Protein profile

PA4921

hypothetical protein

Genome: NC_002516.2

Gene: choE PA4921 Structure source: Experimental + AlphaFold UniProt Q9HUP2

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Amino acids 307

Annotations 2

Features 16

PDB binders 7

Druggability 0.891

Overview

Basic information about this protein and its source genome.

Accession: PA4921
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: choE PA4921
Status: annotated
Amino acids: 307
Structure source: Experimental + AlphaFold

GO:0004104 Catalysis of the reaction: an acylcholine + H2O = choline + a carboxylic acid anion. GO:0016788 Catalysis of the hydrolysis of any ester bond.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Extracellular

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 0.891

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0004104 Catalysis of the reaction: an acylcholine + H2O = choline + a carboxylic acid anion.
GO:0016788 Catalysis of the hydrolysis of any ester bond.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
1	20	SignalP_EUK	SignalP-noTM	SignalP-noTM
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	19	ProSiteProfiles	PS51257	Prokaryotic membrane lipoprotein lipid attachment site profile.
32	300	Pfam	PF00657	GDSL-like Lipase/Acylhydrolase
32	300	InterPro	IPR001087	GDSL lipase/esterase
1	20	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
32	303	CDD	cd01846	fatty_acyltransferase_like
5	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
31	304	SUPERFAMILY	SSF52266	SGNH hydrolase
26	306	FunFam	G3DSA:3.40.50.1110:FF:000048	GDSL family lipase
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
21	307	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
26	306	Gene3D	G3DSA:3.40.50.1110	SGNH hydrolase
26	306	InterPro	IPR036514	SGNH hydrolase superfamily
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
31	301	PANTHER	PTHR45648	GDSL LIPASE/ACYLHYDROLASE FAMILY PROTEIN (AFU_ORTHOLOGUE AFUA_4G14700)

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

13 + 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 6UQV	X-ray	1.35 Å	A	93.5% 21-307	PDBe RCSB PDBj File	Viewing
PDB 8D8X	X-ray	1.36 Å	A	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 8D8Z	X-ray	1.38 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 8D8W	X-ray	1.40 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 6UR1	X-ray	1.42 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 6UQZ	X-ray	1.43 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 8D91	X-ray	1.49 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 8D8Y	X-ray	1.54 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 6UQY	X-ray	1.57 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 6UQW	X-ray	1.65 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 6UR0	X-ray	1.80 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 8D90	X-ray	1.82 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
PDB 6UQX	X-ray	1.85 Å	A,B	93.5% 21-307	PDBe RCSB PDBj File	Loaded
AlphaFold PA4921	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				0.891
1				0.712
6				0.219

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	27.33	0.92
2	6.9	0.355
3	6.13	0.304
4	3.71	0.141
5	2.75	0.083

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				0.823
1				0.743

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.

57 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
AT3	6UR1 1.42 Å Open crystal	162.3 Da LogP 0.97 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)SCC[N+](C)(C)C`
BUA	6UQV 1.35 Å Open crystal	88.1 Da LogP 0.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC(=O)O`
ETM	6UR0 1.80 Å Open crystal	120.2 Da LogP 0.62 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCS`
PPI	6UQX 1.85 Å Open crystal	74.1 Da LogP 0.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCC(=O)O`
QFJ	6UQX 1.85 Å Open crystal	176.3 Da LogP 1.36 TPSA 17.1	✓ Ro5	✓ Clean	`CCC(=O)SCC[N+](C)(C)C`

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
C8E	3KVN	O33407	306.4 Da LogP 2.41 TPSA 57.2	✓ Ro5	✓ Clean	`CCCCCCCCOCCOCCOCCOCCO`
CAC	5XTU	A0A0K0PV22	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[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).

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`
ZINC1627284	0.700	214.4 Da LogP 4.94 TPSA 9.2	✓ Ro5	✓ Clean	`CCCCCCCOCCCCCCC`
ZINC2564179	0.700	214.4 Da LogP 4.94 TPSA 9.2	✓ Ro5	✓ Clean	`CCCCCCCCOCCCCCC`
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`
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`
ZINC4310772	0.654	406.7 Da LogP 4.04 TPSA 34.1	✓ Ro5	✓ Clean	`C[N+](C)(C)CCSC(=O)CCCCCCCCC(=O)SCC[N+](C)(C)C`
ZINC4813607	0.654	392.7 Da LogP 3.65 TPSA 34.1	✓ Ro5	✓ Clean	`C[N+](C)(C)CCSC(=O)CCCCCCCC(=O)SCC[N+](C)(C)C`
ZINC4813935	0.654	378.6 Da LogP 3.26 TPSA 34.1	✓ Ro5	✓ Clean	`C[N+](C)(C)CCSC(=O)CCCCCCC(=O)SCC[N+](C)(C)C`
ZINC144169243	0.647	281.3 Da LogP -1.37 TPSA 89.4	✓ Ro5	✓ Clean	`OCCOCCOCCNCCOCCOCCO`
ZINC205758716	0.647	457.6 Da LogP -1.31 TPSA 126.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO`
ZINC575441396	0.647	369.5 Da LogP -1.34 TPSA 107.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCNCCOCCOCCOCCO`
ZINC1644613	0.611	206.3 Da LogP 0.83 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCO`
ZINC258839852	0.611	276.3 Da LogP 0.61 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCC(F)(F)F`
ZINC101013974	0.600	273.5 Da LogP 3.90 TPSA 44.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOCCOCCN`
ZINC167715346	0.600	266.3 Da LogP -0.18 TPSA 77.4	✓ Ro5	✓ Clean	`OCCCOCCOCCOCCOCCCO`
ZINC34160867	0.600	222.3 Da LogP -0.20 TPSA 68.2	✓ Ro5	✓ Clean	`OCCCOCCOCCOCCCO`
ZINC1580159	0.588	210.3 Da LogP -0.26 TPSA 58.9	✓ Ro5	✓ Clean	`OCCOCCSCCOCCO`
ZINC142610155	0.579	340.4 Da LogP -0.84 TPSA 112.9	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCOCCO`
ZINC1529498	0.579	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1628119	0.579	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC258836919	0.579	364.4 Da LogP -0.27 TPSA 84.8	✓ Ro5	✓ Clean	`C#CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC575408819	0.579	383.5 Da LogP -1.00 TPSA 99.1	✓ Ro5	✓ Clean	`CN(CCOCCOCCOCCO)CCOCCOCCOCCO`
ZINC79016673	0.579	232.3 Da LogP -0.32 TPSA 57.2	✓ Ro5	✓ Clean	`C#CCOCCOCCOCCOCCO`
ZINC95920522	0.579	296.3 Da LogP -0.85 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCO`
ZINC96503406	0.579	276.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`C#CCOCCOCCOCCOCCOCCO`

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.