Structure of PDB 5w4y Chain A Binding Site BS01

Receptor Information
>5w4y Chain A (length=450) Species: 881616 (Herbiconiux) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQLRFGLFENAQTNDSGTATWRHPDNQRHLFDTLDYWRNIAQICEDAGLD
FVFLADAWGWADVNGERPDICDVEGLDLPRLDPAIVAAALIASTTKLGLV
MTGSTLLEQPYSFARRMASLDHLSKGRIGWNVVTTGTAETASAAFGVPMV
AHDDRYDMADDFMELVYKLWEGAWEPDALERDKQGRYADPAKVHRIDHEG
PYFRSNGYGNTSYSPQGTPVLFQAGSSERGRQFGGRHGECIFLGGAPIPK
LAEQVRAIRAEAVAEGRAADSIKLMAAFSCVIAPTHEEAVQKYQEVLDSQ
TPEVAVASYAWFTGLDLSSYDPSTPMSELHTELSQTQVARFAGLTVGDVL
ADWHAHGVRTKPVVGTPEEVADAIVELAEGADLDGFLLTPVIQPGSTIDF
IEHVLPILRERGVAASGYDAPTLRERLLGTETPVLREDHPGAGYRAQSGA
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain5w4y 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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PDB5w4y Cannibalism Among the Flavins: a Novel C-N Bond Cleavage in Riboflavin Catabolism Mediated by Flavin-Generated Superoxide Radical
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A61 D62 T108 V139 H158 Y162 A230 G231 S232 S233
Binding residue
(residue number reindexed from 1)		A55 D56 T102 V133 H152 Y156 A224 G225 S226 S227
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen

View graph for
Molecular Function
External links
PDB RCSB:5w4y, PDBe:5w4y, PDBj:5w4y
PDBsum5w4y
PubMed
UniProtA0A3B6UEK8

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