Protein profile

PA4231

salicylate biosynthesis isochorismate synthase

Genome: NC_002516.2

Gene: pchA PA4231 Structure source: AlphaFold UniProt Q51508

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Amino acids 476

Annotations 5

Features 10

PDB binders 5

Druggability 0.861

Overview

Basic information about this protein and its source genome.

Accession: PA4231
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pchA PA4231
Status: annotated
Amino acids: 476
Structure source: AlphaFold

5.4.4.2

GO:0008909 Catalysis of the reaction: chorismate = isochorismate. GO:0042864 The chemical reactions and pathways resulting in the formation of the siderochrome pyochelin (2-(2-o-hydroxyphenyl-2-thiazolin-4-yl)-3-methylthiazolidine-4-carboxylic acid). GO:0009697 The chemical reactions and pathways resulting in the formation of salicylic acid (2-hydroxybenzoic acid), a derivative of benzoic acid. GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
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 0.861

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

5.4.4.2

Gene Ontology (GO)

GO:0008909 Catalysis of the reaction: chorismate = isochorismate.
GO:0042864 The chemical reactions and pathways resulting in the formation of the siderochrome pyochelin (2-(2-o-hydroxyphenyl-2-thiazolin-4-yl)-3-methylthiazolidine-4-carboxylic acid).
GO:0009697 The chemical reactions and pathways resulting in the formation of salicylic acid (2-hydroxybenzoic acid), a derivative of benzoic acid.
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
181	202	MobiDBLite	mobidb-lite	consensus disorder prediction
33	460	SUPERFAMILY	SSF56322	ADC synthase
33	460	InterPro	IPR005801	ADC synthase
108	460	NCBIfam	TIGR00543	isochorismate synthase
108	460	InterPro	IPR004561	Isochorismate synthase
200	452	Pfam	PF00425	chorismate binding enzyme
200	452	InterPro	IPR015890	Chorismate-utilising enzyme, C-terminal
24	462	PANTHER	PTHR42839	ISOCHORISMATE SYNTHASE ENTC
13	462	Gene3D	G3DSA:3.60.120.10	Anthranilate synthase
13	462	InterPro	IPR005801	ADC synthase

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 PA4231	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
1				0.706
3				0.437
18				0.436

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.

68 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
0GA	5CWA	P9WFX2	238.2 Da LogP 1.46 TPSA 104.1	✓ Ro5	✓ Clean	`C/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O`
15P	3OS6	A0A6H3A7J7	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
ISC	5JXZ	P0AEJ3	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O`
ISJ	5JXZ	P0AEJ3	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O`
TAR	2EUA	P38051	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@@H](C(=O)O)O)(C(=O)O)O`

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
CHEMBL1088356	P0AEJ2	—	506.0 Da LogP 1.70 TPSA 190.7	1 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc(…`
CHEMBL1088493	P0AEJ2	—	570.6 Da LogP 1.17 TPSA 217.4	2 viol.	✓ Clean	`NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c…`
CHEMBL1094067	P0AEJ2	—	660.6 Da LogP 1.47 TPSA 264.1	2 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2…`
CHEMBL1094068	P0AEJ2	—	643.7 Da LogP 2.39 TPSA 206.9	1 viol.	✓ Clean	`NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c…`
CHEMBL1094069	P0AEJ2	—	751.8 Da LogP 4.53 TPSA 233.2	1 viol.	✓ Clean	`CC(C(=O)N[C@@H](CCCNC(=O)c1cccc(OCC(=O)O)c1)C(=…`
CHEMBL1094070	P0AEJ2	—	681.7 Da LogP 1.30 TPSA 258.8	3 viol.	✓ Clean	`COc1cc(OC)cc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=…`
CHEMBL1094071	P0AEJ2	—	680.7 Da LogP 1.80 TPSA 220.3	1 viol.	✓ Clean	`NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c…`
CHEMBL1094072	P0AEJ2	—	670.1 Da LogP 2.25 TPSA 240.3	2 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2…`
CHEMBL1094717	P0AEJ2	—	448.9 Da LogP 1.59 TPSA 164.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cccc(Cl)c…`
CHEMBL1095961	P0AEJ2	—	716.2 Da LogP 2.59 TPSA 240.3	2 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CSCCCNC(=O)c2cccc(OCC(=O)O)…`
CHEMBL216545	P0AEJ2	—	196.2 Da LogP 0.85 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)COc1cccc(C(=O)O)c1`
CHEMBL216601	P0AEJ2	—	195.2 Da LogP 0.25 TPSA 89.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCC(=O)O)c1`
CHEMBL385837	P0AEJ2	—	684.1 Da LogP 2.64 TPSA 240.3	2 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OCC(=O)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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3869469	1.000	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(O[C@@H]1C=C(C(=O)O)C=C[C@@H]1O)C(=O)O`
ZINC3869470	1.000	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(O[C@H]1C=C(C(=O)O)C=C[C@@H]1O)C(=O)O`
ZINC3869471	1.000	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O`
ZINC3869472	1.000	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(O[C@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC332363	0.750	226.2 Da LogP 0.61 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)COc1cccc(OCC(=O)O)c1`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC19432051	0.714	209.2 Da LogP 0.64 TPSA 89.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCCC(=O)O)c1`
ZINC19504011	0.706	210.2 Da LogP 0.94 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)COc1cccc(C(=O)O)c1`
ZINC34161407	0.706	210.2 Da LogP 0.94 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1cccc(OCC(=O)O)c1`
ZINC6743571	0.706	257.3 Da LogP 2.24 TPSA 61.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCCOc2ccccc2)c1`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC1532902	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	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`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC20368408	0.694	209.2 Da LogP 0.34 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)COc1cccc(C(N)=O)c1`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC12501520	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC36904157	0.688	278.0 Da LogP 1.75 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1cccc(I)c1`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC6743468	0.688	258.3 Da LogP 2.84 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCCOc2ccccc2)c1`
ZINC19396530	0.686	209.2 Da LogP 0.51 TPSA 75.6	✓ Ro5	✓ Clean	`CNC(=O)COc1cccc(C(=O)O)c1`
ZINC20271516	0.686	209.2 Da LogP 0.51 TPSA 75.6	✓ Ro5	✓ Clean	`CNC(=O)c1cccc(OCC(=O)O)c1`
ZINC21952551	0.686	223.2 Da LogP 0.85 TPSA 66.8	✓ Ro5	✓ Clean	`CN(C)C(=O)COc1cccc(C(=O)O)c1`
ZINC58329168	0.686	271.3 Da LogP 2.63 TPSA 61.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCCCOc2ccccc2)c1`
ZINC70461259	0.684	270.3 Da LogP 1.80 TPSA 81.4	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCC(=O)Nc2ccccc2)c1`
ZINC96288856	0.676	224.2 Da LogP 1.63 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)CCCOc1cccc(C(=O)O)c1`
ZINC32832572	0.676	271.3 Da LogP 1.77 TPSA 78.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OC(=O)COc2ccccc2)c1`

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.