Structure of PDB 5fi5 Chain B Binding Site BS01

Receptor Information

>5fi5 Chain B (length=342) Species: 4058 (Catharanthus roseus)

PVKAFGLAAKDSSGLFSPFNFSRRATGEHDVQLKVLYCGTCQYDREMSKN
KFGFTSYPYVLGHEIVGEVTEVGSKVQKFKVGDKVGVASIIETCGKCEMC
TNEVENYCPEAGSIDSNYGACSNIAVINENFVIRWPENLPLDSGVPLLCA
GITAYSPMKRYGLDKPGKRIGIAGLGGLGHVALRFAKAFGAKVTVISSSL
KKKREAFEKFGADSFLVSSNPEEMQGAAGTLDGIIDTIPGNHSLEPLLAL
LKPLGKLIILGAPEMPFEVPAPSLLMGGKVMAASTAGSMKEIQEMIEFAA
EHNIVADVEVISIDYVNTAMERLDNSDVRYRFVIDIGNTLKS

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: 5fi5 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fi5 Structural investigation of heteroyohimbine alkaloid synthesis reveals active site elements that control stereoselectivity.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): C107 C110 C113 C121
• Binding residue (residue number reindexed from 1): C94 C97 C100 C108
• 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): C41 Q42 Y43 E46 H63 E64 C94 C97 C100 C108 G112 C149 R331

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:5fi5, PDBe:5fi5, PDBj:5fi5
• PDBsum: 5fi5
• PubMed: 27418042
• UniProt: A0A0F6SD02