Structure of PDB 5nmx Chain B Binding Site BS02

Receptor Information
>5nmx Chain B (length=407) Species: 907066 (Zonocerus variegatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRRVAVLGAGPSGLTAARYLKQAGFEVMVFERYHHVGGTWNYTDETWMSE
DGRPVYSSMYQNLFVNLPKELMAFPDFPFHDIEGSYVPSKEVLKYFDNFT
DAFDLRKLIKLQHHVENVRPCESGWLVTVTDLTTMVEHSFEFDAVVVCTG
QTWCPLYPDVEGRSFFRGRLTHAHEFRSPEPFRNKRVLIVGAGPSGHDMA
LHISYVSKEVFLSRKLFPDNVTEKPLLTSLSEYTAHFSDGTSTDVDEILY
CTGYRYRFPFLSPECGVTVDEKYVYPLYLHMLNINKPTMLFIGVSYNACY
SIMFDLQAQWVTAVLAGRCTLPDAETMRKEEAEYMEKQRAEAVHPHVLMN
HQWEYFKKLEEMSGAKTMPPVYMKMFDDVASDLVKDLQNFRKNNYMIIDN
ENYKKIY
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain5nmx Chain B Residue 502 [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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PDB5nmx Crystal structure of pyrrolizidine alkaloid N-oxygenase from the grasshopper Zonocerus variegatus.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y60 L63 N66 V190 G191 P194 S195 D198 R214 K215 C258 T259
Binding residue
(residue number reindexed from 1)		Y60 L63 N66 V190 G191 P194 S195 D198 R214 K215 C251 T252
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0004499 N,N-dimethylaniline monooxygenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:5nmx, PDBe:5nmx, PDBj:5nmx
PDBsum5nmx
PubMed29717713
UniProtL0N8S9

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