Protein profile

PA1622

hydrolase

Genome: NC_002516.2

Gene: PA1622 Structure source: Experimental + AlphaFold UniProt Q9I3A0

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Amino acids 286

Annotations 1

Features 13

PDB binders 4

Druggability 0.873

Overview

Basic information about this protein and its source genome.

Accession: PA1622
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1622
Status: annotated
Amino acids: 286
Structure source: Experimental + AlphaFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.0
Human E-value: 5.930000000000001e-21
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 0.873

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:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
10	285	PANTHER	PTHR43798	MONOACYLGLYCEROL LIPASE
28	137	Pfam	PF00561	alpha/beta hydrolase fold
28	137	InterPro	IPR000073	Alpha/beta hydrolase fold-1
4	276	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
4	276	InterPro	IPR029058	Alpha/Beta hydrolase fold
5	285	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
5	285	InterPro	IPR029058	Alpha/Beta hydrolase fold
98	111	PRINTS	PR00111	Alpha/beta hydrolase fold signature
98	111	InterPro	IPR000073	Alpha/beta hydrolase fold-1
112	125	PRINTS	PR00111	Alpha/beta hydrolase fold signature
112	125	InterPro	IPR000073	Alpha/beta hydrolase fold-1
52	67	PRINTS	PR00111	Alpha/beta hydrolase fold signature
52	67	InterPro	IPR000073	Alpha/beta hydrolase fold-1

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

2 + 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 7AL6	X-ray	2.10 Å	A,B,C,D	100.0% 1-286	PDBe RCSB PDBj File	Viewing
PDB 7AL5	X-ray	2.42 Å	A,B,C,D	100.0% 1-286	PDBe RCSB PDBj File	Loaded
AlphaFold PA1622	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
3				0.873
2				0.598
1				0.292

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	5.51	0.263
2	4.18	0.17
3	2.42	0.065
4	1.1	0.008
5	1.09	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				0.891
3				0.452

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.

61 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
BXA	3R3X	Q6NAM1	138.9 Da LogP 0.47 TPSA 37.3	✓ Ro5	✓ Clean	`C(C(=O)O)Br`
FAH	3R3V	Q6NAM1	78.0 Da LogP 0.04 TPSA 37.3	✓ Ro5	✓ Clean	`C(C(=O)O)F`
GOA	3R3Z	Q6NAM1	76.1 Da LogP -0.94 TPSA 57.5	✓ Ro5	✓ Clean	`C(C(=O)O)O`
R3W	3R3W	Q6NAM1	94.5 Da LogP 0.31 TPSA 37.3	✓ Ro5	✓ Clean	`C(C(=O)O)Cl`

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
CHEMBL1891894	Q8NFV4	9.17	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1`
BSU	P95276	7.72	212.3 Da LogP 3.33 TPSA 41.1	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)Nc2ccccc2`
CHEMBL242255	P95276	6.89	276.4 Da LogP 3.59 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2`
CHEMBL1076347	P95276	6.66	315.6 Da LogP 5.29 TPSA 41.1	1 viol.	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1`
CHEMBL4277989	Q6IE26	—	466.5 Da LogP 4.40 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(N1C[C@@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2c…`
CHEMBL4281906	Q6IE26	—	419.4 Da LogP 3.67 TPSA 103.4	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc([N+](…`
CHEMBL4288486	Q6IE26	—	374.4 Da LogP 3.76 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccccc2)nn1`

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
ZINC12416741	1.000	212.3 Da LogP 3.33 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccccc1`
ZINC3895072	1.000	276.4 Da LogP 3.59 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2`
ZINC4741283	1.000	290.5 Da LogP 3.98 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCCC1)NC12CC3CC(CC(C3)C1)C2`
ZINC72138441	1.000	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CC[C@@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc…`
ZINC72138442	1.000	390.5 Da LogP 3.79 TPSA 71.2	✓ Ro5	✓ Clean	`CC[C@H]1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2…`
ZINC409026	0.944	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(NC(=O)Nc2ccccc2)cc1`
ZINC13331740	0.897	248.4 Da LogP 2.81 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCC1)NC12CC3CC(CC(C3)C1)C2`
ZINC4477918	0.828	234.3 Da LogP 2.42 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CC1)NC12CC3CC(CC(C3)C1)C2`
ZINC28416	0.810	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccccc1NC(=O)Nc1ccccc1`
ZINC312939	0.810	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1cccc(NC(=O)Nc2ccccc2)c1`
ZINC409014	0.793	338.2 Da LogP 4.60 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1`
ZINC5670801	0.774	317.1 Da LogP 4.92 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(F)c1)Nc1ccc(Cl)c(Cl)c1`
ZINC1732165	0.773	288.3 Da LogP 5.00 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(-c2ccccc2)cc1`
ZINC236869	0.773	269.3 Da LogP 3.29 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1`
ZINC406515	0.773	228.3 Da LogP 3.04 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(O)cc1`
ZINC276242	0.767	299.1 Da LogP 4.78 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1`
ZINC391457	0.767	282.1 Da LogP 4.03 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(Nc1ccncc1)Nc1ccc(Cl)c(Cl)c1`
ZINC408600	0.767	297.1 Da LogP 4.34 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)cc1)Nc1ccc(Cl)c(Cl)c1`
ZINC246834	0.742	299.1 Da LogP 4.78 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1`
ZINC4069922	0.742	295.2 Da LogP 4.95 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1`
ZINC1732357	0.739	227.3 Da LogP 2.91 TPSA 67.1	✓ Ro5	Alert	`Nc1ccc(NC(=O)Nc2ccccc2)cc1`
ZINC240800	0.739	230.2 Da LogP 3.47 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(F)cc1`
ZINC286713	0.739	246.7 Da LogP 3.98 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(Cl)cc1`
ZINC294184	0.739	338.1 Da LogP 3.94 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(I)cc1`
ZINC395064	0.739	226.3 Da LogP 3.64 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)Nc2ccccc2)cc1`
ZINC395110	0.739	291.1 Da LogP 4.09 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(Br)cc1`
ZINC396644	0.739	213.2 Da LogP 2.73 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccncc1`
ZINC396883	0.739	256.3 Da LogP 3.03 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(C(=O)O)cc1`
ZINC84701	0.731	281.1 Da LogP 4.64 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1`
ZINC137508	0.719	295.2 Da LogP 4.95 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Cl`
ZINC5126537	0.719	325.2 Da LogP 4.34 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(=O)O)c1`
ZINC5673001	0.719	325.2 Da LogP 4.34 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(Cl)c(Cl)c1`
ZINC116225	0.708	255.3 Da LogP 2.43 TPSA 84.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1`
ZINC13633004	0.708	331.4 Da LogP 4.58 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)cc1`
ZINC36885646	0.708	331.4 Da LogP 4.58 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2ccccc2)cc1`
ZINC395115	0.708	316.4 Da LogP 4.56 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(C(=O)c2ccccc2)cc1`
ZINC406516	0.708	228.3 Da LogP 3.04 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccccc1O`
ZINC71769576	0.706	343.6 Da LogP 4.61 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1`
ZINC1673043	0.700	240.3 Da LogP 2.26 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)C(=O)Nc1ccccc1`
ZINC40543	0.700	247.7 Da LogP 3.38 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(Nc1ccncc1)Nc1ccc(Cl)cc1`
ZINC149955	0.697	323.2 Da LogP 4.84 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1`
ZINC401810	0.697	321.7 Da LogP 4.08 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1`
ZINC473683	0.697	324.2 Da LogP 3.74 TPSA 84.2	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1`
ZINC6185579	0.697	292.5 Da LogP 3.75 TPSA 24.1	✓ Ro5	✓ Clean	`S=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2`
ZINC3152006	0.696	298.3 Da LogP 2.63 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)Nc1ccccc1)Nc1ccccc1`
ZINC3219157	0.696	284.3 Da LogP 2.59 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(NCNC(=O)Nc1ccccc1)Nc1ccccc1`
ZINC400442	0.690	303.7 Da LogP 3.94 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1`
ZINC410327	0.688	300.6 Da LogP 4.90 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1`
ZINC408611	0.686	329.6 Da LogP 4.97 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1`
ZINC5670768	0.686	316.6 Da LogP 4.69 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cn1`

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.