Structure of PDB 6wpu Chain A Binding Site BS01

Receptor Information
>6wpu Chain A (length=439) Species: 4682 (Allium sativum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSLVTRHVAIIGAGAAGLVTARELRREGHTTTIFERGSSIGGTWIYTPDT
EPDPMSQDSSRPIVHSSLYKSLRTNLPREVMGFLDYPFVEKTNGGDRRRF
PGHEEVLDYLERFGREFGVSREVGMEKEVVRVDMEQGGKWTVKWKGKDGG
GGEEGFDAVVVCNGHYTEPRFAEIPGIDVWPGKQMHSHNYRIPEPFHDQV
VVIIGSSASAVDISRDVARFAKEVHIANRSITEGTPAKQPGYDNMWLHSM
IKITHNDGSVVFHDGCSVHVDVIMHCTGYVYNFPFLNTNGIVTVDDNRVG
PLYKHVFPPLLAPSLSFVGIPWKIVPFPLCELQSKWIAAVLSGRISLPTK
KEMMEDVEAYYKQMEAAGIPKRYTHNIGHNQFDYDDWLANECGYSCIEEW
RRLMYKEVSKNRKERPESYRDEWDDDHLVAQARETFSKF
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 chain6wpu Chain A 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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PDB6wpu Structure and function of a flavin-dependent S-monooxygenase from garlic (Allium sativum).
Resolution2.084 Å
Binding residue
(original residue number in PDB)		G28 G30 A32 E51 R52 G58 T59 W60 H81 L88 T90 N91 M97 V145 N179 G180 Y182 F301 P342
Binding residue
(residue number reindexed from 1)		G12 G14 A16 E35 R36 G42 T43 W44 H65 L72 T74 N75 M81 V129 N163 G164 Y166 F285 P326
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:6wpu, PDBe:6wpu, PDBj:6wpu
PDBsum6wpu
PubMed32527723
UniProtA0A0M4U3V7

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