Structure of PDB 5nmw Chain B Binding Site BS01

Receptor Information
>5nmw Chain B (length=406) 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
ENYKKI
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5nmw Chain B Residue 501 [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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PDB5nmw Crystal structure of pyrrolizidine alkaloid N-oxygenase from the grasshopper Zonocerus variegatus.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		G10 P11 S12 E31 R32 G38 T39 W40 Y56 L63 V65 N66 M72 H114 V115 T149 F311
Binding residue
(residue number reindexed from 1)		G10 P11 S12 E31 R32 G38 T39 W40 Y56 L63 V65 N66 M72 H114 V115 T149 F304
Annotation score2
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:5nmw, PDBe:5nmw, PDBj:5nmw
PDBsum5nmw
PubMed29717713
UniProtL0N8S9

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