Protein profile

KP13_03601

thioredoxin domain-containing protein

Genome: KpKP13

Gene: AHE45944.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GNS9

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Amino acids 284

Annotations 3

Features 17

PDB binders 5

Druggability 0.34

Overview

Basic information about this protein and its source genome.

Accession: KP13_03601
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45944.1
Status: annotated
Amino acids: 284
Structure source: AlphaFold + ColabFold

GO:0005515 Binding to a protein. GO:0045454 Any process that maintains the redox environment of a cell or compartment within a cell. GO:0006950 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a disturbance in organismal or cellular homeostasis, usually, but not necessarily, exogenous (e.g. temperature, humidity, ionizing radiation).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.508
Human E-value: 6.85e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 92.77

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 0.34

Structure A0A0H3GNS9

Pocket Pocket 1

P2Rank

Structure A0A0H3GNS9

Pocket No pockets

ColabFold model

FPocket 0.166 · Pocket 2

P2Rank 0.011 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 113 / 4744 genomes with a hit

Normalized 0.024

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0005515 Binding to a protein.
GO:0045454 Any process that maintains the redox environment of a cell or compartment within a cell.
GO:0006950 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a disturbance in organismal or cellular homeostasis, usually, but not necessarily, exogenous (e.g. temperature, humidity, ionizing radiation).

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
12	107	CDD	cd02956	ybbN
124	190	Pfam	PF14559	Tetratricopeptide repeat
113	196	Gene3D	G3DSA:1.25.40.10	Tetratricopeptide repeat domain
113	196	InterPro	IPR011990	Tetratricopeptide-like helical domain superfamily
119	242	SUPERFAMILY	SSF48452	TPR-like
119	242	InterPro	IPR011990	Tetratricopeptide-like helical domain superfamily
2	112	SUPERFAMILY	SSF52833	Thioredoxin-like
2	112	InterPro	IPR036249	Thioredoxin-like superfamily
1	111	ProSiteProfiles	PS51352	Thioredoxin domain profile.
1	111	InterPro	IPR013766	Thioredoxin domain
197	284	Gene3D	G3DSA:1.25.40.10	Tetratricopeptide repeat domain
197	284	InterPro	IPR011990	Tetratricopeptide-like helical domain superfamily
1	112	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
195	284	Pfam	PF14561	Tetratricopeptide repeat
6	107	Pfam	PF00085	Thioredoxin
6	107	InterPro	IPR013766	Thioredoxin domain
9	113	PANTHER	PTHR45663	GEO12009P1

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_A0A0H3GNS9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03601	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				0.34

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				0.76	0.002

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
2CV	6H7N	P0AA25	379.5 Da LogP -0.62 TPSA 141.7	1 viol.	✓ Clean	`CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO…`
CAC	1NW2	P80579	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
EVU	6LUR	P0AA25	281.4 Da LogP 1.75 TPSA 58.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3`
FVK	6H7N	P0AA25	339.4 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`c1cc(ccc1O)OC[C@H](CNCCNC(=O)N2CCOCC2)O`
PX5	3O6T	P9WG67	243.3 Da LogP 2.18 TPSA 50.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)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
ZINC111912619	1.000	365.5 Da LogP -1.01 TPSA 141.7	1 viol.	✓ Clean	`CCCCCCCCC(=O)N(CCO)C[C@H](O)[C@H](O)[C@H](O)[C@…`
ZINC14880168	1.000	365.5 Da LogP -1.01 TPSA 141.7	1 viol.	✓ Clean	`CCCCCCCCC(=O)N(CCO)C[C@H](O)[C@H](O)[C@@H](O)[C…`
ZINC1532364	1.000	339.4 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1`
ZINC1532365	1.000	339.4 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(NCCNC[C@H](O)COc1ccc(O)cc1)N1CCOCC1`
ZINC9111	1.000	243.3 Da LogP 2.18 TPSA 50.2	✓ Ro5	✓ Clean	`O=C1C=CC(O)(c2nc3ccccc3s2)C=C1`
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`
ZINC100056640	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@…`
ZINC100056652	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC104829077	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H]…`
ZINC169497114	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H…`
ZINC238808944	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H…`
ZINC238808945	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H…`
ZINC238809466	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC238809467	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@…`
ZINC248290074	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H]…`
ZINC38377620	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](…`
ZINC71788547	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H…`
ZINC71788549	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@…`
ZINC71788557	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H]…`
ZINC71788568	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H]…`
ZINC71788570	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H…`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC1730216	0.639	231.3 Da LogP 1.16 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(CCO)CCO`
ZINC38139837	0.639	287.4 Da LogP 2.72 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N(CCO)CCO`
ZINC82042140	0.639	343.6 Da LogP 4.28 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N(CCO)CCO`
ZINC85964494	0.639	315.5 Da LogP 3.50 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N(CCO)CCO`
ZINC95811693	0.639	259.4 Da LogP 1.94 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(CCO)CCO`
ZINC20075557	0.636	205.3 Da LogP 0.08 TPSA 58.4	✓ Ro5	✓ Clean	`NCc1ccccc1N1CCNC(=O)C1`
ZINC19865395	0.628	205.3 Da LogP 0.08 TPSA 58.4	✓ Ro5	Alert	`NCc1ccc(N2CCNC(=O)C2)cc1`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC20469726	0.583	223.3 Da LogP 0.22 TPSA 58.4	✓ Ro5	✓ Clean	`NCc1ccc(N2CCNC(=O)C2)c(F)c1`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315135	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC1850353	0.556	206.1 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CC(=O)O)CC(=O)O`
ZINC8585892	0.548	369.6 Da LogP 4.84 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO`
ZINC95866595	0.548	369.6 Da LogP 4.84 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)N(CCO)CCO`
ZINC22037964	0.536	280.4 Da LogP 0.35 TPSA 54.0	✓ Ro5	✓ Clean	`O[C@H](CNCCN1CCOCC1)COc1ccccc1`
ZINC22037967	0.536	280.4 Da LogP 0.35 TPSA 54.0	✓ Ro5	✓ Clean	`O[C@@H](CNCCN1CCOCC1)COc1ccccc1`
ZINC22149274	0.531	206.2 Da LogP -0.52 TPSA 71.2	✓ Ro5	✓ Clean	`NCc1ccc(N2CCNC(=O)C2)nc1`
ZINC6701759	0.527	280.3 Da LogP 1.12 TPSA 60.0	✓ Ro5	✓ Clean	`COc1ccc(OCCNC(=O)N2CCOCC2)cc1`
ZINC6936264	0.525	308.4 Da LogP 1.05 TPSA 54.0	✓ Ro5	✓ Clean	`Cc1ccc(OC[C@H](O)CNCCCN2CCOCC2)cc1`
ZINC6936267	0.525	308.4 Da LogP 1.05 TPSA 54.0	✓ Ro5	✓ Clean	`Cc1ccc(OC[C@@H](O)CNCCCN2CCOCC2)cc1`
ZINC111410696	0.525	315.5 Da LogP 3.50 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N(C[C@@H](C)O)C[C@@H](C)O`
ZINC111410701	0.525	315.5 Da LogP 3.50 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N(C[C@H](C)O)C[C@H](C)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.