Protein profile

PA0118

hypothetical protein

Genome: NC_002516.2

Gene: PA0118 Structure source: AlphaFold UniProt Q9I714

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Amino acids 195

Annotations 7

Features 10

PDB binders 7

Druggability 0.804

Overview

Basic information about this protein and its source genome.

Accession: PA0118
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0118
Status: annotated
Amino acids: 195
Structure source: AlphaFold

5.99.1.4

GO:0018845 Catalysis of the reaction: 2-hydroxychromene-2-carboxylate = (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate. (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate is also known as trans-o-hydroxybenzylidenepyruvate. GO:0004602 Catalysis of the reaction: 2 glutathione + H2O2 = oxidized glutathione + 2 H2O. GO:0004364 Catalysis of the reaction: RX + glutathione = an S-substituted glutathione + a halide anion + H+. GO:0006749 The chemical reactions and pathways involving glutathione, the tripeptide glutamylcysteinylglycine, which acts as a coenzyme for some enzymes and as an antioxidant in the protection of sulfhydryl groups in enzymes and other proteins; it has a specific role in the reduction of hydrogen peroxide (H2O2) and oxidized ascorbate, and it participates in the gamma-glutamyl cycle. GO:1901170 The chemical reactions and pathways resulting in the breakdown of naphthalene. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.57
Human E-value: 1.84e-19
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.804

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

5.99.1.4

Gene Ontology (GO)

GO:0018845 Catalysis of the reaction: 2-hydroxychromene-2-carboxylate = (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate. (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate is also known as trans-o-hydroxybenzylidenepyruvate.
GO:0004602 Catalysis of the reaction: 2 glutathione + H2O2 = oxidized glutathione + 2 H2O.
GO:0004364 Catalysis of the reaction: RX + glutathione = an S-substituted glutathione + a halide anion + H+.
GO:0006749 The chemical reactions and pathways involving glutathione, the tripeptide glutamylcysteinylglycine, which acts as a coenzyme for some enzymes and as an antioxidant in the protection of sulfhydryl groups in enzymes and other proteins; it has a specific role in the reduction of hydrogen peroxide (H2O2) and oxidized ascorbate, and it participates in the gamma-glutamyl cycle.
GO:1901170 The chemical reactions and pathways resulting in the breakdown of naphthalene.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
4	193	Pfam	PF01323	DSBA-like thioredoxin domain
4	193	InterPro	IPR001853	DSBA-like thioredoxin domain
3	194	PANTHER	PTHR42943	GLUTATHIONE S-TRANSFERASE KAPPA
1	195	PIRSF	PIRSF006386	HCCAis_GSTk
1	195	InterPro	IPR014440	HCCA isomerase/glutathione S-transferase kappa
1	195	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
5	194	CDD	cd03022	DsbA_HCCA_Iso
5	194	InterPro	IPR044087	2-hydroxychromene-2-carboxylate isomerase NahD-like
1	194	SUPERFAMILY	SSF52833	Thioredoxin-like
1	194	InterPro	IPR036249	Thioredoxin-like superfamily

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 PA0118	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				0.804
2				0.514

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.

58 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
2C2	2IMD	Q51948	192.2 Da LogP 0.87 TPSA 66.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C=C[C@](O2)(C(=O)O)O`
CXS	2IMD	Q51948	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
GSF	1YZX	Q9Y2Q3	339.3 Da LogP -2.91 TPSA 196.1	1 viol.	✓ Clean	`C(CC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)[C@@H…`
GSH	1R4W	P24473	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N`
GTX	3RPN	Q9Y2Q3	392.5 Da LogP -0.54 TPSA 160.4	✓ Ro5	✓ Clean	`CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=…`
TOH	2IMD	Q51948	192.2 Da LogP 1.06 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)C=CC(=O)C(=O)O)O`
TOM	2IMF	Q51948	206.2 Da LogP 1.36 TPSA 63.6	✓ Ro5	✓ Clean	`COc1ccccc1C=CC(=O)C(=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
CHEMBL4129274	Q9Y2Q3	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`

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
ZINC2004372	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC3830891	1.000	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830892	1.000	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830893	1.000	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830894	1.000	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC38364153	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC5828410	0.821	306.3 Da LogP -2.81 TPSA 164.6	1 viol.	✓ Clean	`NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O`
ZINC1710230	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC13549503	0.780	321.4 Da LogP -2.12 TPSA 147.8	✓ Ro5	✓ Clean	`COC(=O)[C@@H](N)CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O`
ZINC4096455	0.775	321.4 Da LogP -1.82 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)C(=O)O`
ZINC14880561	0.769	419.5 Da LogP 0.96 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCCCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N…`
ZINC14880563	0.769	419.5 Da LogP 0.96 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NC…`
ZINC14880565	0.769	419.5 Da LogP 0.96 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NC…`
ZINC3874923	0.769	391.5 Da LogP 0.18 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=…`
ZINC3874924	0.769	391.5 Da LogP 0.18 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(…`
ZINC3874925	0.769	391.5 Da LogP 0.18 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(…`
ZINC3874926	0.769	391.5 Da LogP 0.18 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC…`
ZINC8234408	0.769	419.5 Da LogP 0.96 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC…`
ZINC8234409	0.769	447.6 Da LogP 1.74 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N…`
ZINC2554974	0.750	289.3 Da LogP -1.73 TPSA 158.8	✓ Ro5	✓ Clean	`CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC3870040	0.750	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O`
ZINC3870041	0.750	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O`
ZINC3870042	0.750	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O`
ZINC3870043	0.750	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O`
ZINC3778474	0.727	349.4 Da LogP -1.34 TPSA 147.8	✓ Ro5	✓ Clean	`CC(C)OC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O…`
ZINC3778476	0.727	335.4 Da LogP -1.73 TPSA 147.8	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O`
ZINC5497203	0.727	335.4 Da LogP -1.73 TPSA 147.8	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H](N)C(=O)O`
ZINC5497237	0.727	335.4 Da LogP -1.73 TPSA 147.8	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@@H](N)C(=O)O`
ZINC5497239	0.727	335.4 Da LogP -1.73 TPSA 147.8	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](N)C(=O)O`
ZINC17379074	0.719	294.4 Da LogP 4.00 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccccc1/C=C\C(=O)/C=C/c1ccccc1OC`
ZINC1857622746	0.719	294.4 Da LogP 4.00 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccccc1C=CC(=O)C=Cc1ccccc1OC`
ZINC353397	0.719	294.4 Da LogP 4.00 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1OC`
ZINC4974444	0.719	294.4 Da LogP 4.00 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccccc1/C=C\C(=O)/C=C\c1ccccc1OC`
ZINC1532230	0.714	321.4 Da LogP -1.77 TPSA 158.8	✓ Ro5	✓ Clean	`CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC4556979	0.714	321.4 Da LogP -1.77 TPSA 158.8	✓ Ro5	✓ Clean	`CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC4556980	0.714	321.4 Da LogP -1.77 TPSA 158.8	✓ Ro5	✓ Clean	`CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC4556981	0.714	321.4 Da LogP -1.77 TPSA 158.8	✓ Ro5	✓ Clean	`CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC15924509	0.706	238.3 Da LogP 3.59 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccccc1/C=C\C(=O)c1ccccc1`
ZINC4473135	0.706	238.3 Da LogP 3.59 TPSA 26.3	✓ Ro5	✓ Clean	`COc1ccccc1/C=C/C(=O)c1ccccc1`
ZINC4534315	0.698	363.4 Da LogP -0.60 TPSA 158.8	✓ Ro5	✓ Clean	`CCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC1616624	0.698	355.3 Da LogP -3.25 TPSA 213.2	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)…`
ZINC1616625	0.698	355.3 Da LogP -3.25 TPSA 213.2	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CS(=O)(=O)O)C(=O)NCC(=O)O…`
ZINC1616626	0.698	355.3 Da LogP -3.25 TPSA 213.2	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O…`
ZINC1616627	0.698	355.3 Da LogP -3.25 TPSA 213.2	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CS(=O)(=O)O)C(=O)NCC(=O)O)…`
ZINC12496578	0.675	275.3 Da LogP -2.12 TPSA 158.8	✓ Ro5	✓ Clean	`C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC13522300	0.667	349.4 Da LogP -1.86 TPSA 175.9	✓ Ro5	✓ Clean	`CC(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=…`
ZINC1556486	0.667	266.3 Da LogP 3.39 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O`
ZINC3872732	0.667	336.3 Da LogP -1.72 TPSA 188.2	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O`
ZINC4544084	0.667	335.4 Da LogP -1.38 TPSA 158.8	✓ Ro5	✓ Clean	`CCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC4544085	0.667	335.4 Da LogP -1.38 TPSA 158.8	✓ Ro5	✓ Clean	`CCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O`

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.