Structure of PDB 5vkt Chain B Binding Site BS02

Receptor Information

>5vkt Chain B (length=353) Species: 4558 (Sorghum bicolor)

KTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNE
WGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCS
TGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPL
DGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGM
TVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAG
HQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVAD
CQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKM
EET

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: 5vkt Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5vkt The Enzyme Activity and Substrate Specificity of Two Major Cinnamyl Alcohol Dehydrogenases in Sorghum (Sorghum bicolor), SbCAD2 and SbCAD4.
• Resolution: 1.827 Å
• Binding residue (original residue number in PDB): C47 H69 E70 C165
• Binding residue (residue number reindexed from 1): C40 H62 E63 C158
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C47 H48 T49 H52 H69 E70 C100 C103 C106 C114 V118 C165 T169 R347
• Catalytic site (residue number reindexed from 1): C40 H41 T42 H45 H62 E63 C93 C96 C99 C107 V111 C158 T162 R340
• 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:5vkt, PDBe:5vkt, PDBj:5vkt
• PDBsum: 5vkt
• PubMed: 28606901
• UniProt: C5XC49