Protein profile

VK055_0526

S-(hydroxymethyl)glutathione dehydrogenase/classIII alcohol dehydrogenase

Genome: KpATCC43816

Gene: AIK79149.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQL7
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Amino acids 372
Annotations 11
Features 23
PDB binders 27
Druggability 0.288

Overview

Basic information about this protein and its source genome.

Accession
VK055_0526
Assembly
Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene
AIK79149.1
Status
annotated
Amino acids
372
Structure source
AlphaFold + ColabFold
EC
1.1.1.284
GO
GO:0008270 Binding to a zinc ion (Zn). GO:0051903 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NAD(P)+ = S-formylglutathione + NAD(P)H + H+. 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:0006069 OBSOLETE. An ethanol metabolic process in which ethanol is converted to acetyl-CoA via acetaldehyde and acetate. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004022 Catalysis of the reaction: an alcohol + NAD+ = an aldehyde or ketone + NADH + H+.

Target profile

Computed evidence for target prioritization.

Human off-target
hit
Human identity (%)
67.273
Human E-value
4.95e-46
Gut microbiome off-target
hit
Essential (DEG)
Y
DEG identity (%)
77.778
DEG E-value
0.0
Localization
Cytoplasmic
ColabFold pLDDT
97.31

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 0.288
Structure A0A0H3GQL7
Pocket Pocket 10
P2Rank 0.937
Structure A0A0H3GQL7
Pocket Pocket 1
ColabFold model
FPocket 0.801 · Pocket 1
P2Rank 0.91 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 177 / 4744 genomes with a hit
Normalized 0.037

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

1

Gene Ontology (GO)

10
  • GO:0008270 Binding to a zinc ion (Zn).
  • GO:0051903 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NAD(P)+ = S-formylglutathione + NAD(P)H + H+.
  • 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:0006069 OBSOLETE. An ethanol metabolic process in which ethanol is converted to acetyl-CoA via acetaldehyde and acetate.
  • GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
  • GO:0004022 Catalysis of the reaction: an alcohol + NAD+ = an aldehyde or ketone + NADH + H+.
  • GO:0106322 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NAD+ = S-formylglutathione + NADH + H+.
  • GO:0106321 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NADP+ = S-formylglutathione + NADPH + H+.
  • GO:0080007 Catalysis of the reaction: S-nitrosoglutathione + NADH + H+ = S-(hydroxysulfenamide)glutathione + NAD+.
  • GO:0046294 The chemical reactions and pathways resulting in the breakdown of formaldehyde (methanal, H2C=O), the simplest aldehyde.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records
Show feature table
Start End DB Term Name
2 367 PANTHER PTHR43880 ALCOHOL DEHYDROGENASE
1 187 SUPERFAMILY SSF50129 GroES-like
1 187 InterPro IPR011032 GroES-like superfamily
12 367 SMART SM00829 PKS_ER_names_mod
12 367 InterPro IPR020843 Polyketide synthase, enoylreductase domain
6 364 Gene3D G3DSA:3.90.180.10 -
2 369 NCBIfam TIGR02818 S-(hydroxymethyl)glutathione dehydrogenase/class III alcohol dehydrogenase
2 369 InterPro IPR014183 Alcohol dehydrogenase class III
61 75 ProSitePatterns PS00059 Zinc-containing alcohol dehydrogenases signature.
61 75 InterPro IPR002328 Alcohol dehydrogenase, zinc-type, conserved site
6 189 FunFam G3DSA:3.90.180.10:FF:000001 S-(hydroxymethyl)glutathione dehydrogenase
160 334 SUPERFAMILY SSF51735 NAD(P)-binding Rossmann-fold domains
160 334 InterPro IPR036291 NAD(P)-binding domain superfamily
1 368 CDD cd08300 alcohol_DH_class_III
1 368 InterPro IPR014183 Alcohol dehydrogenase class III
197 317 Pfam PF00107 Zinc-binding dehydrogenase
197 317 InterPro IPR013149 Alcohol dehydrogenase-like, C-terminal
174 312 FunFam G3DSA:3.40.50.720:FF:000003 S-(hydroxymethyl)glutathione dehydrogenase
174 312 Gene3D G3DSA:3.40.50.720 -
318 369 SUPERFAMILY SSF50129 GroES-like
318 369 InterPro IPR011032 GroES-like superfamily
28 152 Pfam PF08240 Alcohol dehydrogenase GroES-like domain
28 152 InterPro IPR013154 Alcohol dehydrogenase-like, N-terminal

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_A0A0H3GQL7
AlphaFold — — full sequence — Viewing
ColabFold VK055_0526
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
10 0.288
9 0.263
3 0.253
12 0.214

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 22.35 0.88
2 2.71 0.081
3 2.34 0.061
4 1.21 0.011

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.

93 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
0BP
5VJG
P00327 156.2 Da LogP 2.14 TPSA 25.8 ✓ Ro5 ✓ Clean c1ccnc(c1)c2ccccn2
12H
1M6W
P11766 216.3 Da LogP 2.96 TPSA 57.5 ✓ Ro5 ✓ Clean C(CCCCCC(=O)O)CCCCCO
24B
1QV6
P00327 144.1 Da LogP 1.46 TPSA 20.2 ✓ Ro5 ✓ Clean c1cc(c(cc1F)F)CO
AHE
1MC5
P11766 337.4 Da LogP -2.45 TPSA 179.1 1 viol. ✓ Clean C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)…
APR
2FZE
P11766 559.3 Da LogP -3.28 TPSA 291.5 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
CHD
1EE2
P00328 408.6 Da LogP 3.45 TPSA 98.0 ✓ Ro5 ✓ Clean C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…
CND
1ADB
P00327 663.4 Da LogP -3.58 TPSA 331.4 3 viol. ✓ Clean c1c(c[nH+]cc1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O…
COD
6CXX
P00327 687.6 Da LogP -1.78 TPSA 300.0 3 viol. ✓ Clean CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…
CXF
1LDY
P00327 127.2 Da LogP 1.07 TPSA 29.1 ✓ Ro5 ✓ Clean C1CCC(CC1)NC=O
CXL
1HDX
P00325 100.2 Da LogP 1.31 TPSA 20.2 ✓ Ro5 ✓ Clean C1CCC(CC1)O
DAO
1MA0
P11766 200.3 Da LogP 3.99 TPSA 37.3 ✓ Ro5 ✓ Clean CCCCCCCCCCCC(=O)O
DFB
1MG0
P00327 144.1 Da LogP 1.46 TPSA 20.2 ✓ Ro5 ✓ Clean c1cc(c(c(c1)F)F)CO
ETF
1A71
P00327 100.0 Da LogP 0.54 TPSA 20.2 ✓ Ro5 ✓ Clean C(C(F)(F)F)O
FPI
1LDE
P00327 113.2 Da LogP 0.63 TPSA 20.3 ✓ Ro5 ✓ Clean C1CCN(CC1)C=O
FXY
1U3W
P00326 157.3 Da LogP 2.09 TPSA 29.1 ✓ Ro5 ✓ Clean CCCCCC[C@@H](C)NC=O
N2P
3QJ5
P11766 102.2 Da LogP 0.07 TPSA 52.0 ✓ Ro5 ✓ Clean C(CCN)CCN
NAJ
3OQ6
P00327 663.4 Da LogP -4.86 TPSA 325.2 3 viol. ✓ Clean c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(…
NMH
1P1R
P00327 143.2 Da LogP 1.70 TPSA 29.1 ✓ Ro5 ✓ Clean CCCCC[C@@H](C)NC=O
NTN
7ADH
P00327 121.1 Da LogP 0.37 TPSA 62.8 ✓ Ro5 ✓ Clean c1cnccc1C(=N)N
NWH
5VN1
P00327 143.2 Da LogP 1.70 TPSA 29.1 ✓ Ro5 ✓ Clean CCCCC[C@H](C)NC=O
PAD
1A72
P00327 663.4 Da LogP -3.58 TPSA 331.4 3 viol. ✓ Clean c1cc([nH+]c(c1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H]…
PFB
1MGO
P00327 198.1 Da LogP 1.87 TPSA 20.2 ✓ Ro5 ✓ Clean C(c1c(c(c(c(c1F)F)F)F)F)O
PHN
5VJ5
P00327 180.2 Da LogP 2.78 TPSA 25.8 ✓ Ro5 ✓ Clean c1cc2ccc3cccnc3c2nc1
PYZ
1DEH
P00325 194.0 Da LogP 1.01 TPSA 28.7 ✓ Ro5 ✓ Clean c1c(cn[nH]1)I
SAD
1ADG
P00327 714.4 Da LogP -3.20 TPSA 318.0 3 viol. ✓ Clean c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@…
SSB
1BTO
P00327 160.3 Da LogP 1.95 TPSA 17.1 ✓ Ro5 ✓ Clean CCCC[C@H]1CC[S@](=O)C1
TAD
1ADF
P00327 667.5 Da LogP -2.19 TPSA 318.0 3 viol. ✓ Clean c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=…

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.