Structure of PDB 5fi3 Chain A Binding Site BS03

Receptor Information

>5fi3 Chain A (length=344) Species: 4058 (Catharanthus roseus)

VYPVKAFGLAAKDSSGLFSPFNFSRRATGEHDVQLKVLYCGTCQYDREMS
KNKFGFTSYPYVLGHEIVGEVTEVGSKVQKFKVGDKVGVASIIETCGKCE
MCTNEVENYCPEAGSIDSNYGACSNIAVINENFVIRWPENLPLDSGVPLL
CAGITAYSPMKRYGLDKPGKRIGIAGLGGLGHVALRFAKAFGAKVTVISS
SLKKKREAFEKFGADSFLVSSNPEEMQGAAGTLDGIIDTIPGNHSLEPLL
ALLKPLGKLIILGAPEMPFEVPAPSLLMGGKVMAASTAGSMKEIQEMIEF
AAEHNIVADVEVISIDYVNTAMERLDNSDVRYRFVIDIGNTLKS

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: 5fi3 Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fi3 Structural investigation of heteroyohimbine alkaloid synthesis reveals active site elements that control stereoselectivity.
• Resolution: 1.05 Å
• Binding residue (original residue number in PDB): C107 C110 C113 C121
• Binding residue (residue number reindexed from 1): C96 C99 C102 C110
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C54 Q55 Y56 E59 H76 E77 C107 C110 C113 C121 G125 C162 R344
• Catalytic site (residue number reindexed from 1): C43 Q44 Y45 E48 H65 E66 C96 C99 C102 C110 G114 C151 R333

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:5fi3, PDBe:5fi3, PDBj:5fi3
• PDBsum: 5fi3
• PubMed: 27418042
• UniProt: A0A0F6SD02