Protein profile

VK055_3288

alpha/beta hydrolase fold-3 domain protein

Genome: KpATCC43816

Gene: AIK81849.1 Structure source: AlphaFold + ColabFold UniProt A0A0C7K7C2

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Amino acids 305

Annotations 2

Features 10

PDB binders 3

Druggability 0.662

Overview

Basic information about this protein and its source genome.

Accession: VK055_3288
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81849.1
Status: annotated
Amino acids: 305
Structure source: AlphaFold + ColabFold

3.1.1.-

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 (%): 37.607
Human E-value: 2.15e-14
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 36.242
Localization: Cytoplasmic
ColabFold pLDDT: 97.18

Selected Druggability evidence

AlphaFold / UniProt model

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 0.662

Structure A0A0C7K7C2

Pocket Pocket 2

P2Rank 0.857

Structure A0A0C7K7C2

Pocket Pocket 1

ColabFold model

FPocket 0.747 · Pocket 2

P2Rank 0.871 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 55 / 4744 genomes with a hit

Normalized 0.012

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Enzyme Commission (EC)

3.1.1.-

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.

10 records

Show feature table

Start	End	DB	Term	Name
147	159	ProSitePatterns	PS01174	Lipolytic enzymes "G-D-X-G" family, putative serine active site.
147	159	InterPro	IPR033140	Lipase, GDXG, putative serine active site
75	280	Pfam	PF07859	alpha/beta hydrolase fold
75	280	InterPro	IPR013094	Alpha/beta hydrolase fold-3
1	302	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
1	302	InterPro	IPR029058	Alpha/Beta hydrolase fold
23	297	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
23	297	InterPro	IPR029058	Alpha/Beta hydrolase fold
1	302	FunFam	G3DSA:3.40.50.1820:FF:000089	Alpha/beta hydrolase
58	297	PANTHER	PTHR48081	AB HYDROLASE SUPERFAMILY PROTEIN C4A8.06C

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 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0C7K7C2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3288	ColabFold	—	—	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				0.662
1				0.002
6				0.0
8				0.0

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	24.7	0.857
2	1.1	0.007
3	0.97	0.005

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				0.747
17				0.003
1				0.002
5				0.002

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	26.18	0.871
2	1.95	0.034
3	0.97	0.005

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.

54 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
DEP	3AIL	Q976W8	138.1 Da LogP 1.45 TPSA 35.5	✓ Ro5	✓ Clean	`CCOP(=O)OCC`
HDS	1QZ3	Q7SIG1	306.5 Da LogP 5.36 TPSA 54.4	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCS(=O)(=O)O`
S2T	4OB6	L7PYQ2	228.6 Da LogP 2.03 TPSA 63.6	✓ Ro5	✓ Clean	`CC(=O)O[C@@H](c1ccccc1Cl)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
CHEMBL1085857	P71668	—	296.4 Da LogP 2.51 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1`

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
ZINC100019805	1.000	292.5 Da LogP 4.97 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCS(=O)(=O)O`
ZINC1625794	1.000	264.4 Da LogP 4.19 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCS(=O)(=O)O`
ZINC1651926	1.000	250.4 Da LogP 3.80 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)O`
ZINC1843748	1.000	222.3 Da LogP 3.01 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCS(=O)(=O)O`
ZINC2515939	1.000	236.4 Da LogP 3.41 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCS(=O)(=O)O`
ZINC42921009	1.000	278.5 Da LogP 4.58 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCS(=O)(=O)O`
ZINC49048730	1.000	296.4 Da LogP 2.51 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1`
ZINC80135680	1.000	208.3 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCS(=O)(=O)O`
ZINC152137	0.816	298.4 Da LogP 1.36 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCCCC1`
ZINC795230	0.816	298.4 Da LogP 1.36 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCOCC1`
ZINC614507	0.789	284.3 Da LogP 0.97 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCCC1`
ZINC5113156	0.722	246.3 Da LogP 0.32 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCCCS(=O)(=O)O`
ZINC59434367	0.697	200.6 Da LogP 2.11 TPSA 46.5	✓ Ro5	✓ Clean	`CO[C@H](C(=O)O)c1ccccc1Cl`
ZINC59434369	0.697	200.6 Da LogP 2.11 TPSA 46.5	✓ Ro5	✓ Clean	`CO[C@@H](C(=O)O)c1ccccc1Cl`
ZINC37002	0.692	300.3 Da LogP 0.21 TPSA 77.0	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCOCC1)N1CCOCC1`
ZINC1599906	0.667	295.2 Da LogP 4.65 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)OC(c1ccccc1Cl)c1ccccc1Cl`
ZINC1763010	0.667	218.3 Da LogP -0.46 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCS(=O)(=O)O`
ZINC159682605	0.657	214.6 Da LogP 2.50 TPSA 46.5	✓ Ro5	✓ Clean	`CCO[C@H](C(=O)O)c1ccccc1Cl`
ZINC159682744	0.657	214.6 Da LogP 2.50 TPSA 46.5	✓ Ro5	✓ Clean	`CCO[C@@H](C(=O)O)c1ccccc1Cl`
ZINC14880434	0.654	336.6 Da LogP 4.26 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC2384686	0.654	280.5 Da LogP 2.70 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC58541260	0.654	308.5 Da LogP 3.48 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC20231719	0.619	234.4 Da LogP 3.56 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCS(=O)(=O)CCCCCC`
ZINC2166283	0.619	262.5 Da LogP 4.34 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCCCC`
ZINC104242223	0.615	322.5 Da LogP 4.59 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCOCCS(=O)(=O)O`
ZINC1589373	0.615	238.3 Da LogP 2.25 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCCCCCOCCS(=O)(=O)O`
ZINC1689862	0.611	302.0 Da LogP 4.31 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)O[C@@H](c1ccccc1Cl)C(Cl)(Cl)Cl`
ZINC2044228	0.611	302.0 Da LogP 4.31 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)O[C@H](c1ccccc1Cl)C(Cl)(Cl)Cl`
ZINC12136886	0.600	243.3 Da LogP 0.99 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCCC1`
ZINC85394202	0.600	257.3 Da LogP 1.38 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCCCC1`
ZINC1595574	0.591	234.4 Da LogP 3.56 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCC`
ZINC1595597	0.591	220.4 Da LogP 3.17 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCCCS(C)(=O)=O`
ZINC5225211	0.579	204.2 Da LogP -0.85 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCS(=O)(=O)O`
ZINC85394166	0.575	229.3 Da LogP 0.60 TPSA 75.5	✓ Ro5	✓ Clean	`O=C(O)COc1nsnc1N1CCCC1`
ZINC1690090	0.571	206.4 Da LogP 2.78 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCS(=O)(=O)CCCCC`
ZINC59471161	0.565	265.4 Da LogP 2.73 TPSA 80.4	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCS(=O)(=O)O`
ZINC6597438	0.565	380.5 Da LogP 4.87 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N(c1ccccc1)c1ccccc1`
ZINC100310228	0.560	334.6 Da LogP 4.87 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCS(=O)(=O)CCO`
ZINC101020164	0.560	292.5 Da LogP 3.70 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)CCCO`
ZINC1732769	0.560	222.3 Da LogP 1.75 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCO`
ZINC98008412	0.560	250.4 Da LogP 2.53 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCCO`
ZINC98008415	0.560	236.4 Da LogP 2.14 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCO`
ZINC84018942	0.556	228.6 Da LogP 2.03 TPSA 63.6	✓ Ro5	✓ Clean	`CC(=O)O[C@H](C(=O)O)c1ccc(Cl)cc1`
ZINC84018945	0.556	228.6 Da LogP 2.03 TPSA 63.6	✓ Ro5	✓ Clean	`CC(=O)O[C@@H](C(=O)O)c1ccc(Cl)cc1`
ZINC442054	0.543	240.7 Da LogP 1.61 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)NC(NC(C)=O)c1ccccc1Cl`
ZINC147863759	0.541	235.1 Da LogP 2.77 TPSA 46.5	✓ Ro5	✓ Clean	`CO[C@H](C(=O)O)c1cccc(Cl)c1Cl`
ZINC147863982	0.541	235.1 Da LogP 2.77 TPSA 46.5	✓ Ro5	✓ Clean	`CO[C@@H](C(=O)O)c1cccc(Cl)c1Cl`
ZINC2895764	0.533	279.4 Da LogP 2.13 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)NCCS(=O)(=O)O`
ZINC59696283	0.533	363.6 Da LogP 4.47 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O`
ZINC95669587	0.533	308.4 Da LogP 3.34 TPSA 80.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OCCS(=O)(=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.