Structure of PDB 5g6s Chain C Binding Site BS01

Receptor Information
>5g6s Chain C (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 IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain5g6s Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5g6s A reductive aminase from Aspergillus oryzae.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S235 N236 M239
Binding residue
(residue number reindexed from 1)		S233 N234 M237
Annotation score4
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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