Protein profile

VK055_0780

thioredoxin

Genome: KpATCC43816

Gene: trxA AIK79403.1 Structure source: AlphaFold + ColabFold UniProt A0ABD7NNM7

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Amino acids 107

Annotations 1

Features 17

PDB binders 5

Druggability 0.343

Overview

Basic information about this protein and its source genome.

Accession: VK055_0780
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: trxA AIK79403.1
Status: annotated
Amino acids: 107
Structure source: AlphaFold + ColabFold

GO:0015035 Catalysis of the reaction: a protein with reduced sulfide groups = a protein with oxidized disulfide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.113
Human E-value: 4.84e-15
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 51.648
DEG E-value: 2.58e-33
Localization: Cytoplasmic
ColabFold pLDDT: 95.37

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 0.343

Structure A0ABD7NNM7

Pocket Pocket 1

P2Rank

Structure A0ABD7NNM7

Pocket No pockets

ColabFold model

FPocket 0.483 · Pocket 2

P2Rank 0.026 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 48 / 4744 genomes with a hit

Normalized 0.01

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0015035 Catalysis of the reaction: a protein with reduced sulfide groups = a protein with oxidized disulfide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	107	ProSiteProfiles	PS51352	Thioredoxin domain profile.
1	107	InterPro	IPR013766	Thioredoxin domain
4	102	Pfam	PF00085	Thioredoxin
4	102	InterPro	IPR013766	Thioredoxin domain
2	107	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
2	106	SUPERFAMILY	SSF52833	Thioredoxin-like
2	106	InterPro	IPR036249	Thioredoxin-like superfamily
30	39	PRINTS	PR00421	Thioredoxin family signature
22	30	PRINTS	PR00421	Thioredoxin family signature
70	81	PRINTS	PR00421	Thioredoxin family signature
1	106	PIRSF	PIRSF000077	Thioredoxin
1	106	InterPro	IPR005746	Thioredoxin
7	105	PANTHER	PTHR45663	GEO12009P1
1	106	FunFam	G3DSA:3.40.30.10:FF:000001	Thioredoxin
14	102	CDD	cd02947	TRX_family
7	104	NCBIfam	TIGR01068	thioredoxin
7	104	InterPro	IPR005746	Thioredoxin

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_A0ABD7NNM7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0780	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				0.343
2				0.131

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				0.483
1				0.327
5				0.007
3				0.0

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				1.74	0.026

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.