Structure of PDB 5fi5 Chain A Binding Site BS02

Receptor Information
>5fi5 Chain A (length=342) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVKAFGLAAKDSSGLFSPFNFSRRATGEHDVQLKVLYCGTCQYDREMSKN
KFGFTSYPYVLGHEIVGEVTEVGSKVQKFKVGDKVGVASIIETCGKCEMC
TNEVENYCPEAGSIDSNYGACSNIAVINENFVIRWPENLPLDSGVPLLCA
GITAYSPMKRYGLDKPGKRIGIAGLGGLGHVALRFAKAFGAKVTVISSSL
KKKREAFEKFGADSFLVSSNPEEMQGAAGTLDGIIDTIPGNHSLEPLLAL
LKPLGKLIILGAPEMPFEVPAPSLLMGGKVMAASTAGSMKEIQEMIEFAA
EHNIVADVEVISIDYVNTAMERLDNSDVRYRFVIDIGNTLKS
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0
[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5fi5 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fi5 Structural investigation of heteroyohimbine alkaloid synthesis reveals active site elements that control stereoselectivity.
Resolution2.25 Å
Binding residue
(original residue number in PDB)
C54 H76 E77 C162
Binding residue
(residue number reindexed from 1)
C41 H63 E64 C149
Annotation score1
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
Enzyme Commision number ?
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

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Molecular Function

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Biological Process
External links
PDB RCSB:5fi5, PDBe:5fi5, PDBj:5fi5
PDBsum5fi5
PubMed27418042
UniProtA0A0F6SD02

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