Structure of PDB 6jdk Chain B Binding Site BS02

Receptor Information
>6jdk Chain B (length=516) Species: 402881 (Parvibaculum lavamentivorans DS-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVFDALIVGAGFNGIYQLHRLRQEGFKVRLFEAGADMGGIWYWNCYPGAR
VDSHIPIYEFSIEELWRDWNWTERFPAWDELRRYFHYVDKKLDLSRDIRF
GMRVSAAEFDEARDQWVIRTTDGTVVRARFFILCTGFASKPYIPNYKGLE
SFAGESFHTGLWPQEGASFTGKRVGVVGTGASGVQVVQEASKDAAHLTVF
QRTPILALPMQQRKLDVETQQRMKADYPEIFRIRRETFGGFDILRDERSA
LEVPPEERCALYEKLWQKGGFHYWIGGFSDILTNEEANRTMYDFWRDKTR
ARIKNPALADKLAPMEPPHPFGVKRPSLEQWYYEAFNQDNVSLVDVREMP
IVEIVPEGVLTSDGLVELDMLVLATGFDAVTGGLTQIDIHGTGGITLKEK
WTEGARTYLGFATSGFPNMLFLYGPQSPSGFCNGPTCAEMQGEWVVDCLK
HMRENNKGRIEATAQAEEEWAQLLNSIAGMTLFPRARQLLNFPGVPIYMD
QCNTAAAKDYEGFVLD
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 chain6jdk Chain B Residue 601 [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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PDB6jdk Structural basis for the selective addition of an oxygen atom to cyclic ketones by Baeyer-Villiger monooxygenase from Parvibaculum lavamentivorans.
Resolution2.495 Å
Binding residue
(original residue number in PDB)		V23 G24 N28 E47 A48 G54 I55 W56 V66 D67 Y73 V119 C149 T150 G151 R340 Y438
Binding residue
(residue number reindexed from 1)		V8 G9 N13 E32 A33 G39 I40 W41 V51 D52 Y58 V104 C134 T135 G136 R325 Y423
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.-
Gene Ontology
Molecular Function
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:6jdk, PDBe:6jdk, PDBj:6jdk
PDBsum6jdk
PubMed30914200
UniProtA7HU16|BVMO_PARL1 Baeyer-Villiger monooxygenase (Gene Name=Plav_1781)

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