KpATCC43816 Protein target profile

purE

Accession: VK055_2069

Gene: purE AIK80674.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 1 reaction UniProt A0A0H3GJC7

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Length 169

Pocket druggability (P2Rank · AlphaFold DB model) 0.235

Metabolic reactions 1

Chokepoint Yes

Direct ligand evidence 0 82 total records

Functional annotation 1 EC 2 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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

Main supporting evidence

Metabolic chokepoint Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model. Central metabolic position More central than 93.0% of genes in this genome. No isoenzyme backup detected Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. 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 (%): 26.389 Lower values reduce human off-target concern.
Human E-value: 1.36e-07
Gut microbiome similarity: 29.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 66.667 Higher values support similarity to known essential genes.
DEG E-value: 1.28e-74 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 95.91 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) 0.235

Structure A0A0H3GJC7

Pocket Pocket 1

Druggability (FPocket) 0.468

Structure A0A0H3GJC7

Pocket Pocket 12

ColabFold model

P2Rank 0.276 · Pocket 1

FPocket 0.46 · Pocket 11

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 1393 / 4744 genomes with a hit

Prevalence 29.4%

Metabolic context

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

Explore metabolic network

Attractive metabolic target: catalyzes a producing & consuming chokepoint reaction in Purine metabolism, no isoenzyme backup detected, more central than 93.0% of genes in this genome.

Relative network centrality 93.0% more central than 93.0% of genes in this genome

Chokepoint Chokepoint gene

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MSSRNNSARIAIVMGSKSDWATMQFTAEILDALNVPYHVEVVSAHRTPDKLFSFAESAESHGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYSIVQMPRGIPVGTLAIGKAGAANAGLLAAQILAQHDAELHQRLSAWRQAQTDEVLDNPDPRGAA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Subcellular localization

Localization: Unknown

Enzyme Commission (EC)

5.4.99.18

Gene Ontology (GO)

GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate.
GO:0034023 Catalysis of the reaction: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole = 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
8	159	SMART	SM01001	AIRC_2
8	159	InterPro	IPR000031	PurE domain
1	169	Gene3D	G3DSA:3.40.50.1970	-
5	166	PIRSF	PIRSF001338	AIR_carboxylase
5	166	InterPro	IPR024694	PurE, prokaryotic type
9	165	SUPERFAMILY	SSF52255	N5-CAIR mutase (phosphoribosylaminoimidazole carboxylase, PurE)
3	164	PANTHER	PTHR23046	PHOSPHORIBOSYLAMINOIMIDAZOLE CARBOXYLASE CATALYTIC SUBUNIT
3	164	InterPro	IPR024694	PurE, prokaryotic type
10	163	Hamap	MF_01929	N5-carboxyaminoimidazole ribonucleotide mutase [purE].
10	163	InterPro	IPR033747	Class I PurE
10	163	NCBIfam	TIGR01162	5-(carboxyamino)imidazole ribonucleotide mutase
10	163	InterPro	IPR000031	PurE domain
10	157	Pfam	PF00731	AIR carboxylase
10	157	InterPro	IPR000031	PurE domain
1	169	FunFam	G3DSA:3.40.50.1970:FF:000004	N5-carboxyaminoimidazole ribonucleotide mutase

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

0.235

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Surrounding area

Pocket 2 P2Rank #2

0.057

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #12

0.468

Show in viewer

Surrounding area

Residue sets

UniProt: Binding site:16-16

UniProt: Binding site:19-19

UniProt: Binding site:46-46

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_A0A0H3GJC7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_2069	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.

82 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 32 records from similar proteins

Structural ligands 9 0 loaded crystals

Measured bioactivity 23 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

AIR PDB via homolog 295.2 Da · LogP -1.81 · TPSA 160.3 Open detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

C2R PDB via homolog Detail RCSB PDB

CO2 PDB via homolog Detail RCSB PDB

F6R 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
AIR RCSB PDB	1D7A	P0AG18	295.2 Da LogP -1.81 TPSA 160.3	✓ Ro5	✓ Clean	`c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(…`
ANP RCSB PDB	6YB9	P22234	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
C2R RCSB PDB	2NSJ	P0AG18	339.2 Da LogP -2.11 TPSA 197.6	1 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
CO2 RCSB PDB	2H31	P22234	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
F6R RCSB PDB	3OPQ	Q5NGE9	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O`
ICR RCSB PDB	2FWP	Q2QJL3	339.2 Da LogP -2.68 TPSA 193.2	1 viol.	✓ Clean	`[H]/N=C\1/[C@@H](N=CN1[C@H]2[C@@H]([C@@H]([C@H]…`
NIA RCSB PDB	2ATE	P0AG18	340.2 Da LogP -1.90 TPSA 203.4	✓ Ro5	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
OK8 RCSB PDB	6YB8	P22234	454.3 Da LogP -3.15 TPSA 264.0	2 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
RLK RCSB PDB	7ALE	P22234	515.4 Da LogP 1.68 TPSA 125.0	1 viol.	✓ Clean	`CN(C)CCCS(=O)(=O)N1CCN(CC1)c2ccc(c(c2)NC(=O)c3c…`

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
CHEMBL4439335 ChEMBL	P22234	8.00 ~10.0 nM	411.9 Da LogP 3.23 TPSA 96.4	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)cc3)ccc2Cl)co1`
CHEMBL4446674 ChEMBL	P22234	8.00 ~10.0 nM	388.9 Da LogP 3.03 TPSA 111.0	✓ Ro5	✓ Clean	`CCNCCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4518584 ChEMBL	P22234	8.00 ~10.0 nM	360.8 Da LogP 2.25 TPSA 111.0	✓ Ro5	✓ Clean	`CNCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4536252 ChEMBL	P22234	8.00 ~10.0 nM	415.9 Da LogP 3.56 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)…`
CHEMBL4546611 ChEMBL	P22234	8.00 ~10.0 nM	443.9 Da LogP 2.66 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)…`
CHEMBL4575613 ChEMBL	P22234	8.00 ~10.0 nM	440.9 Da LogP 3.41 TPSA 109.3	✓ Ro5	✓ Clean	`CN1CCC(NCc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)…`
CHEMBL4593253 ChEMBL	P22234	8.00 ~10.0 nM	400.9 Da LogP 3.17 TPSA 111.0	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1`
CHEMBL4444329 ChEMBL	P22234	7.60 ~25.1 nM	421.9 Da LogP 3.62 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1nc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4445038 ChEMBL	P22234	7.60 ~25.1 nM	426.9 Da LogP 2.97 TPSA 100.5	✓ Ro5	✓ Clean	`CN1CCN(Cc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)c…`
CHEMBL4446513 ChEMBL	P22234	7.60 ~25.1 nM	400.9 Da LogP 3.77 TPSA 93.6	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4454750 ChEMBL	P22234	7.60 ~25.1 nM	402.8 Da LogP 2.56 TPSA 119.4	✓ Ro5	✓ Clean	`CN(C)CCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4458444 ChEMBL	P22234	7.60 ~25.1 nM	429.9 Da LogP 2.27 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCN(CCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)c…`
CHEMBL4462176 ChEMBL	P22234	7.60 ~25.1 nM	427.5 Da LogP 3.62 TPSA 106.5	✓ Ro5	✓ Clean	`CSc1ccc(-c2ccc(OCCCN(C)C)nc2)cc1NC(=O)c1coc(N)n1`
CHEMBL4466767 ChEMBL	P22234	7.60 ~25.1 nM	457.9 Da LogP 2.24 TPSA 131.3	✓ Ro5	✓ Clean	`CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4…`
CHEMBL4470155 ChEMBL	P22234	7.60 ~25.1 nM	415.9 Da LogP 3.56 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)…`
CHEMBL4473997 ChEMBL	P22234	7.60 ~25.1 nM	401.9 Da LogP 3.16 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4476811 ChEMBL	P22234	7.60 ~25.1 nM	471.9 Da LogP 2.44 TPSA 122.5	✓ Ro5	✓ Clean	`CN(C)CCC(=O)N1CC(Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(…`
CHEMBL4516092 ChEMBL	P22234	7.60 ~25.1 nM	412.9 Da LogP 2.63 TPSA 109.3	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1`
CHEMBL4538041 ChEMBL	P22234	7.60 ~25.1 nM	471.9 Da LogP 2.58 TPSA 122.5	✓ Ro5	✓ Clean	`CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N…`
CHEMBL4570990 ChEMBL	P22234	7.60 ~25.1 nM	388.9 Da LogP 2.98 TPSA 102.2	✓ Ro5	✓ Clean	`CN(C)CCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4585820 ChEMBL	P22234	7.60 ~25.1 nM	415.9 Da LogP 1.93 TPSA 114.2	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3cnn(CCN4CCNCC4)c3)ccc2Cl)co1`
CHEMBL4590239 ChEMBL	P22234	7.60 ~25.1 nM	431.9 Da LogP 1.70 TPSA 131.3	✓ Ro5	✓ Clean	`CN(C)CCNC(=O)Cn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3…`
CHEMBL554752 ChEMBL	P38024	6.41 ~389.0 nM	340.2 Da LogP -1.90 TPSA 203.4	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])cnn1[C@@H]1O[C@H](COP(=O)(O)O…`

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
ZINC100065511 ZINC	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC100085043 ZINC	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC104869937 ZINC	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC13537943 ZINC	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC4096533 ZINC	1.000	339.2 Da LogP -2.11 TPSA 197.6	1 viol.	✓ Clean	`Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC85994845 ZINC	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC5132038 ZINC	0.897	290.2 Da LogP -3.90 TPSA 185.0	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC103317774 ZINC	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC12501010 ZINC	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC22048479 ZINC	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC3869390 ZINC	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869391 ZINC	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC3869392 ZINC	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869393 ZINC	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC4096500 ZINC	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC1529626 ZINC	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC1532567 ZINC	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC1532851 ZINC	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC30320708 ZINC	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC12502210 ZINC	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)COP(=O…`
ZINC12502212 ZINC	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC12502214 ZINC	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)COP(=…`
ZINC12502216 ZINC	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O…`
ZINC4523251 ZINC	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)COP(…`
ZINC4523255 ZINC	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=…`
ZINC4523257 ZINC	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)COP(=…`
ZINC4523259 ZINC	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O…`
ZINC4096553 ZINC	0.732	454.3 Da LogP -3.15 TPSA 264.0	2 viol.	✓ Clean	`Nc1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)ncn1[C@@H]1O[C…`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC4879884 ZINC	0.694	260.2 Da LogP -2.02 TPSA 156.9	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O…`
ZINC4879885 ZINC	0.694	260.2 Da LogP -2.02 TPSA 156.9	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](…`
ZINC4879887 ZINC	0.694	260.2 Da LogP -2.02 TPSA 156.9	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O…`
ZINC4879888 ZINC	0.694	260.2 Da LogP -2.02 TPSA 156.9	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](…`
ZINC88466335 ZINC	0.660	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1c(N)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC5809524 ZINC	0.654	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5809525 ZINC	0.654	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC3593496 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC1532524 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC16546001 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC1785780 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC1785781 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]…`
ZINC3861744 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869480 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869482 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC3954230 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8613159 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8952080 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H…`
ZINC9007749 ZINC	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]…`

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.

purE

Strong target candidate with converging metabolic, structural and chemical evidence.

Main supporting evidence

Risks to review

Evidence coverage

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Metabolic context

Sequence

Functional annotations

Subcellular localization

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · P2Rank

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry

Pathways