Protein profile

KP13_04763

Non-heme chloroperoxidase

Genome: KpKP13

Gene: AHE43726.1 cpo Structure source: AlphaFold + ColabFold UniProt A0A0H3GV49

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Amino acids 278

Annotations 0

Features 14

PDB binders 16

Druggability 0.878

Overview

Basic information about this protein and its source genome.

Accession: KP13_04763
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43726.1 cpo
Status: annotated
Amino acids: 278
Structure source: AlphaFold + ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.435
Human E-value: 8.76e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.34

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 0.878

Structure A0A0H3GV49

Pocket Pocket 1

P2Rank 0.67

Structure A0A0H3GV49

Pocket Pocket 1

ColabFold model

FPocket 0.717 · Pocket 2

P2Rank 0.704 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 79 / 4744 genomes with a hit

Normalized 0.017

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
24	258	Pfam	PF00561	alpha/beta hydrolase fold
24	258	InterPro	IPR000073	Alpha/beta hydrolase fold-1
49	64	PRINTS	PR00111	Alpha/beta hydrolase fold signature
49	64	InterPro	IPR000073	Alpha/beta hydrolase fold-1
93	106	PRINTS	PR00111	Alpha/beta hydrolase fold signature
93	106	InterPro	IPR000073	Alpha/beta hydrolase fold-1
221	235	PRINTS	PR00111	Alpha/beta hydrolase fold signature
221	235	InterPro	IPR000073	Alpha/beta hydrolase fold-1
2	277	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
2	277	InterPro	IPR029058	Alpha/Beta hydrolase fold
4	276	PANTHER	PTHR43433	HYDROLASE, ALPHA/BETA FOLD FAMILY PROTEIN
1	277	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
1	277	InterPro	IPR029058	Alpha/Beta hydrolase fold
1	278	FunFam	G3DSA:3.40.50.1820:FF:000205	Non-haem bromoperoxidase BPO-A2

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_A0A0H3GV49	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04763	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
1				0.878

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
2				0.67	0.001

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				0.717

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	16.04	0.768
2	1.2	0.011
3	0.7	0.001

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.

66 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
6OR	5JZ9	P9WNH5	243.1 Da LogP 1.95 TPSA 74.6	✓ Ro5	✓ Clean	`c1c(cc(c(c1Cl)O)Cl)S(=O)(=O)O`
6OT	5JZB	P9WNH5	226.1 Da LogP 1.64 TPSA 60.2	✓ Ro5	✓ Clean	`c1c(cc(cc1Cl)Cl)S(=O)(=O)N`
ALQ	1IUP	P96965	88.1 Da LogP 0.73 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)C(=O)O`
BEZ	1UKB	P96965	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
BUA	1UK7	P96965	88.1 Da LogP 0.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC(=O)O`
EEE	3HEA	P22862	88.1 Da LogP 0.57 TPSA 26.3	✓ Ro5	✓ Clean	`CCOC(=O)C`
FGZ	5JZS	P9WNH5	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`c1c(cc(c(c1Cl)O)Cl)C(=O)O`
HPK	2WUG	P9WNH5	217.2 Da LogP 0.13 TPSA 74.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)C\C=C\C(=O)C(=O)[O-]`
IVA	1UK9	P96965	102.1 Da LogP 1.12 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CC(=O)O`
J6Z	3IA2	P22862	137.2 Da LogP 0.33 TPSA 57.2	✓ Ro5	✓ Clean	`CC[C@@H](C)S(=O)(=O)[O-]`
KEK	2WUE	P9WNH5	293.7 Da LogP 1.35 TPSA 74.3	✓ Ro5	✓ Clean	`C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CCc1ccccc1Cl`
KEM	2WUF	P9WNH5	349.4 Da LogP 0.60 TPSA 111.6	✓ Ro5	✓ Clean	`C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H]2…`
LEA	1UK8	P96965	102.1 Da LogP 1.26 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCC(=O)O`
PEO	3T52	P22862	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
PPI	1A8S	O31158	74.1 Da LogP 0.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCC(=O)O`
SMB	1UKA	P96965	102.1 Da LogP 1.12 TPSA 37.3	✓ Ro5	✓ Clean	`CC[C@H](C)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).

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
ZINC156492	1.000	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(O)c(Cl)c1`
ZINC1737176	1.000	243.1 Da LogP 1.95 TPSA 74.6	✓ Ro5	✓ Clean	`O=S(=O)(O)c1cc(Cl)c(O)c(Cl)c1`
ZINC90873	1.000	226.1 Da LogP 1.64 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)cc(Cl)c1`
ZINC2243582	0.760	223.6 Da LogP 0.87 TPSA 100.6	✓ Ro5	✓ Clean	`Nc1cc(S(=O)(=O)O)cc(Cl)c1O`
ZINC238672089	0.739	206.7 Da LogP 0.57 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1cc(Cl)cc(S(N)(=O)=O)c1`
ZINC72260269	0.720	251.5 Da LogP 2.51 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(O)c(Br)c1`
ZINC229783808	0.708	209.6 Da LogP 1.13 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(F)cc(Cl)c1`
ZINC238502972	0.708	205.7 Da LogP 1.30 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1cc(Cl)cc(S(N)(=O)=O)c1`
ZINC238618078	0.708	270.5 Da LogP 1.75 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)cc(Br)c1`
ZINC95724159	0.708	207.6 Da LogP 0.69 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(O)cc(Cl)c1`
ZINC1100714	0.696	388.1 Da LogP 4.54 TPSA 74.6	✓ Ro5	✓ Clean	`O=S(=O)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1`
ZINC2041383	0.682	225.5 Da LogP 3.35 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(Cl)c(Cl)c1`
ZINC4390302	0.652	235.0 Da LogP 2.39 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(C(=O)O)c(Cl)c1`
ZINC45919841	0.652	316.9 Da LogP 3.30 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(I)c(Cl)c1`
ZINC156570	0.643	202.6 Da LogP 1.75 TPSA 66.8	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(Cl)c1O`
ZINC116231002	0.640	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(O)c(Cl)c(Cl)c1`
ZINC153772	0.640	241.1 Da LogP 2.10 TPSA 54.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1`
ZINC2165012	0.640	241.1 Da LogP 2.55 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1c(Cl)cc(S(=O)(=O)O)cc1Cl`
ZINC39242131	0.640	242.1 Da LogP 1.35 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1`
ZINC130960739	0.630	259.6 Da LogP 2.01 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)cc(C(F)(F)F)c1`
ZINC216658310	0.630	221.7 Da LogP 0.48 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)cc(CO)c1`
ZINC238418353	0.630	221.7 Da LogP 1.00 TPSA 69.4	✓ Ro5	✓ Clean	`COc1cc(Cl)cc(S(N)(=O)=O)c1`
ZINC238618117	0.630	216.6 Da LogP 0.86 TPSA 83.9	✓ Ro5	✓ Clean	`N#Cc1cc(Cl)cc(S(N)(=O)=O)c1`
ZINC40449571	0.630	235.6 Da LogP 0.69 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1`
ZINC14989295	0.625	205.0 Da LogP 3.00 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1c(Cl)cc(C(=O)O)cc1Cl`
ZINC156654	0.625	206.0 Da LogP 2.27 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1c(Cl)cc(C(=O)O)cc1Cl`
ZINC16158589	0.625	209.0 Da LogP 2.83 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(F)c(Cl)c1`
ZINC1732286	0.625	269.9 Da LogP 3.45 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(Br)c(Cl)c1`
ZINC2565996	0.625	205.0 Da LogP 2.90 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)c1cc(Cl)c(O)c(Cl)c1`
ZINC4426125	0.625	206.0 Da LogP 1.80 TPSA 63.3	✓ Ro5	✓ Clean	`NC(=O)c1cc(Cl)c(O)c(Cl)c1`
ZINC88120918	0.615	247.1 Da LogP 3.93 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)c1cc(Cl)c(O)c(Cl)c1`
ZINC139948963	0.609	260.5 Da LogP 2.29 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)c(Cl)c(Cl)c1`
ZINC238618371	0.607	236.6 Da LogP 0.90 TPSA 103.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)cc([N+](=O)[O-])c1`
ZINC3335916	0.600	216.6 Da LogP 2.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCOc1cc(C(=O)O)cc(Cl)c1O`
ZINC36923853	0.600	201.3 Da LogP 1.50 TPSA 57.6	✓ Ro5	✓ Clean	`CCCCC(=O)N(C)CCCC(=O)O`
ZINC6095865	0.593	267.1 Da LogP 3.93 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1cc(Cl)c(O)c(Cl)c1`
ZINC100009533	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N\c2ccccc2)cc1`
ZINC12956625	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccccc2)cc1`
ZINC1601737	0.591	213.2 Da LogP 3.13 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Nc2ccccc2)cc1`
ZINC1689689	0.591	228.3 Da LogP 2.82 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NNc2ccccc2)cc1`
ZINC1697492	0.591	212.2 Da LogP 2.98 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cc2ccccc2)cc1`
ZINC169818652	0.591	380.5 Da LogP 2.76 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1`
ZINC33759110	0.591	224.3 Da LogP 3.56 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/c2ccccc2)cc1`
ZINC346053	0.591	289.3 Da LogP 4.85 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1`
ZINC396612	0.591	230.3 Da LogP 3.54 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccccc2)cc1`
ZINC4299335	0.591	222.2 Da LogP 2.78 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C#Cc2ccccc2)cc1`
ZINC4403618	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccccc2)cc1`
ZINC4802802	0.591	288.3 Da LogP 4.57 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccccc2)c2ccccc2)cc1`
ZINC5538754	0.591	304.3 Da LogP 3.67 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1`
ZINC60939	0.591	214.2 Da LogP 3.18 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccccc2)cc1`

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.