Structure of PDB 3jv7 Chain B Binding Site BS02

Receptor Information

>3jv7 Chain B (length=345) Species: 1830 (Rhodococcus ruber)

MKAVQYTEIGSEPVVVDIPTPTPGPGEILLKVTAAGLCHSDIFVMDMPAA
QYAYGLPLTLGHEGVGTVAELGEGVTGFGVGDAVAVYGPWGCGACHACAR
GRENYCTRAADLGITPPGLGSPGSMAEYMIVDSARHLVPIGDLDPVAAAP
LTDAGLTPYHAISRVLPLLGPGSTAVVIGVGGLGHVGIQILRAVSAARVI
AVDLDDDRLALAREVGADAAVKSGAGAADAIRELTGGQGATAVFDFVGAQ
STIDTAQQVVAVDGHISVVGIHAGAHAKVGFFMIPFGASVVTPYWGTRSE
LMEVVALARAGRLDIHTETFTLDEGPAAYRRLREGSIRGRGVVVP

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 3jv7 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3jv7 Structural insights into substrate specificity and solvent tolerance in alcohol dehydrogenase ADH-'A' from Rhodococcus ruber DSM 44541.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): C38 H62 D153
• Binding residue (residue number reindexed from 1): C38 H62 D153
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C38 H39 S40 F43 H62 E63 C92 C95 C98 C106 A110 D153 T157 R340
• Catalytic site (residue number reindexed from 1): C38 H39 S40 F43 H62 E63 C92 C95 C98 C106 A110 D153 T157 R340
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004022 alcohol dehydrogenase (NAD+) activity
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3jv7, PDBe:3jv7, PDBj:3jv7
• PDBsum: 3jv7
• PubMed: 20676439
• UniProt: Q8KLT9