Structure of PDB 7vwp Chain C Binding Site BS01

Receptor Information
>7vwp Chain C (length=471) Species: 47874 (Micromonospora rosaria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDAEVIIVGAGPTGLMLAGELRLNNVSTIVLDRLAEPMQQSRALGFSART
IEEFDQRGLLARFGEVGTIPFGHFGGVPLDYRVIKGGSYGARGIPQSRTE
GMLAAAAVELGAELRRGQEVVSIDDDGTGVAVVVRTGEQTLRAKYLVGAD
GARSTVRKAAGIDFPGTDPTMEMWLADVAGCDLRLRFSGELVPGGMVMVL
PLGPVAQRVVVFEHATGLRNSPTFAEVADAFERLTGEDIRGGKPLWVSWF
TDSSRQAAEYRRGRILLAGDAAHIHMPIGGQGMSAGIQDAVNLGWKLAAE
IHGHAPEGLLDTYHTERHPVDGRVVMNTLAQRWLYLGGEAMQPLRELLGE
LVRYPDVQEHLVGMVTGLDIRYDVGAGEHPLLGRRIPNQELVSTTFEQLH
RGRGVLFAFGDDTAGPQAATGWTDRVDVVRATPFHGLDAVLVRPDGYVAW
VAPAGAAGLDEALSRWFGPSR
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 chain7vwp Chain C 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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PDB7vwp Biochemical and structural insights of multifunctional flavin-dependent monooxygenase FlsO1-catalyzed unexpected xanthone formation
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V11 G12 G14 P15 T16 D35 R36 R45 A46 Q99 V123 D155 T160 D278 P285 G287 Q289 G290 M291
Binding residue
(residue number reindexed from 1)		V8 G9 G11 P12 T13 D32 R33 R42 A43 Q96 V120 D150 T155 D270 P277 G279 Q281 G282 M283
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:7vwp, PDBe:7vwp, PDBj:7vwp
PDBsum7vwp
PubMed
UniProtA0A136PK59

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