Protein profile

PA0996

anthranilate--CoA ligase

Genome: NC_002516.2

Gene: PA0996 pqsA Structure source: Experimental + AlphaFold UniProt Q9I4X3

Export view

Amino acids 517

Annotations 5

Features 16

PDB binders 11

Druggability 0.74

Overview

Basic information about this protein and its source genome.

Accession: PA0996
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0996 pqsA
Status: annotated
Amino acids: 517
Structure source: Experimental + AlphaFold

6.2.1.32

GO:0016878 Catalysis of the joining of an acid and a thiol via a carbon-sulfur bond, with the concomitant hydrolysis of the diphosphate bond in ATP or a similar triphosphate. GO:0018860 Catalysis of the reaction: ATP + anthranilate + CoA = AMP + diphosphate + anthranilyl-CoA. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0044550 The chemical reactions and pathways resulting in the formation of secondary metabolites, the compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.25
Human E-value: 2.78e-10
Gut microbiome off-target: hit
Essential (DEG): N
Localization: CytoplasmicMembrane

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 0.74

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSTLANLTEVLFRLDFDPDTAVYHYRGQTLSRLQCRTYILSQASQLARLLKPGDRVVLALNDSPSLACLFLACIAVGAIPAVINPKSREQALADIAADCQASLVVREADAPSLSGPLAPLTLRAAAGRPLLDDFSLDALVGPADLDWSAFHRQDPAAACFLQYTSGSTGAPKGVMHSLRNTLGFCRAFATELLALQAGDRLYSIPKMFFGYGMGNSLFFPWFSGASALLDDTWPSPERVLENLVAFRPRVLFGVPAIYASLRPQARELLSSVRLAFSAGSPLPRGEFEFWAAHGLEICDGIGATEVGHVFLANRPGQARADSTGLPLPGYECRLVDREGHTIEEAGRQGVLLVRGPGLSPGYWRASEEQQARFAGGWYRTGDLFERDESGAYRHCGREDDLFKVNGRWVVPTQVEQAICRHLPEVSEAVLVPTCRLHDGLRPTLFVTLATPLDDNQILLAQRIDQHLAEQIPSHMLPSQLHVLPALPRNDNGKLARAELRHLADTLYHDNLPEERAC

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

6.2.1.32

Gene Ontology (GO)

GO:0016878 Catalysis of the joining of an acid and a thiol via a carbon-sulfur bond, with the concomitant hydrolysis of the diphosphate bond in ATP or a similar triphosphate.
GO:0018860 Catalysis of the reaction: ATP + anthranilate + CoA = AMP + diphosphate + anthranilyl-CoA.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0044550 The chemical reactions and pathways resulting in the formation of secondary metabolites, the compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
18	404	Pfam	PF00501	AMP-binding enzyme
18	404	InterPro	IPR000873	AMP-dependent synthetase/ligase domain
400	514	Gene3D	G3DSA:3.30.300.30	-
400	514	InterPro	IPR045851	AMP-binding enzyme, C-terminal domain superfamily
414	493	Pfam	PF13193	AMP-binding enzyme C-terminal domain
414	493	InterPro	IPR025110	AMP-binding enzyme, C-terminal domain
1	63	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
2	516	PANTHER	PTHR43352	ACETYL-COA SYNTHETASE
13	397	Gene3D	G3DSA:3.40.50.12780	-
13	397	InterPro	IPR042099	ANL, N-terminal domain
19	500	CDD	cd05919	BCL_like
84	517	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
64	83	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
161	172	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
161	172	InterPro	IPR020845	AMP-binding, conserved site
14	505	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like

3D Structure

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

Loading 3D structure...

Legend High Medium Low

Structural evidence

4 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 5OE3	X-ray	1.43 Å	A,B,C,D	77.2% 1-399	PDBe RCSB PDBj File	Viewing
PDB 5OE6	X-ray	1.67 Å	A,B,C,D	77.2% 1-399	PDBe RCSB PDBj File	Loaded
PDB 5OE5	X-ray	1.74 Å	A	77.2% 1-399	PDBe RCSB PDBj File	Loaded
PDB 5OE4	X-ray	1.90 Å	A,B	77.2% 1-399	PDBe RCSB PDBj File	Loaded
AlphaFold PA0996	AlphaFold	—	—	full sequence	—	Loaded

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
2				0.74
11				0.238

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	12.73	0.66
2	4.65	0.202
3	2.05	0.045
4	1.08	0.007

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				0.612

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.

63 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
3UK	5OE3 1.43 Å Open crystal	466.3 Da LogP -0.42 TPSA 218.2	1 viol.	✓ Clean	`c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([…`
9SN	5OE6 1.67 Å Open crystal	484.3 Da LogP -0.28 TPSA 218.2	1 viol.	✓ Clean	`c1cc(c(c(c1)F)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H…`

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
3SK	4RLQ	Q93TK0	136.2 Da LogP 1.69 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)O`
3U4	4RM2	Q93TK0	140.1 Da LogP 1.52 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)F`
4MA	4RLF	Q93TK0	136.2 Da LogP 1.69 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C(=O)O`
BEZ	2V7B	Q13WK3	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
BU3	5JRH	Q8ZKF6	90.1 Da LogP -0.25 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C)O)O`
C21	4RMN	Q6NC13	128.2 Da LogP 1.45 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(sc1)C(=O)O`
FOA	4RM3	Q93TK0	112.1 Da LogP 0.98 TPSA 50.4	✓ Ro5	✓ Clean	`c1cc(oc1)C(=O)O`
OOB	4ZJZ	Q6NC13	451.3 Da LogP 0.00 TPSA 192.1	1 viol.	✓ Clean	`c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C…`
PRX	1PG3	Q8ZKF6	389.3 Da LogP -0.43 TPSA 175.1	1 viol.	✓ Clean	`CCCO[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)…`

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

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL371502	7.06	466.4 Da LogP -1.58 TPSA 212.0	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…`
CHEMBL377483	6.96	465.4 Da LogP -2.00 TPSA 214.8	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2…`

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

No ChEMBL hits found through similar proteins.

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
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC66672	0.750	240.3 Da LogP 2.92 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)c1ccccc1C(=O)O`
ZINC28567519	0.735	466.4 Da LogP -1.00 TPSA 215.5	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC31539924	0.729	494.4 Da LogP -0.74 TPSA 218.2	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O…`
ZINC14967098	0.727	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033334	0.727	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033425	0.727	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033503	0.727	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC31475423	0.727	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC31516918	0.696	446.4 Da LogP -1.33 TPSA 218.2	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n…`
ZINC12405780	0.694	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832	0.694	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727	0.694	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732	0.694	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC12360002	0.692	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	0.692	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	0.692	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	0.692	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	0.692	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	0.692	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	0.692	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.692	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	0.692	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.692	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	0.692	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC1590056	0.684	238.3 Da LogP 3.37 TPSA 34.1	✓ Ro5	Alert	`Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC13518964	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.683	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	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.683	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	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.683	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	0.683	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	0.683	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC1596373	0.682	210.3 Da LogP 3.53 TPSA 17.1	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)c1ccccc1C`
ZINC1705669	0.682	238.3 Da LogP 3.37 TPSA 34.1	✓ Ro5	Alert	`Cc1ccccc1C(=O)C(=O)c1ccccc1C`
ZINC1710767	0.682	222.3 Da LogP 2.88 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1cccs1)c1cccs1`
ZINC1847557	0.682	218.2 Da LogP 3.20 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1F)c1ccccc1F`
ZINC28713881	0.682	246.2 Da LogP 3.03 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1F)c1ccccc1F`
ZINC2580772	0.680	212.2 Da LogP 3.36 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccccc1-c1ccccc1C(=O)O`
ZINC4299204	0.680	216.2 Da LogP 3.19 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccccc1F`
ZINC4824159	0.677	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`

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.