Structure of PDB 7vwp Chain A Binding Site BS01

Receptor Information
>7vwp Chain A (length=480) Species: 47874 (Micromonospora rosaria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTIDAEVIIVGAGPTGLMLAGELRLNNVSTIVLDRLAEPMQQSRALGFSA
RTIEEFDQRGLLARFGEVGTIPFGHFGGVPLDYRVIKGGSYGARGIPQSR
TEGMLAAAAVELGAELRRGQEVVSIDDDGTGVAVVVRTADGEQTLRAKYL
VGADGARSTVRKAAGIDFPGTDPTMEMWLADVAGCDLRLRFSGELVPGGM
VMVLPLGPVAQRVVVFEHATGLRSTEPPTFAEVADAFERLTGEDIRGGKP
LWVSWFTDSSRQAAEYRRGRILLAGDAAHIHMPIGGQGMSAGIQDAVNLG
WKLAAEIHGHAPEGLLDTYHTERHPVDGRVVMNTLAQRWLYLGGEAMQPL
RELLGELVRYPDVQEHLVGMVTGLDIRYDVGAGEHPLLGRRIPNQELVGK
STTFEQLHRGRGVLFAFDDTAGPQAATGWTDRVDVVRATPDPFHGLDAVL
VRPDGYVAWVAPAGAAGLDEALSRWFGPSR
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 A Residue 505 [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 G14 P15 T16 D35 R36 L37 R45 A46 Q99 E122 V123 D155 G156 T160 G277 D278 P285 G287 Q289 G290 M291
Binding residue
(residue number reindexed from 1)		V10 G13 P14 T15 D34 R35 L36 R44 A45 Q98 E121 V122 D154 G155 T159 G275 D276 P283 G285 Q287 G288 M289
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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