Protein profile

VK055_2183

putative oxidoreductase, NAD(P)-binding putativeNAD(P)H-dependent xylose reductase

Genome: KpATCC43816

Gene: AIK80788.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GSN3
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Amino acids 324
Annotations 2
Features 15
PDB binders 6
Druggability 0.233

Overview

Basic information about this protein and its source genome.

Accession
VK055_2183
Assembly
Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene
AIK80788.1
Status
annotated
Amino acids
324
Structure source
AlphaFold + ColabFold
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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Target profile

Computed evidence for target prioritization.

Human off-target
hit
Human identity (%)
38.532
Human E-value
4.22e-10
Gut microbiome off-target
hit
Essential (DEG)
N
DEG identity (%)
33.333
Localization
Cytoplasmic
ColabFold pLDDT
93.45

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 0.233
Structure A0A0H3GSN3
Pocket Pocket 17
P2Rank 0.969
Structure A0A0H3GSN3
Pocket Pocket 1
ColabFold model
FPocket 0.578 · Pocket 16
P2Rank 0.97 · Pocket 1
Core conservation Accessory gene
Roary core
CoreCruncher accessory
Gut microbiome 149 / 4744 genomes with a hit
Normalized 0.031

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

2
  • 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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records
Show feature table
Start End DB Term Name
1 322 Gene3D G3DSA:3.20.20.100 -
1 322 InterPro IPR036812 NADP-dependent oxidoreductase domain superfamily
1 318 PANTHER PTHR43364 NADH-SPECIFIC METHYLGLYOXAL REDUCTASE-RELATED
15 312 Pfam PF00248 Aldo/keto reductase family
15 312 InterPro IPR023210 NADP-dependent oxidoreductase domain
1 320 SUPERFAMILY SSF51430 NAD(P)-linked oxidoreductase
1 320 InterPro IPR036812 NADP-dependent oxidoreductase domain superfamily
142 159 PRINTS PR00069 Aldo-keto reductase signature
142 159 InterPro IPR020471 Aldo-keto reductase
111 129 PRINTS PR00069 Aldo-keto reductase signature
111 129 InterPro IPR020471 Aldo-keto reductase
47 71 PRINTS PR00069 Aldo-keto reductase signature
47 71 InterPro IPR020471 Aldo-keto reductase
3 312 CDD cd19079 AKR_EcYajO-like
1 321 FunFam G3DSA:3.20.20.100:FF:000004 Oxidoreductase, aldo/keto reductase

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

3D visualization script Full viewer

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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_A0A0H3GSN3
AlphaFold — — full sequence — Viewing
ColabFold VK055_2183
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
17 0.233

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 31.89 0.941
2 1.36 0.016
3 1.06 0.006

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.

56 records

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.

Show only:
Ligand Source crystal UniProt (homolog) MW · LogP · TPSA Lipinski PAINS SMILES
ATR
3V0S
Q3L181 507.2 Da LogP -1.63 TPSA 279.1 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
CAC
3ERP
Q8ZNA1 137.0 Da LogP -0.52 TPSA 40.1 ✓ Ro5 ✓ Clean C[As](=O)(C)[O-]
EPR
6KIY
Q9X265 319.4 Da LogP 2.92 TPSA 57.6 ✓ Ro5 Alert C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O
FLC
4AUB
Q46851 189.1 Da LogP -5.25 TPSA 140.6 ✓ Ro5 ✓ Clean C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
PDN
3EB3
P62483 358.4 Da LogP 3.16 TPSA 94.8 ✓ Ro5 ✓ Clean C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)…
TOL
6KIK
Q9X265 357.4 Da LogP 3.56 TPSA 49.8 ✓ Ro5 ✓ Clean CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC

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.