Structure of PDB 1zjy Chain A Binding Site BS01

Receptor Information

>1zjy Chain A (length=251) Species: 1580 (Levilactobacillus brevis)

SNRLDGKVAIITGGTLGIGLAIATKFVEEGAKVMITDRHSDVGEKAAKSV
GTPDQIQFFQHDSSDEDGWTKLFDATEKAFGPVSTLVNNAGIAVNKSVEE
TTTAEWRKLLAVNLDGVFFGTRLGIQRMKNKGLGASIINMSSIEGFVGDP
SLGAYNASKGAVRIMSKSAALDCALKDYDVRVNTVHPGYIKTPLVDDLPG
AEEAMSQRTKTPMGHIGEPNDIAYICVYLASNESKFATGSEFVVDGGYTA
Q

Ligand information

• Ligand ID: SS2
• InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
• InChIKey: WAPNOHKVXSQRPX-SSDOTTSWSA-N
• SMILES:
  CACTVS 3.341: C[CH](O)c1ccccc1
  CACTVS 3.341: C[C@@H](O)c1ccccc1
  OpenEye OEToolkits 1.5.0: CC(c1ccccc1)O
  OpenEye OEToolkits 1.5.0: C[C@H](c1ccccc1)O
  ACDLabs 10.04: OC(c1ccccc1)C
• Formula: C8 H10 O
• Name: (1R)-1-PHENYLETHANOL;
  1-PHENYLETHANOL
• ChEMBL: CHEMBL151062
• DrugBank: DB04784
• ZINC: ZINC000000896626
• PDB chain: 1zjy Chain A Residue 1260

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1zjy Atomic Resolution Structures of R-specific Alcohol Dehydrogenase from Lactobacillus brevis Provide the Structural Bases of its Substrate and Cosubstrate Specificity
• Resolution: 1.05 Å
• Binding residue (original residue number in PDB): A93 N95 L152 Y155 Y189
• Binding residue (residue number reindexed from 1): A93 N95 L152 Y155 Y189
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G17 S142 Y155 K159
• Catalytic site (residue number reindexed from 1): G17 S142 Y155 K159
• Enzyme Commision number: 1.1.1.2: alcohol dehydrogenase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0046872 metal ion binding

External links

• PDB: RCSB:1zjy, PDBe:1zjy, PDBj:1zjy
• PDBsum: 1zjy
• PubMed: 15896805
• UniProt: Q84EX5