Protein profile

KP13_03822

Putative peroxiredoxin bcp

Genome: KpKP13

Gene: bcp AHE43306.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H1D2

Export view

Amino acids 156

Annotations 7

Features 12

PDB binders 5

Druggability 0.537

Overview

Basic information about this protein and its source genome.

Accession: KP13_03822
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: bcp AHE43306.1
Status: annotated
Amino acids: 156
Structure source: AlphaFold + ColabFold

1.11.1.24

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0016209 Inhibition of the reactions brought about by dioxygen (O2) or peroxides. Usually the antioxidant is effective because it can itself be more easily oxidized than the substance protected. The term is often applied to components that can trap free radicals, thereby breaking the chain reaction that normally leads to extensive biological damage. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0008379 Catalysis of the reaction: [thioredoxin]-dithiol + H2O2 = [thioredoxin]-disulfide + H2O. GO:0045454 Any process that maintains the redox environment of a cell or compartment within a cell. GO:0034599 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.702
Human E-value: 3.8e-10
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 42.282
DEG E-value: 2.41e-38
Localization: Cytoplasmic
ColabFold pLDDT: 97.69

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 0.537

Structure A0A0H3H1D2

Pocket Pocket 1

P2Rank

Structure A0A0H3H1D2

Pocket No pockets

ColabFold model

FPocket 0.577 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 157 / 4744 genomes with a hit

Normalized 0.033

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

1.11.1.24

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0016209 Inhibition of the reactions brought about by dioxygen (O2) or peroxides. Usually the antioxidant is effective because it can itself be more easily oxidized than the substance protected. The term is often applied to components that can trap free radicals, thereby breaking the chain reaction that normally leads to extensive biological damage.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0008379 Catalysis of the reaction: [thioredoxin]-dithiol + H2O2 = [thioredoxin]-disulfide + H2O.
GO:0045454 Any process that maintains the redox environment of a cell or compartment within a cell.
GO:0034599 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
7	134	Pfam	PF00578	AhpC/TSA family
7	134	InterPro	IPR000866	Alkyl hydroperoxide reductase subunit C/ Thiol specific antioxidant
3	154	PANTHER	PTHR42801	THIOREDOXIN-DEPENDENT PEROXIDE REDUCTASE
1	153	PIRSF	PIRSF000239	AHPC
1	153	InterPro	IPR024706	Peroxiredoxin, AhpC-type
8	150	CDD	cd03017	PRX_BCP
4	156	ProSiteProfiles	PS51352	Thioredoxin domain profile.
4	156	InterPro	IPR013766	Thioredoxin domain
4	156	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
4	156	FunFam	G3DSA:3.40.30.10:FF:000007	Thioredoxin-dependent thiol peroxidase
3	154	SUPERFAMILY	SSF52833	Thioredoxin-like
3	154	InterPro	IPR036249	Thioredoxin-like superfamily

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...

Legend High Medium Low

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_A0A0H3H1D2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03822	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				0.076
4				0.002
6				0.001
3				0.0

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
9				0.025
2				0.001
3				0.0
4				0.0

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.

55 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
BIH	3GKN	Q8P9V9	288.3 Da LogP 1.33 TPSA 108.7	✓ Ro5	✓ Clean	`c1cc(cc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O`
CPS	4XCS	Q06830	614.9 Da LogP 2.88 TPSA 147.0	1 viol.	✓ Clean	`C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C…`
DTD	4GQC	Q9YA14	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](CSS1)O)O`
O	5IMD	Q8P9V9	18.0 Da LogP -0.82 TPSA 31.5	✓ Ro5	✓ Clean	`O`
QDO	4KW6	J7HJM3	348.0 Da LogP 1.90 TPSA 53.9	✓ Ro5	Alert	`c1ccc2c(c1)[n+](c(c([n+]2[O-])CBr)CBr)[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
ZINC1669723	1.000	288.3 Da LogP 1.33 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1`
ZINC5553427	0.900	338.4 Da LogP 2.49 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc3cc(S(=O)(=O)O)ccc3cc2c1`
ZINC1700072	0.850	288.3 Da LogP 1.33 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2ccc(S(=O)(=O)O)cc2c1`
ZINC1554037	0.818	208.2 Da LogP 2.09 TPSA 54.4	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2ccccc2c1`
ZINC1683365	0.783	240.2 Da LogP 1.50 TPSA 94.8	✓ Ro5	Alert	`O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1`
ZINC1687253	0.783	224.2 Da LogP 1.79 TPSA 74.6	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc(O)ccc2c1`
ZINC2165604	0.783	258.3 Da LogP 3.24 TPSA 54.4	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc3ccccc3cc2c1`
ZINC33359462	0.783	368.4 Da LogP 0.58 TPSA 163.1	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)c(S(=O)(=O)O)cc2c1`
ZINC1680646	0.750	223.3 Da LogP 1.67 TPSA 80.4	✓ Ro5	✓ Clean	`Nc1ccc2cc(S(=O)(=O)O)ccc2c1`
ZINC2518323	0.750	242.7 Da LogP 2.74 TPSA 54.4	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc(Cl)ccc2c1`
ZINC34279126	0.750	222.3 Da LogP 2.39 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccc2cc(S(=O)(=O)O)ccc2c1`
ZINC3650019	0.750	430.5 Da LogP 4.28 TPSA 118.0	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc(Oc3ccc4cc(S(=O)(=O)O)ccc4c3)…`
ZINC39365827	0.750	287.1 Da LogP 2.85 TPSA 54.4	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc(Br)ccc2c1`
ZINC72399572	0.733	492.7 Da LogP 3.43 TPSA 93.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCCN(C)C)[C@H]1CC[C@H]2[C@H]3[C@…`
ZINC1889002139	0.703	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002140	0.703	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002141	0.703	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC1889002142	0.703	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC5880407	0.692	238.3 Da LogP 2.10 TPSA 63.6	✓ Ro5	✓ Clean	`COc1ccc2cc(S(=O)(=O)O)ccc2c1`
ZINC1576969	0.680	224.2 Da LogP 1.79 TPSA 74.6	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2ccc(O)cc2c1`
ZINC1687254	0.667	304.3 Da LogP 1.04 TPSA 129.0	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1`
ZINC2525495	0.667	304.3 Da LogP 1.04 TPSA 129.0	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)c(O)cc2c1`
ZINC34268862	0.667	251.3 Da LogP 2.15 TPSA 57.6	✓ Ro5	✓ Clean	`CN(C)c1ccc2cc(S(=O)(=O)O)ccc2c1`
ZINC34496147	0.667	268.3 Da LogP 2.10 TPSA 72.8	✓ Ro5	✓ Clean	`COc1cc2ccc(S(=O)(=O)O)cc2cc1OC`
ZINC118912648	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@…`
ZINC118912649	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC118912651	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC118913700	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C…`
ZINC1857777516	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C…`
ZINC2060999620	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…`
ZINC2060999621	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…`
ZINC2060999622	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…`
ZINC253497645	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C…`
ZINC253497646	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[…`
ZINC253497647	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[…`
ZINC253608430	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…`
ZINC253615012	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[…`
ZINC253615013	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[…`
ZINC253615014	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[…`
ZINC253615015	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[…`
ZINC38144567	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…`
ZINC40164193	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC53683926	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@…`
ZINC61389426	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…`
ZINC61389432	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…`
ZINC80852657	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…`
ZINC8143774	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC85426221	0.658	465.6 Da LogP 2.56 TPSA 127.1	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[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.