Protein profile

KP13_05543

putative lactonase

Genome: KpKP13

Gene: AHE44549.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GTN2

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Amino acids 264

Annotations 2

Features 10

PDB binders 8

Druggability 0.667

Overview

Basic information about this protein and its source genome.

Accession: KP13_05543
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44549.1
Status: annotated
Amino acids: 264
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:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 97.68

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 0.667

Structure A0A0H3GTN2

Pocket Pocket 2

P2Rank 0.848

Structure A0A0H3GTN2

Pocket Pocket 1

ColabFold model

FPocket 0.546 · Pocket 1

P2Rank 0.774 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 8 / 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:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
6	250	CDD	cd07729	AHL_lactonase_MBL-fold
35	248	SMART	SM00849	Lactamase_B_5a
35	248	InterPro	IPR001279	Metallo-beta-lactamase
2	264	Gene3D	G3DSA:3.60.15.10	-
2	264	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
3	256	PANTHER	PTHR42978	QUORUM-QUENCHING LACTONASE YTNP-RELATED-RELATED
34	248	Pfam	PF00753	Metallo-beta-lactamase superfamily
34	248	InterPro	IPR001279	Metallo-beta-lactamase
33	253	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
33	253	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-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_A0A0H3GTN2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05543	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				0.667
1				0.362

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				16.72	0.785

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				0.546
2				0.533

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				13.32	0.682

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.

58 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
1K4	4J5H	A3FJ64	273.4 Da LogP 2.08 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O`
5PN	4KEQ	Q988B9	165.1 Da LogP 0.77 TPSA 59.4	✓ Ro5	✓ Clean	`Cc1c(c2c(cn1)C(=O)OC2)O`
C6L	3DHA	P0CJ63	217.3 Da LogP 0.52 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@@H](CCO)C(=O)O`
CYK	3DHC	P0CJ63	233.3 Da LogP 1.46 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@@H](CCS)C(=O)O`
HED	5EH9	P0CJ63	154.3 Da LogP 0.35 TPSA 40.5	✓ Ro5	✓ Clean	`C(CSSCCO)O`
HL4	6N9Q	A0A023DFE8	171.2 Da LogP 0.22 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC(=O)N[C@H]1CCOC1=O`
HL6	6CGZ	T0BMH6	199.2 Da LogP 1.00 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCOC1=O`
OHN	6N9R	A0A023DFE8	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=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
ZINC137084239	1.000	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC13350890	0.971	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136677465	0.971	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC4102234	0.971	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC43617550	0.971	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC62235613	0.971	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64857990	0.971	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859423	0.846	337.5 Da LogP 4.68 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC45789166	0.842	255.3 Da LogP 1.35 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CCC(=O)N[C@H]1CCOC1=O`
ZINC4102231	0.816	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6397039	0.816	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC27647307	0.800	309.5 Da LogP 3.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC135816904	0.795	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084200	0.795	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC38146039	0.795	283.4 Da LogP 2.13 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146043	0.795	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764477	0.795	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42804658	0.795	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436849	0.795	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436851	0.795	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC1595635455	0.765	245.3 Da LogP 1.30 TPSA 86.6	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)CCCCCO)C(=O)O`
ZINC83811844	0.757	229.2 Da LogP 0.06 TPSA 92.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)N[C@H]1CCOC1=O`
ZINC28537991	0.735	357.5 Da LogP 4.12 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28538229	0.735	385.5 Da LogP 4.90 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28538236	0.735	385.5 Da LogP 4.90 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC28539035	0.735	329.4 Da LogP 3.34 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28539044	0.735	301.4 Da LogP 2.56 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC28539067	0.735	273.3 Da LogP 1.78 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC390222946	0.735	231.3 Da LogP 0.91 TPSA 86.6	✓ Ro5	✓ Clean	`CCC[C@H](NC(=O)CCCCCO)C(=O)O`
ZINC43617576	0.735	301.4 Da LogP 2.56 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC85808238	0.735	329.4 Da LogP 3.34 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC100951872	0.727	287.4 Da LogP 2.47 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CO)C(=O)O`
ZINC28538025	0.727	343.5 Da LogP 4.03 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O`
ZINC28538031	0.727	343.5 Da LogP 4.03 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)O`
ZINC28539016	0.727	287.4 Da LogP 2.47 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O`
ZINC28539092	0.727	315.5 Da LogP 3.25 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O`
ZINC64859369	0.727	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC2472231	0.719	201.3 Da LogP 1.55 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@@H](CC)C(=O)O`
ZINC2472233	0.719	201.3 Da LogP 1.55 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H](CC)C(=O)O`
ZINC59124892	0.718	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`O=CCCCCC(=O)N[C@H]1CCOC1=O`
ZINC100951866	0.697	285.4 Da LogP 3.89 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CC)C(=O)O`
ZINC22017895	0.697	231.2 Da LogP 0.61 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC22017899	0.697	231.2 Da LogP 0.61 TPSA 103.7	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H](CC(=O)O)C(=O)O`
ZINC91297097	0.697	285.4 Da LogP 3.89 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CC)C(=O)O`
ZINC100654638	0.694	328.5 Da LogP 2.74 TPSA 109.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC141957116	0.694	342.5 Da LogP 4.00 TPSA 92.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)O`
ZINC28539029	0.694	328.5 Da LogP 2.74 TPSA 109.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC5510744	0.694	247.4 Da LogP 1.89 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H](CCSC)C(=O)O`
ZINC77286434	0.694	300.4 Da LogP 1.96 TPSA 109.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC78044048	0.694	342.5 Da LogP 4.00 TPSA 92.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@H](CCCN)C(=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.