Structure of PDB 5bva Chain A Binding Site BS01

Receptor Information
>5bva Chain A (length=398) Species: 1883 (Streptomyces) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THYDVVIIGSGPAGSLCGIECRKKGLSVLCIEKEQFPRFHIGESLTGNAG
QIIRDLGLAEDMDAAGFPDKPGVNVIGSLSKNEFFIPILAPTWQVRRSDF
DDMIKRKAVEHGVEYKLGMVTDVIKDGEKVVGALYKAGVEHQVRSKVLVD
ASGQNTFLSRKGVAGKRQIEFFSQQIASFAHYKGVERDLPPFSTNTTILY
SKQYHWSWIIPISPDTDSLGVVIPKDLYYKECKNPDDAIAWGMDHISPEL
KRRFKNAERQGDSQSMADFSYRIEPFVGDGWMCIGDAHRFLDPIFSYGVS
FAMKEGIRAAEAIAQVVAGQDWKAPFYAYRDWSNGGQQIAADLIRYFWIY
PIFFGYQMQNPDLRDEVIRLLGGCCFDCEGWKAPAIFRNAIEEYDRKQ
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 chain5bva 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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PDB5bva Biosynthesis of coral settlement cue tetrabromopyrrole in marine bacteria by a uniquely adapted brominase-thioesterase enzyme pair.
Resolution1.873 Å
Binding residue
(original residue number in PDB)		I12 G13 G15 P16 A17 E36 K37 R42 H44 I45 G46 E47 S48 R101 V124 S157 N160 D291 F295 P298 S301 G303 V304
Binding residue
(residue number reindexed from 1)		I8 G9 G11 P12 A13 E32 K33 R38 H40 I41 G42 E43 S44 R97 V120 S152 N155 D286 F290 P293 S296 G298 V299
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:5bva, PDBe:5bva, PDBj:5bva
PDBsum5bva
PubMed27001835
UniProtA0A140UHM3

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