Structure of PDB 7ux4 Chain A Binding Site BS03

Receptor Information

>7ux4 Chain A (length=350) Species: 496866 (Thermoanaerobacter pseudethanolicus)

GFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGER
HNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAATPDWRTSEVQRGYHQH
SGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMM
TTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPV
CVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATA
VKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRLRM
ERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA

Ligand information

• Ligand ID: NWO
• InChI: InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m0/s1
• InChIKey: HTSABYAWKQAHBT-BQBZGAKWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1CCCC(C1)O
  ACDLabs 12.01: CC1CC(O)CCC1
  OpenEye OEToolkits 2.0.7: C[C@H]1CCC[C@@H](C1)O
  CACTVS 3.385: C[C@H]1CCC[C@H](O)C1
  CACTVS 3.385: C[CH]1CCC[CH](O)C1
• Formula: C7 H14 O
• Name: (1S,3S)-3-methylcyclohexan-1-ol
• ZINC: ZINC000001712309
• PDB chain: 7ux4 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ux4 Crystallographic snapshots of ternary complexes of thermophilic secondary alcohol dehydrogenase from Thermoanaerobacter pseudoethanolicus reveal the dynamics of ligand exchange and the proton relay network.
• Resolution: 2.23 Å
• Binding residue (original residue number in PDB): S39 H59 W110 D150
• Binding residue (residue number reindexed from 1): S37 H57 W108 D148
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.80: isopropanol dehydrogenase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:7ux4, PDBe:7ux4, PDBj:7ux4
• PDBsum: 7ux4
• PubMed: 35357038
• UniProt: B0KBL1