Protein profile

PA5143

imidazoleglycerol-phosphate dehydratase

Genome: NC_002516.2

Gene: PA5143 hisB Structure source: AlphaFold UniProt Q9HU41

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Amino acids 197

Annotations 4

Features 22

PDB binders 5

Druggability 0.311

Overview

Basic information about this protein and its source genome.

Accession: PA5143
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5143 hisB
Status: annotated
Amino acids: 197
Structure source: AlphaFold

4.2.1.19

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004424 Catalysis of the reaction: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate = 3-(imidazol-4-yl)-2-oxopropyl phosphate + H2O. GO:0000105 The chemical reactions and pathways resulting in the formation of L-histidine, 2-amino-3-(1H-imidazol-4-yl)propanoic acid.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.311

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

4.2.1.19

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004424 Catalysis of the reaction: D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate = 3-(imidazol-4-yl)-2-oxopropyl phosphate + H2O.
GO:0000105 The chemical reactions and pathways resulting in the formation of L-histidine, 2-amino-3-(1H-imidazol-4-yl)propanoic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
89	181	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
89	181	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
4	197	Hamap	MF_00076	Imidazoleglycerol-phosphate dehydratase [hisB].
4	197	InterPro	IPR000807	Imidazoleglycerol-phosphate dehydratase
63	76	ProSitePatterns	PS00954	Imidazoleglycerol-phosphate dehydratase signature 1.
63	76	InterPro	IPR020565	Imidazoleglycerol-phosphate dehydratase, conserved site
4	88	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
4	88	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
92	197	Gene3D	G3DSA:3.30.230.40	Imidazole glycerol phosphate dehydratase; domain 1
92	197	InterPro	IPR038494	Imidazole glycerol phosphate dehydratase domain superfamily
2	197	PANTHER	PTHR23133	IMIDAZOLEGLYCEROL-PHOSPHATE DEHYDRATASE HIS7
2	197	InterPro	IPR000807	Imidazoleglycerol-phosphate dehydratase
158	170	ProSitePatterns	PS00955	Imidazoleglycerol-phosphate dehydratase signature 2.
158	170	InterPro	IPR020565	Imidazoleglycerol-phosphate dehydratase, conserved site
1	91	FunFam	G3DSA:3.30.230.40:FF:000003	Imidazoleglycerol-phosphate dehydratase HisB
1	91	Gene3D	G3DSA:3.30.230.40	Imidazole glycerol phosphate dehydratase; domain 1
1	91	InterPro	IPR038494	Imidazole glycerol phosphate dehydratase domain superfamily
33	176	Pfam	PF00475	Imidazoleglycerol-phosphate dehydratase
33	176	InterPro	IPR000807	Imidazoleglycerol-phosphate dehydratase
6	197	CDD	cd07914	IGPD
6	197	InterPro	IPR000807	Imidazoleglycerol-phosphate dehydratase
92	197	FunFam	G3DSA:3.30.230.40:FF:000002	Imidazoleglycerol-phosphate dehydratase

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA5143	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
6				0.311

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.

54 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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
5DL	5EKW	O23346	207.1 Da LogP -1.18 TPSA 108.5	✓ Ro5	✓ Clean	`c1ncn(n1)C[C@@H](CP(=O)(O)O)O`
5LD	6FWH	L8H477	207.1 Da LogP -1.18 TPSA 108.5	✓ Ro5	✓ Clean	`c1ncn(n1)C[C@H](CP(=O)(O)O)O`
EMC	1RHY	P0CO22	229.7 Da LogP 0.97 TPSA 0.0	✓ Ro5	✓ Clean	`CC[Hg+]`
IYP	4MU4	O23346	238.1 Da LogP -1.09 TPSA 135.9	✓ Ro5	✓ Clean	`c1c([nH]cn1)[C@@H]([C@@H](COP(=O)(O)O)O)O`
TRI	4MU0	O23346	69.1 Da LogP -0.20 TPSA 41.6	✓ Ro5	✓ Clean	`c1[nH]cnn1`

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
CHEMBL50542	P0CO23	9.22	207.1 Da LogP -1.18 TPSA 108.5	✓ Ro5	✓ Clean	`O=P(O)(O)CC(O)Cn1cncn1`
CHEMBL63035	P0CO23	7.82	206.1 Da LogP -1.22 TPSA 114.3	✓ Ro5	✓ Clean	`NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL60155	P0CO23	7.10	340.3 Da LogP 0.02 TPSA 126.6	✓ Ro5	✓ Clean	`O=C(COc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL303762	P0CO23	6.64	264.2 Da LogP -2.07 TPSA 137.6	✓ Ro5	✓ Clean	`O=C(CO)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL418642	P0CO23	6.64	354.3 Da LogP 0.41 TPSA 126.6	✓ Ro5	✓ Clean	`CC(Oc1ccccc1)C(=O)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL62933	P0CO23	6.60	356.3 Da LogP 0.73 TPSA 117.3	✓ Ro5	✓ Clean	`O=C(CSc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL423851	P0CO23	6.57	338.3 Da LogP 0.57 TPSA 117.3	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL64769	P0CO23	6.47	304.3 Da LogP 0.52 TPSA 117.3	✓ Ro5	✓ Clean	`CCCCCC(=O)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL66416	P0CO23	6.47	324.3 Da LogP 0.18 TPSA 117.3	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL304038	P0CO23	6.26	374.7 Da LogP 0.67 TPSA 126.6	✓ Ro5	✓ Clean	`O=C(COc1ccc(Cl)cc1)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL63147	P0CO23	6.25	330.3 Da LogP 0.24 TPSA 117.3	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL65577	P0CO23	6.16	334.3 Da LogP -0.72 TPSA 143.6	✓ Ro5	✓ Clean	`COC(=O)CCCC(=O)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL293612	P0CO23	6.10	248.2 Da LogP -1.04 TPSA 117.3	✓ Ro5	✓ Clean	`CC(=O)NC(Cn1cncn1)CP(=O)(O)O`
CHEMBL294077	P0CO23	6.10	380.4 Da LogP 0.92 TPSA 117.3	✓ Ro5	✓ Clean	`CC1(CCC(=O)NC(Cn2cncn2)CP(=O)(O)O)SCCS1`
CHEMBL294774	P0CO23	6.06	330.3 Da LogP 0.91 TPSA 117.3	✓ Ro5	✓ Clean	`O=C(CCC1CCCC1)NC(Cn1cncn1)CP(=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
ZINC3869788	1.000	238.1 Da LogP -1.09 TPSA 135.9	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H](O)[C@@H](O)c1cnc[nH]1`
ZINC585150369	0.576	304.3 Da LogP 0.88 TPSA 78.3	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccccc1)C(=O)NCCOCCn1cncn1`
ZINC585150371	0.576	304.3 Da LogP 0.88 TPSA 78.3	✓ Ro5	✓ Clean	`C[C@H](Oc1ccccc1)C(=O)NCCOCCn1cncn1`
ZINC58481767	0.567	336.4 Da LogP 2.41 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](Oc1ccccc1)C(=O)NCc1ccc(Cn2cncn2)cc1`
ZINC58481768	0.567	336.4 Da LogP 2.41 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccccc1)C(=O)NCc1ccc(Cn2cncn2)cc1`
ZINC32904430	0.561	312.4 Da LogP 2.25 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)NCc1ccc(Cn2cncn2)cc1`
ZINC32818630	0.544	322.4 Da LogP 2.02 TPSA 69.0	✓ Ro5	✓ Clean	`O=C(COc1ccccc1)NCc1ccccc1Cn1cncn1`
ZINC585150491	0.525	290.3 Da LogP 0.49 TPSA 78.3	✓ Ro5	✓ Clean	`O=C(COc1ccccc1)NCCOCCn1cncn1`
ZINC767103616	0.525	288.4 Da LogP 0.78 TPSA 80.0	✓ Ro5	✓ Clean	`O=C(CCCn1cncn1)N[C@@H](CO)Cc1ccccc1`
ZINC23950802	0.525	336.4 Da LogP 2.91 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccc(-n2cncn2)…`
ZINC23950804	0.525	336.4 Da LogP 2.91 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H](C)Oc1ccccc1)c1ccc(-n2cncn2)…`
ZINC23950806	0.525	336.4 Da LogP 2.91 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccc(-n2cncn2)c…`
ZINC23950808	0.525	336.4 Da LogP 2.91 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccc(-n2cncn2)…`
ZINC55968721	0.517	324.4 Da LogP 3.06 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(CSc1ccccc1)Nc1ccccc1Cn1cncn1`
ZINC55968998	0.517	306.4 Da LogP 2.90 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)Nc1ccccc1Cn1cncn1`
ZINC71185604	0.517	264.4 Da LogP 1.48 TPSA 59.8	✓ Ro5	✓ Clean	`C[C@@H](Cc1cccs1)NC(=O)CCn1cncn1`
ZINC71185605	0.517	264.4 Da LogP 1.48 TPSA 59.8	✓ Ro5	✓ Clean	`C[C@H](Cc1cccs1)NC(=O)CCn1cncn1`
ZINC23404910	0.509	236.3 Da LogP 1.05 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(CCn1cncn1)NCc1cccs1`
ZINC12974659	0.508	322.4 Da LogP 2.52 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)COc1ccccc1)c1ccc(-n2cncn2)cc1`
ZINC12974661	0.508	322.4 Da LogP 2.52 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)COc1ccccc1)c1ccc(-n2cncn2)cc1`
ZINC25691862	0.508	312.4 Da LogP 2.75 TPSA 59.8	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)Cc1cccs1)c1ccc(-n2cncn2)cc1`
ZINC25691866	0.508	312.4 Da LogP 2.75 TPSA 59.8	✓ Ro5	✓ Clean	`C[C@H](NC(=O)Cc1cccs1)c1ccc(-n2cncn2)cc1`
ZINC43246290	0.508	338.4 Da LogP 2.37 TPSA 78.3	✓ Ro5	✓ Clean	`O=C(COc1ccccc1)Nc1cccc(OCCn2cncn2)c1`
ZINC952964804	0.508	286.3 Da LogP 1.20 TPSA 60.2	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccccc1)C(=O)N1CC(Cn2cncn2)C1`
ZINC952964814	0.508	286.3 Da LogP 1.20 TPSA 60.2	✓ Ro5	✓ Clean	`C[C@H](Oc1ccccc1)C(=O)N1CC(Cn2cncn2)C1`
ZINC222782383	0.500	335.4 Da LogP 2.55 TPSA 72.7	✓ Ro5	✓ Clean	`O=C(CCc1cccnc1)N[C@@H](CCn1cncn1)c1ccccc1`
ZINC222782450	0.500	335.4 Da LogP 2.55 TPSA 72.7	✓ Ro5	✓ Clean	`O=C(CCc1cccnc1)N[C@H](CCn1cncn1)c1ccccc1`
ZINC23735477	0.500	244.3 Da LogP 1.03 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(CCn1cncn1)NCCc1ccccc1`
ZINC31778	0.500	235.3 Da LogP 2.76 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(CC)NC(=O)[C@@H](C)Oc1ccccc1`
ZINC42501941	0.500	249.3 Da LogP 1.69 TPSA 46.9	✓ Ro5	✓ Clean	`C[C@@H](Cn1cccn1)NC(=O)Cc1cccs1`
ZINC42501944	0.500	249.3 Da LogP 1.69 TPSA 46.9	✓ Ro5	✓ Clean	`C[C@H](Cn1cccn1)NC(=O)Cc1cccs1`
ZINC4675339	0.500	235.3 Da LogP 2.76 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(CC)NC(=O)[C@H](C)Oc1ccccc1`
ZINC67872208	0.500	263.4 Da LogP 2.08 TPSA 46.9	✓ Ro5	✓ Clean	`CC[C@@H](Cn1ccnc1)NC(=O)Cc1cccs1`
ZINC67872210	0.500	263.4 Da LogP 2.08 TPSA 46.9	✓ Ro5	✓ Clean	`CC[C@H](Cn1ccnc1)NC(=O)Cc1cccs1`

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.