Protein profile

KP13_05105

putative aminohydrolase

Genome: KpKP13

Gene: AHE44223.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQW7

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Amino acids 472

Annotations 2

Features 13

PDB binders 7

Druggability 0.771

Overview

Basic information about this protein and its source genome.

Accession: KP13_05105
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44223.1
Status: annotated
Amino acids: 472
Structure source: AlphaFold + ColabFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 28.571
Human E-value: 8.35e-08
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.08

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 0.771

Structure A0A0H3GQW7

Pocket Pocket 7

P2Rank 0.932

Structure A0A0H3GQW7

Pocket Pocket 1

ColabFold model

FPocket 0.212 · Pocket 27

P2Rank 0.952 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 10 / 4744 genomes with a hit

Normalized 0.002

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 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.
GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
64	384	Gene3D	G3DSA:3.20.20.140	-
2	466	SUPERFAMILY	SSF51338	Composite domain of metallo-dependent hydrolases
2	466	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
385	446	Gene3D	G3DSA:2.30.40.10	Urease, subunit C, domain 1
385	446	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
1	63	Gene3D	G3DSA:2.30.40.10	Urease, subunit C, domain 1
1	63	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
58	389	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
58	389	InterPro	IPR032466	Metal-dependent hydrolase
20	470	PANTHER	PTHR43794	AMINOHYDROLASE SSNA-RELATED
56	415	Pfam	PF01979	Amidohydrolase family
56	415	InterPro	IPR006680	Amidohydrolase-related
3	448	CDD	cd01298	ATZ_TRZ_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 + 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_A0A0H3GQW7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05105	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
7				0.771

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	19.03	0.833
2	2.82	0.087
3	1.15	0.009

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
27				0.212

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				24.53	0.899
2				3.25	0.113

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.

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
AOO	3LSC	Q6SJY7	211.3 Da LogP 1.13 TPSA 72.0	✓ Ro5	✓ Clean	`CCNc1nc(nc(n1)OC)NC(C)C`
GUN	2I9U	Q97MB6	151.1 Da LogP -0.77 TPSA 100.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=N2)N`
MCF	4GBD	Q9HZ64	314.4 Da LogP -0.84 TPSA 112.1	✓ Ro5	✓ Clean	`CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CNC[C…`
MTA	4F0R	Q7NZ90	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)…`
NOS	4F0S	Q7NZ90	268.2 Da LogP -2.27 TPSA 133.5	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=…`
RYN	3LSB	Q6SJY7	227.3 Da LogP 1.85 TPSA 62.7	✓ Ro5	✓ Clean	`CCNc1nc(nc(n1)SC)NC(C)C`
SIB	2PLM	Q9X034	385.4 Da LogP -1.73 TPSA 176.6	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H…`

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
ZINC1635497	1.000	211.3 Da LogP 1.13 TPSA 72.0	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(OC)n1`
ZINC85378	1.000	227.3 Da LogP 1.85 TPSA 62.7	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(SC)n1`
ZINC2012987	0.758	225.3 Da LogP 1.52 TPSA 72.0	✓ Ro5	✓ Clean	`CCNc1nc(N[C@H](C)CC)nc(OC)n1`
ZINC2012989	0.758	225.3 Da LogP 1.52 TPSA 72.0	✓ Ro5	✓ Clean	`CCNc1nc(N[C@@H](C)CC)nc(OC)n1`
ZINC2015372	0.758	255.4 Da LogP 2.48 TPSA 62.7	✓ Ro5	✓ Clean	`CCNc1nc(N[C@@H](C)C(C)C)nc(SC)n1`
ZINC2015373	0.758	255.4 Da LogP 2.48 TPSA 62.7	✓ Ro5	✓ Clean	`CCNc1nc(N[C@H](C)C(C)C)nc(SC)n1`
ZINC1635499	0.750	241.4 Da LogP 2.23 TPSA 62.7	✓ Ro5	✓ Clean	`CSc1nc(NC(C)C)nc(NC(C)C)n1`
ZINC1635501	0.750	213.3 Da LogP 1.46 TPSA 62.7	✓ Ro5	✓ Clean	`CCNc1nc(NCC)nc(SC)n1`
ZINC2011064	0.750	224.3 Da LogP 1.56 TPSA 74.8	✓ Ro5	✓ Clean	`CCNc1nc(NCC)nc(NC(C)C)n1`
ZINC246221	0.750	225.3 Da LogP 1.52 TPSA 72.0	✓ Ro5	✓ Clean	`COc1nc(NC(C)C)nc(NC(C)C)n1`
ZINC4095697	0.750	284.3 Da LogP -2.21 TPSA 132.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C…`
ZINC209232	0.727	239.3 Da LogP 1.91 TPSA 72.0	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(OC(C)C)n1`
ZINC272227	0.727	225.3 Da LogP 1.52 TPSA 72.0	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(OCC)n1`
ZINC2040064	0.656	213.3 Da LogP 1.46 TPSA 62.7	✓ Ro5	✓ Clean	`CNc1nc(NC(C)C)nc(SC)n1`
ZINC2267469	0.649	257.4 Da LogP 1.21 TPSA 83.0	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(SCCO)n1`
ZINC2270177	0.649	241.3 Da LogP 0.49 TPSA 92.2	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(OCCO)n1`
ZINC1674993	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSCCSCC[C@H](N)C(=O)O)C(=O)O`
ZINC1674994	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1674996	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC2811475	0.636	211.3 Da LogP 1.13 TPSA 72.0	✓ Ro5	✓ Clean	`CCCNc1nc(NCC)nc(OC)n1`
ZINC3078958	0.636	215.7 Da LogP 1.78 TPSA 62.7	✓ Ro5	✓ Clean	`CCNc1nc(Cl)nc(NC(C)C)n1`
ZINC2227578	0.632	236.3 Da LogP 1.03 TPSA 95.8	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(OCC#N)n1`
ZINC347829	0.632	252.3 Da LogP 1.90 TPSA 84.3	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(ON=C(C)C)n1`
ZINC9974955	0.625	215.0 Da LogP 0.41 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]c(Br)nc2[nH]cnc12`
ZINC2008092	0.618	241.4 Da LogP 2.24 TPSA 62.7	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)(C)C)nc(SC)n1`
ZINC350642	0.618	225.3 Da LogP 1.52 TPSA 72.0	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)(C)C)nc(OC)n1`
ZINC1529407	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O`
ZINC1532680	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O`
ZINC1708207	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCSC[C@H](N)C(=O)O)C(=O)O`
ZINC1708208	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC2040313	0.615	271.4 Da LogP 1.86 TPSA 72.0	✓ Ro5	✓ Clean	`COCCCNc1nc(NC(C)C)nc(SC)n1`
ZINC1605257	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O`
ZINC1605258	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)[C@H](N)CCSC)C(=O)O`
ZINC1605259	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](CCSC)C(=O)O`
ZINC1605260	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@H](CCSC)C(=O)O`
ZINC2384801	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC4556875	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC4556876	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@H](C)C(=O)O`
ZINC4556877	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](C)C(=O)O`
ZINC2475625	0.585	283.3 Da LogP 1.07 TPSA 98.3	✓ Ro5	✓ Clean	`CCNc1nc(NC(C)C)nc(OCCOC(C)=O)n1`
ZINC1569523	0.581	206.3 Da LogP -0.73 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)NCC(=O)O`
ZINC1593212	0.581	206.3 Da LogP -0.73 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)NCC(=O)O`
ZINC2038056	0.576	255.4 Da LogP 2.62 TPSA 62.7	✓ Ro5	✓ Clean	`CCSc1nc(NC(C)C)nc(NC(C)C)n1`
ZINC2384813	0.576	236.3 Da LogP -1.37 TPSA 112.7	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O`
ZINC2384835	0.576	264.3 Da LogP -0.89 TPSA 129.7	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC2390943	0.576	248.3 Da LogP 0.29 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C`
ZINC4557150	0.576	236.3 Da LogP -1.37 TPSA 112.7	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](CO)C(=O)O`
ZINC4899465	0.576	411.6 Da LogP 0.63 TPSA 121.5	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC…`
ZINC64219373	0.576	411.6 Da LogP 0.63 TPSA 121.5	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCSC)…`
ZINC13308059	0.574	280.3 Da LogP -1.63 TPSA 123.1	✓ Ro5	✓ Clean	`OCC1=C[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@@H](O)[C@@…`

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.