Structure of PDB 5g6r Chain A Binding Site BS01

Receptor Information
>5g6r Chain A (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 chain5g6r Chain A Residue 1000 [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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PDB5g6r A reductive aminase from Aspergillus oryzae.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		G9 G11 M13 N32 R33 T34 C65 L66 L67 V71 T92 N93 A120
Binding residue
(residue number reindexed from 1)		G7 G9 M11 N30 R31 T32 C63 L64 L65 V69 T90 N91 A118
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:5g6r, PDBe:5g6r, PDBj:5g6r
PDBsum5g6r
PubMed28937665
UniProtQ2TW47|REDAM_ASPOR NADPH-dependent reductive aminase (Gene Name=AO090010000708)

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