Protein profile

PA2512

anthranilate dioxygenase large subunit

Genome: NC_002516.2

Gene: antA PA2512 Structure source: AlphaFold UniProt Q9I0X0

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Amino acids 464

Annotations 4

Features 32

PDB binders 19

Druggability 0.87

Overview

Basic information about this protein and its source genome.

Accession: PA2512
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: antA PA2512
Status: annotated
Amino acids: 464
Structure source: AlphaFold

GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands. GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate. GO:0005506 Binding to an iron (Fe) ion. GO:0044237 OBSOLETE. The chemical reactions and pathways by which individual cells transform chemical substances.

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 0.87

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
GO:0005506 Binding to an iron (Fe) ion.
GO:0044237 OBSOLETE. The chemical reactions and pathways by which individual cells transform chemical substances.

Sequence Features

Domain/signature hits from InterPro and related databases.

32 records

Show feature table

Start	End	DB	Term	Name
15	452	NCBIfam	TIGR03228	anthranilate 1,2-dioxygenase large subunit
15	452	InterPro	IPR017638	Anthranilate 1,2-dioxygenase, large subunit
52	136	Pfam	PF00355	Rieske [2Fe-2S] domain
52	136	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
21	165	SUPERFAMILY	SSF50022	ISP domain
21	165	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
203	394	Pfam	PF00848	Ring hydroxylating alpha subunit (catalytic domain)
203	394	InterPro	IPR015879	Aromatic-ring-hydroxylating dioxygenase, alpha subunit, C-terminal domain
95	118	ProSitePatterns	PS00570	Bacterial ring hydroxylating dioxygenases alpha-subunit signature.
95	118	InterPro	IPR015881	Aromatic-ring-hydroxylating dioxygenase, 2Fe-2S-binding site
53	171	CDD	cd03469	Rieske_RO_Alpha_N
3	454	PANTHER	PTHR43756	CHOLINE MONOOXYGENASE, CHLOROPLASTIC
3	454	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
171	451	SUPERFAMILY	SSF55961	Bet v1-like
164	450	Gene3D	G3DSA:3.90.380.10	-
88	108	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
88	108	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
194	216	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
194	216	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
151	177	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
151	177	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
67	82	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
67	82	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
37	62	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
37	62	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
109	129	PRINTS	PR00090	Ring hydroxylating dioxygenase alpha-subunit signature
109	129	InterPro	IPR001663	Aromatic-ring-hydroxylating dioxygenase, alpha subunit
199	449	CDD	cd08879	RHO_alpha_C_AntDO-like
50	163	Gene3D	G3DSA:2.102.10.10	-
50	163	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
54	162	ProSiteProfiles	PS51296	Rieske [2Fe-2S] iron-sulfur domain profile.
54	162	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain

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...

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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 PA2512	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
13				0.597
1				0.518
2				0.463
3				0.263

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.

69 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
15O	4HJL	P0A111	162.6 Da LogP 3.49 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2Cl`
16M	4HM2	P0A111	138.2 Da LogP 2.80 TPSA 0.0	✓ Ro5	✓ Clean	`CCSc1ccccc1`
16N	4HM4	P0A111	118.2 Da LogP 2.18 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCC2`
16Q	4HM6	P0A111	122.2 Da LogP 2.09 TPSA 9.2	✓ Ro5	✓ Clean	`CCOc1ccccc1`
16R	4HM8	P0A111	124.2 Da LogP 2.41 TPSA 0.0	✓ Ro5	✓ Clean	`CSc1ccccc1`
1ON	4HM1	P0A111	132.2 Da LogP 1.82 TPSA 17.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCC2=O`
3NT	2HMO	P0A111	137.1 Da LogP 1.90 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1cccc(c1)[N+](=O)[O-]`
AN3	2HMM	P0A111	178.2 Da LogP 3.99 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2cc3ccccc3cc2c1`
BNL	1ULJ	Q53122	154.2 Da LogP 3.35 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccccc2`
FES	3EN1	A5W4F2	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
IAC	4HM0	P0A111	175.2 Da LogP 1.79 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)O`
IND	1EG9	P0A110	117.2 Da LogP 2.17 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc[nH]2`
MBN	3EN1	A5W4F2	92.1 Da LogP 2.00 TPSA 0.0	✓ Ro5	✓ Clean	`Cc1ccccc1`
NPY	1O7G	P0A110	128.2 Da LogP 2.84 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2ccccc2c1`
PE3	3EN1	A5W4F2	634.8 Da LogP -0.81 TPSA 160.5	2 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
PEY	2HMK	P0A111	178.2 Da LogP 3.99 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)ccc3c2cccc3`
PYJ	4HM3	P0A111	106.2 Da LogP 2.25 TPSA 0.0	✓ Ro5	✓ Clean	`CCc1ccccc1`
SYN	4HM7	P0A111	104.2 Da LogP 2.33 TPSA 0.0	✓ Ro5	✓ Clean	`C=Cc1ccccc1`
UNU	4HKV	P0A111	121.1 Da LogP 0.79 TPSA 43.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)N`

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).

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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1721417	0.900	208.3 Da LogP 3.48 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1CCc2ccccc2-c2ccccc21`
ZINC3085979	0.842	253.3 Da LogP 1.85 TPSA 77.2	✓ Ro5	Alert	`NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2985405	0.810	258.3 Da LogP 3.54 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1ccc(OCCOc2ccccc2)cc1`
ZINC82046450	0.808	213.2 Da LogP 3.57 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1`
ZINC4701957	0.773	272.3 Da LogP 3.93 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1ccc(OCCCOc2ccccc2)cc1`
ZINC1532617	0.767	203.2 Da LogP 1.36 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)Cc1c[nH]c2ccccc12`
ZINC84689016	0.767	203.2 Da LogP 1.16 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)Cc1c[nH]c2ccccc2c1=O`
ZINC1681580	0.714	208.3 Da LogP 3.02 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1c2ccccc2CCc2ccccc21`
ZINC3848035	0.714	236.3 Da LogP 2.85 TPSA 34.1	✓ Ro5	Alert	`O=C1C(=O)c2ccccc2CCc2ccccc21`
ZINC2984940	0.708	258.3 Da LogP 3.54 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1cccc(OCCOc2ccccc2)c1`
ZINC2985329	0.708	302.4 Da LogP 3.56 TPSA 36.9	✓ Ro5	✓ Clean	`CCOc1ccc(OCCOCCOc2ccccc2)cc1`
ZINC57380	0.706	232.2 Da LogP 0.91 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)Cc1c[nH]c2ccccc12`
ZINC141670423	0.700	229.2 Da LogP 3.70 TPSA 52.4	✓ Ro5	✓ Clean	`Cc1cccc(Oc2cccc([N+](=O)[O-])c2)c1`
ZINC205262	0.697	264.3 Da LogP 3.03 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1`
ZINC57378	0.697	203.2 Da LogP 2.58 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCc1c[nH]c2ccccc12`
ZINC1629403	0.696	222.3 Da LogP 3.21 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1Cc2ccccc2CCc2ccccc21`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1690614	0.688	233.2 Da LogP 1.50 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(O)C(Cc1c[nH]c2ccccc12)C(=O)O`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC2991309	0.680	272.3 Da LogP 3.93 TPSA 27.7	✓ Ro5	✓ Clean	`CCOc1cccc(OCCCOc2ccccc2)c1`
ZINC32303164	0.679	213.2 Da LogP 3.57 TPSA 43.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1`
ZINC235956	0.676	250.3 Da LogP 3.35 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1`
ZINC37632580	0.676	245.3 Da LogP 3.75 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCCCc1c[nH]c2ccccc12`
ZINC83138985	0.676	223.7 Da LogP 2.40 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cl)Cc1c[nH]c2ccccc12`

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.