Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA3628
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3628
Status: annotated
Amino acids: 283
Structure source: AlphaFold

EC

3.1.2.12

GO

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0052689 Catalysis of the hydrolysis of a carboxylic ester bond. GO:0018738 Catalysis of the reaction: S-formylglutathione + H2O = formate + glutathione + H+. GO:0046294 The chemical reactions and pathways resulting in the breakdown of formaldehyde (methanal, H2C=O), the simplest aldehyde.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 58.268
Human E-value: 3.51e-104
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.748

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKDSLELIGSQKTFGGWHQRYRHFSRTLNCEMVFAIYLPPQAEPEAALPALYWLSGLTCTDENFMQKAGAQRVAAELGLVLVAPDTSPRGSGVPGDPDGAWDFGLGAGFYLNATQEPWAAHYRMHDYVVHELPALIEAHFPVSRRRGISGHSMGGHGALVCALRNPGRYLSLSAFAPICHPSDCPWGQKAFSRYLGEDPAAWREWDACALLEGASERLPILVDQGERDDFLAVQLKPEALRNAADKAGHPLELRLQPGYDHSYYFIASFIEDHLRHHAGVLNG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

1

3.1.2.12

Gene Ontology (GO)

4

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0052689 Catalysis of the hydrolysis of a carboxylic ester bond.
GO:0018738 Catalysis of the reaction: S-formylglutathione + H2O = formate + glutathione + H+.
GO:0046294 The chemical reactions and pathways resulting in the breakdown of formaldehyde (methanal, H2C=O), the simplest aldehyde.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
5	283	FunFam	G3DSA:3.40.50.1820:FF:000002	S-formylglutathione hydrolase
5	281	PANTHER	PTHR10061	S-FORMYLGLUTATHIONE HYDROLASE
5	281	InterPro	IPR014186	S-formylglutathione hydrolase
5	282	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
5	282	InterPro	IPR029058	Alpha/Beta hydrolase fold
5	282	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
6	280	NCBIfam	TIGR02821	S-formylglutathione hydrolase
6	280	InterPro	IPR014186	S-formylglutathione hydrolase
25	275	Pfam	PF00756	Putative esterase
25	275	InterPro	IPR000801	Esterase-like

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 PA3628	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				0.748

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.

25 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.

No PDB ligands found through similar proteins.

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
CHEMBL4635246	P10768	9.10	349.8 Da LogP 4.80 TPSA 48.7	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN(c2ccccn2)C(c2ccccc2)C1`
CHEMBL157404	Q9GJT2	7.89	762.2 Da LogP 1.79 TPSA 223.4	2 viol.	✓ Clean	`COC(=O)/C(OC(C)=O)=C(\NC(=O)[C@@H]1CCCN1C(=O)[C…`
DWT	P10768	6.93	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL160446	Q9GJT2	6.89	554.6 Da LogP -0.34 TPSA 186.5	1 viol.	✓ Clean	`COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C…`

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
ZINC15721440	0.636	470.5 Da LogP -0.83 TPSA 171.2	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C…`
ZINC545509	0.600	314.8 Da LogP 3.74 TPSA 52.9	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(Cl)ccc2O)C[C@@H]1c1ccccc1`
ZINC545510	0.600	314.8 Da LogP 3.74 TPSA 52.9	✓ Ro5	Alert	`CC(=O)N1N=C(c2cc(Cl)ccc2O)C[C@H]1c1ccccc1`
ZINC10215323	0.557	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1c…`
ZINC10215328	0.557	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@H](c3ccccn3)Oc3ccccc3[C@H…`
ZINC102907348	0.557	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1…`
ZINC102907350	0.557	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1c…`
ZINC13121807	0.540	314.4 Da LogP 4.75 TPSA 35.8	✓ Ro5	Alert	`Oc1ccccc1C1=NN(c2ccccc2)[C@H](c2ccccc2)C1`
ZINC13121808	0.540	314.4 Da LogP 4.75 TPSA 35.8	✓ Ro5	Alert	`Oc1ccccc1C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1`
ZINC220133900	0.538	398.3 Da LogP 3.77 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1nc2nc(-c3cccnc3)nn2cc1C(=O)Nc1cccc(C(F)(F)F)…`
ZINC20148987	0.532	414.4 Da LogP 4.50 TPSA 97.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)…`
ZINC9306398	0.512	398.3 Da LogP 3.77 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnc2nc(-c3cccnc3)…`
ZINC5049572	0.507	336.3 Da LogP 4.22 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C`
ZINC102907340	0.500	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1…`
ZINC102907342	0.500	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1c…`
ZINC102907344	0.500	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1…`
ZINC102907346	0.500	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1c…`
ZINC6721645	0.500	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1c…`
ZINC6721646	0.500	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@H](c3ccncc3)Oc3ccccc3[C@H…`
ZINC6721647	0.500	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1c…`
ZINC6721648	0.500	377.8 Da LogP 4.68 TPSA 58.0	✓ Ro5	Alert	`Oc1ccc(Cl)cc1C1=NN2[C@H](c3cccnc3)Oc3ccccc3[C@H…`

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.

PA3628