Structure of PDB 1yqx Chain B Binding Site BS01

Receptor Information

>1yqx Chain B (length=359) Species: 3693 (Populus tremuloides)

SPEEEHPVKAFGWAARDQSGHLSPFNFSRRATGEEDVRFKVLYCGVCHSD
LHSIKNDWGFSMYPLVPGHEIVGEVTEVGSKVKKVNVGDKVGVGCLVGAC
HSCESCANDLENYCPKMILTYASIYHDGTITYGGYSNHMVANERYIIRFP
DNMPLDGGAPLLCAGITVYSPLKYFGLDEPGKHIGIVGLGGLGHVAVKFA
KAFGSKVTVISTSPSKKEEALKNFGADSFLVSRDQEQMQAAAGTLDGIID
TVSAVHPLLPLFGLLKSHGKLILVGAPEKPLELPAFSLIAGRKIVAGSGI
GGMKETQEMIDFAAKHNITADIEVISTDYLNTAMERLAKNDVRYRFVIDV
GNTLAATKP

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: 1yqx Chain B Residue 3000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1yqx Structural and Kinetic Basis for Substrate Selectivity in Populus tremuloides Sinapyl Alcohol Dehydrogenase.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): C103 C106 C109 C117
• Binding residue (residue number reindexed from 1): C100 C103 C106 C114
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C50 H51 S52 H55 H72 E73 C103 C106 C109 C117 I121 C166 T170 R348
• Catalytic site (residue number reindexed from 1): C47 H48 S49 H52 H69 E70 C100 C103 C106 C114 I118 C163 T167 R345
• Enzyme Commision number: 1.1.1.195: cinnamyl-alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0045551 cinnamyl-alcohol dehydrogenase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009809 lignin biosynthetic process

External links

• PDB: RCSB:1yqx, PDBe:1yqx, PDBj:1yqx
• PDBsum: 1yqx
• PubMed: 15829607
• UniProt: Q94G59