Protein profile

PA0202

amidase

Genome: NC_002516.2

Gene: PA0202 Structure source: AlphaFold UniProt Q9I6T6

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Amino acids 485

Annotations 1

Features 8

PDB binders 3

Druggability 0.784

Overview

Basic information about this protein and its source genome.

Accession: PA0202
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0202
Status: annotated
Amino acids: 485
Structure source: AlphaFold

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.559
Human E-value: 4e-22
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 0.784

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
7	480	Gene3D	G3DSA:3.90.1300.10	Amidase signature (AS) domain
7	480	InterPro	IPR036928	Amidase signature (AS) superfamily
12	482	PANTHER	PTHR11895	TRANSAMIDASE
12	482	InterPro	IPR000120	Amidase
4	471	SUPERFAMILY	SSF75304	Amidase signature (AS) enzymes
4	471	InterPro	IPR036928	Amidase signature (AS) superfamily
31	462	Pfam	PF01425	Amidase
31	462	InterPro	IPR023631	Amidase signature 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 PA0202	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				0.784
2				0.322

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.

55 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
CXS	4YJI	C3UWD1	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
TYL	4YJI	C3UWD1	151.2 Da LogP 1.35 TPSA 49.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(cc1)O`
UNU	3A1I	Q7DKE4	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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL184238	Q6GMR7	8.30	338.4 Da LogP 3.87 TPSA 81.4	✓ Ro5	✓ Clean	`NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1`
CHEMBL177577	Q6GMR7	7.87	334.4 Da LogP 5.11 TPSA 56.0	1 viol.	✓ Clean	`O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1`

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
ZINC1238258	1.000	338.4 Da LogP 3.87 TPSA 81.4	✓ Ro5	✓ Clean	`NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1`
ZINC2004372	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC82307241	0.864	242.3 Da LogP 3.09 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Nc2ccc(O)cc2)cc1`
ZINC3085979	0.842	253.3 Da LogP 1.85 TPSA 77.2	✓ Ro5	Alert	`NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC1710230	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC1722742	0.760	241.3 Da LogP 2.94 TPSA 49.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Cc2ccc(O)cc2)cc1`
ZINC43207849	0.760	354.4 Da LogP 3.58 TPSA 101.7	✓ Ro5	✓ Clean	`NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1`
ZINC434786	0.760	270.3 Da LogP 2.60 TPSA 78.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1`
ZINC1603438	0.682	326.4 Da LogP 3.25 TPSA 99.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)Nc2ccc(NC(C)=O)cc2)cc1`
ZINC1708325	0.682	244.2 Da LogP 2.74 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)cc1)Nc1ccc(O)cc1`
ZINC86021	0.682	268.3 Da LogP 3.27 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2)cc1`
ZINC1480408	0.667	210.3 Da LogP 1.23 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)NC(=S)Nc1ccc(O)cc1`
ZINC2390999	0.655	275.3 Da LogP -1.99 TPSA 172.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC406652	0.655	306.3 Da LogP 2.15 TPSA 95.5	✓ Ro5	Alert	`CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1`
ZINC5856639	0.652	324.3 Da LogP 2.67 TPSA 92.3	✓ Ro5	Alert	`CC(=O)Nc1ccc(C(=O)C(=O)c2ccc(NC(C)=O)cc2)cc1`
ZINC1738990	0.630	233.3 Da LogP 3.42 TPSA 38.3	✓ Ro5	✓ Clean	`Cc1cccc(OC(=O)NC2CCCCC2)c1`
ZINC5188799	0.630	280.5 Da LogP 4.39 TPSA 24.1	✓ Ro5	✓ Clean	`C(CCCNC1CCCCC1)CCNC1CCCCC1`
ZINC149704	0.625	214.1 Da LogP 2.41 TPSA 29.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Br)cc1`
ZINC1646839	0.625	368.4 Da LogP 2.57 TPSA 116.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1`
ZINC3089754	0.625	296.3 Da LogP 2.83 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(C(=O)c2ccc(NC(C)=O)cc2)cc1`
ZINC33433271	0.625	213.2 Da LogP 2.58 TPSA 52.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(Oc2ccccc2)cc1`
ZINC5498726	0.625	342.4 Da LogP 3.41 TPSA 82.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1`
ZINC59679948	0.625	221.3 Da LogP 2.19 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc(C#Cc2ccccc2)cc1`
ZINC71456227	0.625	211.3 Da LogP 2.38 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc(Cc2ccccc2)cc1`
ZINC78961	0.625	261.1 Da LogP 2.25 TPSA 29.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(I)cc1`
ZINC134027	0.615	240.3 Da LogP 2.04 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)c2ccccc2)cc1`
ZINC5160689	0.615	300.3 Da LogP 2.68 TPSA 98.7	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(O)c(-c2cc(NC(C)=O)ccc2O)c1`
ZINC7690249	0.615	241.2 Da LogP 2.00 TPSA 69.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc(OC(=O)c2ccccc2)cc1`
ZINC587876	0.613	254.3 Da LogP 3.10 TPSA 61.7	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(/N=C/c2ccc(O)cc2)cc1`
ZINC1672966	0.611	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC104071814	0.600	296.3 Da LogP 4.02 TPSA 82.9	✓ Ro5	Alert	`CC(=O)Nc1ccc(/N=N\c2ccc(NC(C)=O)cc2)cc1`
ZINC1229589	0.600	300.4 Da LogP 3.75 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Sc2ccc(NC(C)=O)cc2)cc1`
ZINC1233421	0.600	311.3 Da LogP 2.86 TPSA 87.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1`
ZINC13405223	0.600	294.4 Da LogP 3.77 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(/C=C\c2ccc(NC(C)=O)cc2)cc1`
ZINC1403531	0.600	292.3 Da LogP 3.00 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(C#Cc2ccc(NC(C)=O)cc2)cc1`
ZINC1556067	0.600	296.4 Da LogP 3.39 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(CCc2ccc(NC(C)=O)cc2)cc1`
ZINC1685587	0.600	348.4 Da LogP 3.60 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)cc1)c1ccc(C(=O)Nc2ccc(O)cc2)cc1`
ZINC1702463	0.600	225.3 Da LogP 3.62 TPSA 29.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(-c2ccc(C)cc2)cc1`
ZINC17323662	0.600	298.3 Da LogP 2.23 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(/C=C\C(=O)Nc1ccc(O)cc1)Nc1ccc(O)cc1`
ZINC18117924	0.600	296.3 Da LogP 4.02 TPSA 82.9	✓ Ro5	Alert	`CC(=O)Nc1ccc(/N=N/c2ccc(NC(C)=O)cc2)cc1`
ZINC247928	0.600	294.4 Da LogP 3.77 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(/C=C/c2ccc(NC(C)=O)cc2)cc1`
ZINC399682	0.600	207.2 Da LogP 1.40 TPSA 70.2	✓ Ro5	✓ Clean	`CNC(=O)Nc1ccc(NC(C)=O)cc1`
ZINC4503270	0.600	382.4 Da LogP 2.96 TPSA 116.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)CCC(=O)Nc2ccc(NC(C)=O)cc2)cc1`
ZINC4744188	0.600	298.3 Da LogP 2.23 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(/C=C/C(=O)Nc1ccc(O)cc1)Nc1ccc(O)cc1`
ZINC4744189	0.600	300.3 Da LogP 2.46 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(CCC(=O)Nc1ccc(O)cc1)Nc1ccc(O)cc1`
ZINC552816	0.600	229.2 Da LogP 2.35 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)cc1)c1ccc(O)cc1`
ZINC56931	0.600	284.3 Da LogP 3.40 TPSA 67.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2)cc1`
ZINC70468	0.600	282.3 Da LogP 3.19 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1`
ZINC974783	0.600	430.5 Da LogP 4.11 TPSA 116.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)cc…`

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.