Structure of PDB 5g6s Chain E Binding Site BS02

Receptor Information
>5g6s Chain E (length=288) Species: 5062 (Aspergillus oryzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHIGIFGLGAMGTALAAKYLEHGYKTSVWNRTTAKAIPLVEQGAKLASTI
SEGVNANDLIIICLLNNQVVEDALRDALQTLPSKTIVNLTNGTPNQARKL
ADFVTSHGARYIHGGIMAVPTMIGSPHAVLLYSGESLELFQSIESHLSLL
GMSKYLGTDAGSASLHDLALLSGMYGLFSGFLHAVALIKSGQDTSTTATG
LLPLLTPWLSAMTGYLSSIAKQIDDGDYATQGSNLGMQLAGVENIIRAGE
EQRVSSQMILPIKALIEQAVGEGHGGEDLSALIEYFKV
Ligand information
Ligand IDRAU
InChIInChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
InChIKeyRUOKEQAAGRXIBM-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C#CCNC1CCc2c1cccc2
OpenEye OEToolkits 1.7.6C#CCN[C@@H]1CCc2c1cccc2
CACTVS 3.385C#CCN[C@@H]1CCc2ccccc12
CACTVS 3.385C#CCN[CH]1CCc2ccccc12
FormulaC12 H13 N
NameRASAGILINE
ChEMBLCHEMBL887
DrugBankDB01367
ZINCZINC000019875504
PDB chain5g6s Chain E Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g6s A reductive aminase from Aspergillus oryzae.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V121 M176 Y177 F180
Binding residue
(residue number reindexed from 1)		V119 M174 Y175 F178
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:5g6s, PDBe:5g6s, PDBj:5g6s
PDBsum5g6s
PubMed28937665
UniProtQ2TW47|REDAM_ASPOR NADPH-dependent reductive aminase (Gene Name=AO090010000708)

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