KpATCC43816 Protein target profile

DNA-directed RNA polymerase, beta subunit

Accession: VK055_3110

Gene: AIK81691.1 rpoB 3D evidence: Experimental + AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A6TGP0

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Length 1342

Pocket druggability (P2Rank · AlphaFold DB model) 0.632

Direct ligand evidence 0 93 total records

Functional annotation 0 EC 4 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.63. Structure available Experimental + AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 43.939 Lower values reduce human off-target concern.
Human E-value: 5.7e-09
Gut microbiome similarity: 6.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 98.51 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 91.96 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.632

Structure A6TGP0

Pocket Pocket 1

Druggability (FPocket) 0.841

Structure A6TGP0

Pocket Pocket 11

ColabFold model

P2Rank 0.54 · Pocket 1

FPocket 0.725 · Pocket 5

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 301 / 4744 genomes with a hit

Prevalence 6.3%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MVYSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAAFRSVFPIQSYSGNSELQYVSYRLGEPVFDVKECQIRGVTYSAPLRVKLRLVIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRSPGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRRKLPATIILRALNYTTEQILDLFFEKVVFEIRDNKLQMELIPERLRGETASFDIEANGKVYVEKGRRITARHIRQLEKDDIKHIEVPVEYIAGKVAAKDYIDEATGELICPANMELSLDLLAKLSQSGHKRIETLFTNDLDHGPYISETVRVDPTNDRLSALVEIYRMMRPGEPPTREAAESLFENLFFSEDRYDLSAVGRMKFNRSLLRDEIEGSGILSKDDIIEVMKKLIDIRNGKGEVDDIDHLGNRRIRSVGEMAENQFRVGLVRVERAVKERLSLGDLDTLMPQDMINAKPISAAVKEFFGSSQLSQFMVQNNPLSEITHKRRISALGPGGLTRERAGFEVRDVHPTHYGRVCPIETPEGPNIGLINSLSVYAQTNEYGFLETPYRKVTNGVVTDEIHYLSAIEEGNYVIAQANSNLDENGHFVEDLVTCRSKGESSLFSRDQVDYMDVSTQQVVSVGASLIPFLEHDDANRALMGANMQRQAVPTLRADKPLVGTGMERAVAVDSGVTAVAKRGGTVQYVDASRIVIKVNEDEMYPGEAGIDIYNLTKYTRSNQNTCINQMPCVSLGEPIERGDVLADGPSTDLGELALGQNMRVAFMPWNGYNFEDSILVSERVVQEDRFTTIHIQELACVSRDTKLGPEEITADIPNVGEAALSKLDESGIVYIGAEVTGGDILVGKVTPKGETQLTPEEKLLRAIFGEKASDVKDSSLRVPNGVSGTVIDVQVFTRDGVEKDKRALEIEEMQLKQAKKDLSEELQILEAGLFSRIYAVLVSGGVEAEKLDKLPRDRWLELGLTDEEKQNQLEQLAEQYDELKHEFEKKLEAKRRKITQGDDLAPGVLKIVKVYLAVKRRIQPGDKMAGRHGNKGVISKINPIEDMPHDANGTPVDIVLNPLGVPSRMNIGQILETHLGMAAKGIGDKINAMLKQQQEVAKLREFIQRAYDLGADVRQKVDLNTFSDEEVLRLAENLRKGMPIATPVFDGAKEAEIKELLQLGDLPTSGQITLFDGRTGEQFERPVTVGYMYMLKLNHLVDDKMHARSTGSYSLVTQQPLGGKAQFGGQRFGEMEVWALEAYGAAYTLQEMLTVKSDDVNGRTKMYKNIVDGNHQMEPGMPESFNVLLKEIRSLGINIELEDE

MVYSYTEKKRIRKDFGKRPQVLDVPYLLSIQLDSFQKFIEQDPEGQYGLEAAFRSVFPIQSYSGNSELQYVSYRLGEPVFDVKECQIRGVTYSAPLRVKLRLVIYEREAPEGTVKDIKEQEVYMGEIPLMTDNGTFVINGTERVIVSQLHRSPGVFFDSDKGKTHSSGKVLYNARIIPYRGSWLDFEFDPKDNLFVRIDRRRKLPATIILRALNYTTEQILDLFFEKVVFEIRDNKLQMELIPERLRGETASFDIEANGKVYVEKGRRITARHIRQLEKDDIKHIEVPVEYIAGKVAAKDYIDEATGELICPANMELSLDLLAKLSQSGHKRIETLFTNDLDHGPYISETVRVDPTNDRLSALVEIYRMMRPGEPPTREAAESLFENLFFSEDRYDLSAVGRMKFNRSLLRDEIEGSGILSKDDIIEVMKKLIDIRNGKGEVDDIDHLGNRRIRSVGEMAENQFRVGLVRVERAVKERLSLGDLDTLMPQDMINAKPISAAVKEFFGSSQLSQFMVQNNPLSEITHKRRISALGPGGLTRERAGFEVRDVHPTHYGRVCPIETPEGPNIGLINSLSVYAQTNEYGFLETPYRKVTNGVVTDEIHYLSAIEEGNYVIAQANSNLDENGHFVEDLVTCRSKGESSLFSRDQVDYMDVSTQQVVSVGASLIPFLEHDDANRALMGANMQRQAVPTLRADKPLVGTGMERAVAVDSGVTAVAKRGGTVQYVDASRIVIKVNEDEMYPGEAGIDIYNLTKYTRSNQNTCINQMPCVSLGEPIERGDVLADGPSTDLGELALGQNMRVAFMPWNGYNFEDSILVSERVVQEDRFTTIHIQELACVSRDTKLGPEEITADIPNVGEAALSKLDESGIVYIGAEVTGGDILVGKVTPKGETQLTPEEKLLRAIFGEKASDVKDSSLRVPNGVSGTVIDVQVFTRDGVEKDKRALEIEEMQLKQAKKDLSEELQILEAGLFSRIYAVLVSGGVEAEKLDKLPRDRWLELGLTDEEKQNQLEQLAEQYDELKHEFEKKLEAKRRKITQGDDLAPGVLKIVKVYLAVKRRIQPGDKMAGRHGNKGVISKINPIEDMPHDANGTPVDIVLNPLGVPSRMNIGQILETHLGMAAKGIGDKINAMLKQQQEVAKLREFIQRAYDLGADVRQKVDLNTFSDEEVLRLAENLRKGMPIATPVFDGAKEAEIKELLQLGDLPTSGQITLFDGRTGEQFERPVTVGYMYMLKLNHLVDDKMHARSTGSYSLVTQQPLGGKAQFGGQRFGEMEVWALEAYGAAYTLQEMLTVKSDDVNGRTKMYKNIVDGNHQMEPGMPESFNVLLKEIRSLGINIELEDE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0032549 Binding to a ribonucleoside, a compound consisting of a purine or pyrimidine nitrogenous base linked to ribose.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0003899 Catalysis of the reaction: nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1). Utilizes a DNA template, i.e. the catalysis of DNA-template-directed extension of the 3'-end of an RNA strand by one nucleotide at a time. Can initiate a chain 'de novo'.
GO:0006351 The synthesis of an RNA transcript from a DNA template.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

49 records

Show feature table

Start	End	DB	Term	Name
591	656	Pfam	PF10385	RNA polymerase beta subunit external 1 domain
591	656	InterPro	IPR019462	DNA-directed RNA polymerase, beta subunit, external 1 domain
151	225	Pfam	PF04561	RNA polymerase Rpb2, domain 2
151	225	InterPro	IPR007642	RNA polymerase Rpb2, domain 2
340	454	Pfam	PF04561	RNA polymerase Rpb2, domain 2
340	454	InterPro	IPR007642	RNA polymerase Rpb2, domain 2
442	713	Gene3D	G3DSA:3.90.1100.10	-
12	1341	SUPERFAMILY	SSF64484	beta and beta-prime subunits of DNA dependent RNA-polymerase
936	970	Coils	Coil	Coil
820	943	Gene3D	G3DSA:2.40.50.150	-
820	943	InterPro	IPR014724	RNA polymerase Rpb2, OB-fold
1037	1242	Gene3D	G3DSA:2.40.270.10	-
1037	1242	InterPro	IPR037033	DNA-directed RNA polymerase, subunit 2, hybrid-binding domain superfamily
18	174	Gene3D	G3DSA:3.90.1100.10	-
716	797	FunFam	G3DSA:2.40.50.100:FF:000006	DNA-directed RNA polymerase subunit beta
338	446	FunFam	G3DSA:3.90.1110.10:FF:000004	DNA-directed RNA polymerase subunit beta
233	441	Gene3D	G3DSA:3.90.1110.10	RNA polymerase Rpb2, domain 2
233	441	InterPro	IPR037034	RNA polymerase Rpb2, domain 2 superfamily
715	795	Gene3D	G3DSA:2.40.50.100	-
1252	1305	Gene3D	G3DSA:3.90.1800.10	RNA polymerase alpha subunit dimerisation domain
1004	1035	Coils	Coil	Coil
717	1264	Pfam	PF00562	RNA polymerase Rpb2, domain 6
717	1264	InterPro	IPR007120	DNA-directed RNA polymerase, subunit 2, hybrid-binding domain
18	154	FunFam	G3DSA:3.90.1100.10:FF:000002	DNA-directed RNA polymerase subunit beta
1009	1242	FunFam	G3DSA:2.40.270.10:FF:000004	DNA-directed RNA polymerase subunit beta
26	500	Pfam	PF04563	RNA polymerase beta subunit
26	500	InterPro	IPR007644	RNA polymerase, beta subunit, protrusion
599	1338	PANTHER	PTHR20856	DNA-DIRECTED RNA POLYMERASE I SUBUNIT 2
599	1338	InterPro	IPR015712	DNA-directed RNA polymerase, subunit 2
27	1340	CDD	cd00653	RNA_pol_B_RPB2
27	1340	InterPro	IPR015712	DNA-directed RNA polymerase, subunit 2
153	268	FunFam	G3DSA:3.90.1110.10:FF:000001	DNA-directed RNA polymerase subunit beta
1266	1340	Pfam	PF04560	RNA polymerase Rpb2, domain 7
1266	1340	InterPro	IPR007641	RNA polymerase Rpb2, domain 7
13	1342	Hamap	MF_01321	DNA-directed RNA polymerase subunit beta [rpoB].
13	1342	InterPro	IPR010243	DNA-directed RNA polymerase beta subunit, bacterial-type
513	580	Pfam	PF04565	RNA polymerase Rpb2, domain 3
513	580	InterPro	IPR007645	RNA polymerase Rpb2, domain 3
1063	1075	ProSitePatterns	PS01166	RNA polymerases beta chain signature.
1063	1075	InterPro	IPR007121	RNA polymerase, beta subunit, conserved site
944	1036	Gene3D	G3DSA:6.10.140.1670	-
798	832	FunFam	G3DSA:2.40.270.10:FF:000003	DNA-directed RNA polymerase subunit beta
592	658	FunFam	G3DSA:2.30.150.10:FF:000001	DNA-directed RNA polymerase subunit beta
833	938	FunFam	G3DSA:2.40.50.150:FF:000001	DNA-directed RNA polymerase subunit beta
8	1339	NCBIfam	TIGR02013	DNA-directed RNA polymerase subunit beta
8	1339	InterPro	IPR010243	DNA-directed RNA polymerase beta subunit, bacterial-type
590	656	Gene3D	G3DSA:2.30.150.10	-
590	656	InterPro	IPR042107	DNA-directed RNA polymerase, beta subunit, external 1 domain superfamily
1252	1305	FunFam	G3DSA:3.90.1800.10:FF:000001	DNA-directed RNA polymerase subunit beta

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.035

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.632

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Surrounding area

Pocket 2 P2Rank #2

0.553

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Surrounding area

Pocket 3 P2Rank #3

0.417

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Surrounding area

Pocket 4 P2Rank #4

0.34

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Surrounding area

Pocket 5 P2Rank #5

0.223

Likely same site as FPocket 11 6.9 Å 10 shared residues 71% of smaller site

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Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #11

0.841 Unusual size

Likely same site as P2Rank 5 6.9 Å 10 shared residues 71% of smaller site

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Surrounding area

Pocket 2 FPocket #4

0.79

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Surrounding area

Pocket 3 FPocket #54

0.281

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Surrounding area

All structural evidence 1 experimental · 2 predicted

Structural evidence

1 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 6IDO	X-ray	—	A	—	PDBe RCSB PDBj File	Viewing
AlphaFold DB AF_A6TGP0	AlphaFold DB	—	—	full sequence	—	Loaded
ColabFold VK055_3110	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

93 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 43 records from similar proteins

Structural ligands 35 0 loaded crystals

Measured bioactivity 8 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

118 PDB via homolog 430.2 Da · LogP 3.06 · TPSA 0.0 Open detail RCSB PDB

1N7 PDB via homolog Detail RCSB PDB

1RL PDB via homolog Detail RCSB PDB

1RM PDB via homolog Detail RCSB PDB

2TM PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
118 RCSB PDB	6XLJ	P0A8V2	430.2 Da LogP 3.06 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4`
1N7 RCSB PDB	6N57	P0A8V2	631.9 Da LogP 2.20 TPSA 164.4	2 viol.	✓ Clean	`C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C…`
1RL RCSB PDB	4KN4	P0A8V2	900.0 Da LogP 6.67 TPSA 216.4	3 viol.	✓ Clean	`CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)[C@](O6…`
1RM RCSB PDB	4KN7	P0A8V2	1035.2 Da LogP 6.62 TPSA 237.5	3 viol.	✓ Clean	`Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C…`
2TM RCSB PDB	4OIO	Q8RQE9	481.2 Da LogP -2.10 TPSA 261.2	2 viol.	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
42S RCSB PDB	4XSX	A7ZUK1	280.2 Da LogP 3.95 TPSA 44.6	✓ Ro5	✓ Clean	`c1ccc(cc1)N/C(=N\O)/c2cccc(c2)C(F)(F)F`
42T RCSB PDB	4XSY	A7ZUK1	483.3 Da LogP 6.71 TPSA 85.8	1 viol.	✓ Clean	`c1ccc(cc1)/N=C(\c2cc(cc(c2)NC(=O)Nc3c(cccc3Cl)C…`
42U RCSB PDB	4XSZ	A7ZUK1	433.5 Da LogP 4.22 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4C…`
4C2 RCSB PDB	4YFN	A7ZUK1	512.5 Da LogP 2.47 TPSA 121.6	1 viol.	✓ Clean	`Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3…`
4C4 RCSB PDB	4YFX	A7ZUK1	431.5 Da LogP 5.36 TPSA 105.8	1 viol.	✓ Clean	`CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)[C@H](C)C…`
4C6 RCSB PDB	4YFK	A7ZUK1	443.5 Da LogP 2.46 TPSA 109.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(=O)(=O)…`
4OD RCSB PDB	4ZH3	P0A8V2	377.1 Da LogP 4.66 TPSA 44.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)/N=C(\c2ccc(c(c2)C(F)(F)F)F)/NO`
4OE RCSB PDB	4ZH4	P0A8V2	324.3 Da LogP 5.04 TPSA 28.7	1 viol.	✓ Clean	`c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F`
88D RCSB PDB	5UHF	P9WGY9	411.4 Da LogP 3.03 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccc[se]3`
88G RCSB PDB	5UHE	P9WGY9	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccccc3`
APC RCSB PDB	2O5J	Q8RQE9	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
C RCSB PDB	5D4D	Q8RQE9	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
C0L RCSB PDB	6EEC	P9WGY9	527.7 Da LogP 6.04 TPSA 122.2	2 viol.	✓ Clean	`C/C=C/C/C=C(\C)/[C@@H](CC/C(=C/C=C(\C)/C(=C1C(=…`
CH1 RCSB PDB	6WOY	Q8RQE9	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO[P@](…`
DCP RCSB PDB	6WOX	Q8RQE9	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=…`
DPO RCSB PDB	5IPL	P0A8V2	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
FI8 RCSB PDB	6BZO	P9WGY9	1058.1 Da LogP 6.23 TPSA 266.7	4 viol.	✓ Clean	`CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)O[C@@H]2[C@H](O[C@…`
G4P RCSB PDB	1SMY	Q8RQE9	603.2 Da LogP -2.22 TPSA 345.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
KNG RCSB PDB	6CUX	P0A8V2	986.1 Da LogP 5.64 TPSA 292.6	4 viol.	Alert	`Cc1c(c2c3c(cc(c2O)NC(=O)/C(=C\CC[C@@H]([C@@H]([…`
NE6 RCSB PDB	3DXJ	Q8RQE9	417.5 Da LogP 4.52 TPSA 99.1	✓ Ro5	✓ Clean	`CCC/C(=C/C=C(\C)/C(=O)C1C(=O)C=C(OC1=O)[C@H](C)…`
POP RCSB PDB	5VO8	Q8RQE9	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
PUM RCSB PDB	5X21	Q8RQE9	486.4 Da LogP -5.32 TPSA 290.0	1 viol.	✓ Clean	`[H]/N=C(/N)\NCC(=O)N([C@@H](CCC(=O)N)C(=O)NC[C@…`
QZY RCSB PDB	6VJS	P0A8V2	472.6 Da LogP 6.96 TPSA 78.9	1 viol.	✓ Clean	`CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc…`
RBT RCSB PDB	2A68	Q8RQE9	847.0 Da LogP 4.62 TPSA 205.5	2 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
RFP RCSB PDB	4KMU	P0A8V2	823.0 Da LogP 4.34 TPSA 220.1	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
RFV RCSB PDB	4OIR	Q8RQE9	699.8 Da LogP 4.60 TPSA 204.5	3 viol.	✓ Clean	`Cc1c(c2c3c(cc(c2O)NC(=O)C(=C/C=C/[C@@H]([C@@H](…`
RPT RCSB PDB	2A69	Q8RQE9	877.0 Da LogP 5.65 TPSA 220.1	4 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
SRN RCSB PDB	6VVS	P60281	807.0 Da LogP 6.80 TPSA 161.2	2 viol.	✓ Clean	`C[C@H]1[C@H]2C\C=C\[C@H]3[C@@H]([C@H]4C[C@@H](O…`
STD RCSB PDB	1ZYR	Q8RQE9	600.7 Da LogP 2.46 TPSA 147.2	1 viol.	✓ Clean	`C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@…`
TGT RCSB PDB	2BE5	Q8RQE9	416.3 Da LogP -3.13 TPSA 228.9	1 viol.	✓ Clean	`CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1909658 ChEMBL	P9WGY9	7.89 ~12.9 nM	820.9 Da LogP 3.23 TPSA 213.8	2 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(…`
CHEMBL1911296 ChEMBL	P9WGY9	7.82 ~15.1 nM	725.9 Da LogP 4.65 TPSA 174.8	2 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(SC)c4c(c3C2=O)C…`
CHEMBL1911286 ChEMBL	P9WGY9	7.68 ~20.9 nM	850.0 Da LogP 5.00 TPSA 218.1	3 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccc…`
CHEMBL1911306 ChEMBL	P9WGY9	6.86 ~138.0 nM	861.0 Da LogP 3.14 TPSA 214.6	2 viol.	✓ Clean	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(c4c5c(nn(CCO)c5c3C)…`
CHEMBL1911298 ChEMBL	P9WGY9	6.85 ~141.3 nM	961.1 Da LogP 4.30 TPSA 237.0	2 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccc…`
CHEMBL184023 ChEMBL	P0A8V2	6.47 ~338.8 nM	417.5 Da LogP 4.80 TPSA 105.8	✓ Ro5	✓ Clean	`CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)…`
CHEMBL1911289 ChEMBL	P9WGY9	6.30 ~501.2 nM	722.8 Da LogP 3.99 TPSA 178.0	2 viol.	Alert	`CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(N(C)C)c4c(c3C2=…`
CHEMBL186014 ChEMBL	P0A8V2	6.04 ~912.0 nM	431.5 Da LogP 5.36 TPSA 105.8	1 viol.	✓ Clean	`CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC12503365 ZINC	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@…`
ZINC13435050 ZINC	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC218114467 ZINC	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC2382315452 ZINC	1.000	416.3 Da LogP -3.13 TPSA 228.9	1 viol.	✓ Clean	`CC(=O)O[C@H]1[C@@H]2O[C@@](C(=O)O)(CS[C@]2(O)C(…`
ZINC2852913 ZINC	1.000	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC2852914 ZINC	1.000	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC31440313 ZINC	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC8215945 ZINC	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@…`
ZINC13435042 ZINC	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O…`
ZINC14960508 ZINC	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=…`
ZINC150304238 ZINC	0.910	486.4 Da LogP -5.32 TPSA 290.0	1 viol.	✓ Clean	`N=C(N)NCC(=O)N(O)[C@@H](CCC(N)=O)C(=O)NC[C@H]1O…`
ZINC105469665 ZINC	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614 ZINC	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894 ZINC	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852 ZINC	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853 ZINC	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854 ZINC	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855 ZINC	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC104869865 ZINC	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O…`
ZINC12504289 ZINC	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC34541308 ZINC	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC35000839 ZINC	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC45284491 ZINC	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC80639694 ZINC	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC8215481 ZINC	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC12360002 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC142514175 ZINC	0.818	483.2 Da LogP 0.19 TPSA 233.1	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC150292410 ZINC	0.817	487.4 Da LogP -4.72 TPSA 284.2	1 viol.	✓ Clean	`N=C(N)NCC(=O)N(O)[C@@H](CCC(=O)O)C(=O)NC[C@H]1O…`
ZINC13518964 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167 ZINC	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.