Structure of PDB 7uut Chain A Binding Site BS03

Receptor Information

>7uut Chain A (length=352) Species: 496866 (Thermoanaerobacter pseudethanolicus)

MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIG
ERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAATPDWRTSEVQRGYH
QHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPD
MMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSR
PVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMA
TAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRL
RMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVI
LA

Ligand information

• Ligand ID: 2RP
• InChI: InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
• InChIKey: JYVLIDXNZAXMDK-RXMQYKEDSA-N
• SMILES:
  CACTVS 3.341: CCC[CH](C)O
  ACDLabs 10.04: OC(C)CCC
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCC[C@@H](C)O
  OpenEye OEToolkits 1.5.0: CCCC(C)O
• Formula: C5 H12 O
• Name: (2R)-pentan-2-ol
• ZINC: ZINC000002504420
• PDB chain: 7uut Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7uut 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: 1.89 Å
• Binding residue (original residue number in PDB): S39 H59 A85 W110 D150 C295
• Binding residue (residue number reindexed from 1): S39 H59 A85 W110 D150 C295
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.2: alcohol dehydrogenase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008106 alcohol dehydrogenase (NADP+) activity
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:7uut, PDBe:7uut, PDBj:7uut
• PDBsum: 7uut
• PubMed: 35357038
• UniProt: P77990