KpKP13 Protein target profile

DNA-directed RNA polymerase subunit beta'

Accession: KP13_01361

Gene: rpoC AHE46938.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GGP0

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Length 1407

Pocket druggability (P2Rank · AlphaFold DB model) 0.704

Direct ligand evidence 0 87 total records

Functional annotation 1 EC 7 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.70. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 35 structural and 2 bioactivity records.

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

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 (%): 44.681 Lower values reduce human off-target concern.
Human E-value: 9.73e-20
Gut microbiome similarity: 7.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 98.081 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 86.11 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) 0.704

Structure A0A0H3GGP0

Pocket Pocket 1

Druggability (FPocket) 0.373

Structure A0A0H3GGP0

Pocket Pocket 100

ColabFold model

P2Rank 0.782 · Pocket 1

FPocket 0.723 · Pocket 116

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 354 / 4744 genomes with a hit

Prevalence 7.5%

Sequence

Primary amino-acid sequence viewer.

MKDLLKFLKAQTKTEEFDAIKIALASPDMIRSWSFGEVKKPETINYRTFKPERDGLFCARIFGPVKDYECLCGKYKRLKHRGVICEKCGVEVTQTKVRRERMGHIELACPTAHIWFLKSLPSRIGLLLDMPLRDIERVLYFESYVVIEGGMTNLERNQILTEEQYLDALEEFGDEFDAKMGAEAIQALLRNMDLEQECEQLREELNETNSETKRKKLTKRIKLLEAFVQSGNKPEWMILTVLPVLPPDLRPLVPLDGGRFATSDLNDLYRRVINRNNRLKRLLDLAAPDIIVRNEKRMLQEAVDALLDNGRRGRAITGSNKRPLKSLADMIKGKQGRFRQNLLGKRVDYSGRSVITVGPYLRLHQCGLPKKMALELFKPFIYGKLELRGLATTIKAAKKMVEREEAVVWDILDEVIREHPVLLNRAPTLHRLGIQAFEPVLIEGKAIQLHPLVCAAYNADFDGDQMAVHVPLTLEAQLEARALMMSTNNILSPANGEPIIVPSQDVVLGLYYMTRDSVNAKGEGMVLTGPKEAERIYRAGLASLHARVKVRITEYEKDDNGEFVAKTSLKDTTVGRAILWMIVPKGLPFSIVNQALGKKAISKMLNTCYRILGLKPTVIFADQTMYTGFAYAARSGASVGIDDMVIPEKKYEIISEAEAEVAEIQEQFQSGLVTAGERYNKVIDIWAAANDRVSKAMMDNLQTETVINRDGQEEQQVSFNSIYMMADSGARGSAAQIRQLAGMRGLMAKPDGSIIETPITANFREGLNVLQYFISTHGARKGLADTALKTANSGYLTRRLVDVAQDLVVTEDDCGTLEGITMTPVIEGGDVKEPLRDRVLGRVTAEDVLKPGTADILVPRNTLLHEHWCDLLEANSVDSVKVRSVVSCDTDFGVCAHCYGRDLARGHLINKGEAIGVIAAQSIGEPGTQLTMRTFHIGGAASRAAAESSIQVKNKGSIKLSNAKSVVNSSGKLVITSRNTELKLIDEFGRTKESYKVPYGAVMAKGDGEQVAGGETVANWDPHTMPVITEVSGFIRFTDMIDGQTITRQTDELTGLSSLVVLDSAERTAGGKDLRPALKIVDAQGNDVLIPGTDMPAQYFLPGKAIVQLEDGVQISSGDTLARIPQESGGTKDITGGLPRVADLFEARRPKEPAILAEISGIISFGKETKGKRRLVITPVDGSEPYEEMIPKWRQLNVFEGERVERGDVVSDGPEAPHDILRLRGVHAVTRYIVNEVQDVYRLQGVKINDKHIEVIVRQMLRKATIESAGSSDFLEGEQVEYSRVKIANRELEANGKVGATFSRDLLGITKASLATESFISAASFQETTRVLTEAAVAGKRDELRGLKENVIVGRLIPAGTGYAYHQDRMRRRAAGELPAAPQVSVEEASANLAELLNAGLGGSDND

MKDLLKFLKAQTKTEEFDAIKIALASPDMIRSWSFGEVKKPETINYRTFKPERDGLFCARIFGPVKDYECLCGKYKRLKHRGVICEKCGVEVTQTKVRRERMGHIELACPTAHIWFLKSLPSRIGLLLDMPLRDIERVLYFESYVVIEGGMTNLERNQILTEEQYLDALEEFGDEFDAKMGAEAIQALLRNMDLEQECEQLREELNETNSETKRKKLTKRIKLLEAFVQSGNKPEWMILTVLPVLPPDLRPLVPLDGGRFATSDLNDLYRRVINRNNRLKRLLDLAAPDIIVRNEKRMLQEAVDALLDNGRRGRAITGSNKRPLKSLADMIKGKQGRFRQNLLGKRVDYSGRSVITVGPYLRLHQCGLPKKMALELFKPFIYGKLELRGLATTIKAAKKMVEREEAVVWDILDEVIREHPVLLNRAPTLHRLGIQAFEPVLIEGKAIQLHPLVCAAYNADFDGDQMAVHVPLTLEAQLEARALMMSTNNILSPANGEPIIVPSQDVVLGLYYMTRDSVNAKGEGMVLTGPKEAERIYRAGLASLHARVKVRITEYEKDDNGEFVAKTSLKDTTVGRAILWMIVPKGLPFSIVNQALGKKAISKMLNTCYRILGLKPTVIFADQTMYTGFAYAARSGASVGIDDMVIPEKKYEIISEAEAEVAEIQEQFQSGLVTAGERYNKVIDIWAAANDRVSKAMMDNLQTETVINRDGQEEQQVSFNSIYMMADSGARGSAAQIRQLAGMRGLMAKPDGSIIETPITANFREGLNVLQYFISTHGARKGLADTALKTANSGYLTRRLVDVAQDLVVTEDDCGTLEGITMTPVIEGGDVKEPLRDRVLGRVTAEDVLKPGTADILVPRNTLLHEHWCDLLEANSVDSVKVRSVVSCDTDFGVCAHCYGRDLARGHLINKGEAIGVIAAQSIGEPGTQLTMRTFHIGGAASRAAAESSIQVKNKGSIKLSNAKSVVNSSGKLVITSRNTELKLIDEFGRTKESYKVPYGAVMAKGDGEQVAGGETVANWDPHTMPVITEVSGFIRFTDMIDGQTITRQTDELTGLSSLVVLDSAERTAGGKDLRPALKIVDAQGNDVLIPGTDMPAQYFLPGKAIVQLEDGVQISSGDTLARIPQESGGTKDITGGLPRVADLFEARRPKEPAILAEISGIISFGKETKGKRRLVITPVDGSEPYEEMIPKWRQLNVFEGERVERGDVVSDGPEAPHDILRLRGVHAVTRYIVNEVQDVYRLQGVKINDKHIEVIVRQMLRKATIESAGSSDFLEGEQVEYSRVKIANRELEANGKVGATFSRDLLGITKASLATESFISAASFQETTRVLTEAAVAGKRDELRGLKENVIVGRLIPAGTGYAYHQDRMRRRAAGELPAAPQVSVEEASANLAELLNAGLGGSDND

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.7.7.6

Gene Ontology (GO)

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:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0006351 The synthesis of an RNA transcript from a DNA template.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0000428 A protein complex that possesses DNA-directed RNA polymerase activity.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0008270 Binding to a zinc ion (Zn).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

46 records

Show feature table

Start	End	DB	Term	Name
184	218	Coils	Coil	Coil
948	1022	FunFam	G3DSA:2.40.50.100:FF:000019	DNA-directed RNA polymerase subunit beta
19	1367	NCBIfam	TIGR02386	DNA-directed RNA polymerase subunit beta'
19	1367	InterPro	IPR012754	DNA-directed RNA polymerase, subunit beta-prime, bacterial type
1275	1295	Coils	Coil	Coil
373	416	Gene3D	G3DSA:1.10.40.90	-
15	813	CDD	cd01609	RNAP_beta'_N
907	1363	CDD	cd02655	RNAP_beta'_C
1151	1215	Gene3D	G3DSA:2.40.50.100	-
948	1022	Gene3D	G3DSA:2.40.50.100	-
7	128	Gene3D	G3DSA:4.10.860.120	RNA polymerase II, clamp domain
7	128	InterPro	IPR044893	RNA polymerase Rpb1, clamp domain superfamily
10	1374	Hamap	MF_01322	DNA-directed RNA polymerase subunit beta' [rpoC].
10	1374	InterPro	IPR012754	DNA-directed RNA polymerase, subunit beta-prime, bacterial type
1023	1126	FunFam	G3DSA:2.40.50.100:FF:000016	DNA-directed RNA polymerase subunit beta
332	486	Gene3D	G3DSA:2.40.40.20	-
235	514	SMART	SM00663	rpolaneu7
235	514	InterPro	IPR006592	RNA polymerase, N-terminal
1316	1377	FunFam	G3DSA:1.10.150.390:FF:000002	DNA-directed RNA polymerase subunit beta''
1316	1375	Gene3D	G3DSA:1.10.150.390	-
1135	1314	Gene3D	G3DSA:1.10.1790.20	-
16	1363	SUPERFAMILY	SSF64484	beta and beta-prime subunits of DNA dependent RNA-polymerase
15	342	Pfam	PF04997	RNA polymerase Rpb1, domain 1
15	342	InterPro	IPR007080	RNA polymerase Rpb1, domain 1
489	644	Pfam	PF04983	RNA polymerase Rpb1, domain 3
489	644	InterPro	IPR007066	RNA polymerase Rpb1, domain 3
1151	1215	FunFam	G3DSA:2.40.50.100:FF:000012	DNA-directed RNA polymerase subunit beta
25	1363	PANTHER	PTHR19376	DNA-DIRECTED RNA POLYMERASE
25	1363	InterPro	IPR045867	DNA-directed RNA polymerase, subunit beta-prime
638	790	Gene3D	G3DSA:1.10.132.30	-
638	790	InterPro	IPR038120	RNA polymerase Rpb1, funnel domain superfamily
1023	1126	Gene3D	G3DSA:2.40.50.100	-
674	763	Pfam	PF05000	RNA polymerase Rpb1, domain 4
674	763	InterPro	IPR007083	RNA polymerase Rpb1, domain 4
638	790	FunFam	G3DSA:1.10.132.30:FF:000003	DNA-directed RNA polymerase subunit beta
489	637	Gene3D	G3DSA:1.10.274.100	RNA polymerase Rpb1, domain 3
489	637	InterPro	IPR042102	RNA polymerase Rpb1, domain 3 superfamily
489	637	FunFam	G3DSA:1.10.274.100:FF:000002	DNA-directed RNA polymerase subunit beta
372	413	FunFam	G3DSA:1.10.40.90:FF:000001	DNA-directed RNA polymerase subunit beta
12	132	FunFam	G3DSA:4.10.860.120:FF:000001	DNA-directed RNA polymerase subunit beta
392	485	Pfam	PF00623	RNA polymerase Rpb1, domain 2
392	485	InterPro	IPR000722	RNA polymerase, alpha subunit
344	393	Pfam	PF00623	RNA polymerase Rpb1, domain 2
344	393	InterPro	IPR000722	RNA polymerase, alpha subunit
766	1315	Pfam	PF04998	RNA polymerase Rpb1, domain 5
766	1315	InterPro	IPR007081	RNA polymerase Rpb1, domain 5

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

0.704

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Surrounding area

Pocket 2 P2Rank #2

0.507

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Surrounding area

Pocket 3 P2Rank #3

0.483

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Surrounding area

Pocket 4 P2Rank #4

0.343

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Surrounding area

Pocket 5 P2Rank #5

0.188

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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 #100

0.373 Unusual size

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Surrounding area

Pocket 2 FPocket #7

0.333

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Surrounding area

Pocket 3 FPocket #12

0.237

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Surrounding area

Residue sets

UniProt: Binding site:460-460

UniProt: Binding site:462-462

UniProt: Binding site:464-464

UniProt: Binding site:70-70

UniProt: Binding site:72-72

UniProt: Binding site:814-814

UniProt: Binding site:85-85

UniProt: Binding site:88-88

UniProt: Binding site:888-888

UniProt: Binding site:895-895

UniProt: Binding site:898-898

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.782

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Surrounding area

Pocket 2 P2Rank #2

0.67

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Surrounding area

Pocket 3 P2Rank #3

0.425

Likely same site as FPocket 35 5.8 Å 21 shared residues 95% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.397

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Surrounding area

Pocket 5 P2Rank #5

0.202

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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 #116

0.723 Unusual size

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Surrounding area

Pocket 2 FPocket #35

0.617 Unusual size

Likely same site as P2Rank 3 5.8 Å 21 shared residues 95% of smaller site

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Surrounding area

Pocket 3 FPocket #5

0.504 Unusual size

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 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
AlphaFold DB AF_A0A0H3GGP0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01361	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.

87 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 37 records from similar proteins

Structural ligands 35 0 loaded crystals

Measured bioactivity 2 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0O2 PDB via homolog 683.1 Da · LogP -2.10 · TPSA 392.2 Open detail RCSB PDB

118 PDB via homolog Detail RCSB PDB

1N7 PDB via homolog Detail RCSB PDB

2KH 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
0O2 RCSB PDB	4JK2	P0A8T7	683.1 Da LogP -2.10 TPSA 392.2	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
118 RCSB PDB	6XLJ	P0A8T7	430.2 Da LogP 3.06 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4`
1N7 RCSB PDB	6N57	P0A8T7	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…`
2KH RCSB PDB	5W51	P04050	483.2 Da LogP -2.93 TPSA 267.2	2 viol.	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
2TM RCSB PDB	4OIO	Q8RQE8	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	A7ZUK2	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	A7ZUK2	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	A7ZUK2	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	A7ZUK2	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	A7ZUK2	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	A7ZUK2	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	P0A8T7	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	P0A8T7	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	P9WGY7	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	P9WGY7	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccccc3`
AHW RCSB PDB	5OT2	P04050	186.3 Da LogP 3.41 TPSA 9.2	✓ Ro5	✓ Clean	`CCc1ccc2ccc(cc2c1)OC`
APC RCSB PDB	2O5J	Q8RQE8	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	Q8RQE8	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	P9WGY7	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	Q8RQE8	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	Q8RQE8	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@@](=…`
DGT RCSB PDB	2E2I	P04050	507.2 Da LogP -1.31 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O…`
DPO RCSB PDB	5IPL	P0A8T7	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
DUT RCSB PDB	2NVQ	P04050	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=…`
FI8 RCSB PDB	6BZO	P9WGY7	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@…`
G2P RCSB PDB	2E2J	P04050	521.2 Da LogP -2.22 TPSA 289.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
G4P RCSB PDB	4JK1	P0A8T7	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…`
NE6 RCSB PDB	3DXJ	Q8RQE8	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	Q8RQE8	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
PPV RCSB PDB	6UPZ	P04050	178.0 Da LogP -0.81 TPSA 124.3	✓ Ro5	✓ Clean	`OP(=O)(O)OP(=O)(O)O`
PUM RCSB PDB	5X21	Q8RQE8	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	P0A8T7	472.6 Da LogP 6.96 TPSA 78.9	1 viol.	✓ Clean	`CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc…`
RFP RCSB PDB	5UHG	P9WGY7	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…`
STD RCSB PDB	1ZYR	Q8RQE8	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	Q8RQE8	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
CHEMBL486231 ChEMBL	P24928	—	500.2 Da LogP -1.13 TPSA 244.1	3 viol.	✓ Clean	`C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(…`
CHEMBL573352 ChEMBL	P24928	—	267.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@…`

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
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`
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…`
ZINC104869865 ZINC	0.823	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	0.823	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	0.823	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	0.823	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	0.823	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	0.823	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	0.823	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)(…`
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…`
ZINC1600536 ZINC	0.762	296.4 Da LogP 2.68 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1C`
ZINC6491543 ZINC	0.762	296.4 Da LogP 2.68 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1C`
ZINC12503703 ZINC	0.727	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(…`
ZINC8215878 ZINC	0.727	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O…`
ZINC2651112 ZINC	0.723	364.5 Da LogP 4.04 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1`
ZINC12503440 ZINC	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC1530370 ZINC	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[…`
ZINC28631009 ZINC	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[…`
ZINC3872740 ZINC	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC3872741 ZINC	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O…`
ZINC3872742 ZINC	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC3872743 ZINC	0.708	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O…`
ZINC12501413 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC12958448 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC1532555 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC16546189 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC2159505 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3073318 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869963 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869965 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC9334496 ZINC	0.703	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC6650165 ZINC	0.696	412.4 Da LogP 4.69 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1C(F)(F)F)c1…`
ZINC6650169 ZINC	0.696	412.4 Da LogP 4.69 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1C(F)(F)F)c1c…`
ZINC72399572 ZINC	0.692	492.7 Da LogP 3.43 TPSA 93.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCCN(C)C)[C@H]1CC[C@H]2[C@H]3[C@…`
ZINC1601274 ZINC	0.690	344.4 Da LogP 3.67 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1ccccc1`
ZINC6575235 ZINC	0.690	344.4 Da LogP 3.67 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)c1ccccc1`
ZINC1157590 ZINC	0.689	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1`
ZINC1157591 ZINC	0.689	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1`
ZINC1889002139 ZINC	0.684	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002140 ZINC	0.684	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002141 ZINC	0.684	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC1889002142 ZINC	0.684	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC33637075 ZINC	0.667	200.3 Da LogP 3.80 TPSA 9.2	✓ Ro5	✓ Clean	`CCCc1ccc2cc(OC)ccc2c1`
ZINC11571738 ZINC	0.660	427.5 Da LogP 4.58 TPSA 61.4	✓ Ro5	Alert	`Cc1cc(N2CCCC2)ccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)…`
ZINC11571742 ZINC	0.660	427.5 Da LogP 4.58 TPSA 61.4	✓ Ro5	Alert	`Cc1cc(N2CCCC2)ccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c…`
ZINC22067099 ZINC	0.660	373.5 Da LogP 4.08 TPSA 55.4	✓ Ro5	✓ Clean	`Cc1ccccc1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC22067102 ZINC	0.660	373.5 Da LogP 4.08 TPSA 55.4	✓ Ro5	✓ Clean	`Cc1ccccc1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC543330 ZINC	0.659	298.3 Da LogP 2.81 TPSA 78.4	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)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.

Sequence

UniProt A0A0H3GGP0

Chemistry

ChEMBL CHEMBL486231 ChEMBL CHEMBL573352