Structure of PDB 8uat Chain B Binding Site BS01

Receptor Information
>8uat Chain B (length=349) Species: 743525 (Thermus scotoductus SA-01) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGG
VGLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQ
LAHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERI
LQAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLEN
RMRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKE
LGVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTP
EQAETLLQAGSADLVLLGRVLLRDPYFPLRAAKALGVAPEVPPQYQRGF
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 chain8uat Chain B Residue 401 [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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PDB8uat Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics
Resolution2.76 Å
Binding residue
(original residue number in PDB)		S22 P23 M24 C25 A58 Q100 H172 H175 R225 V294 G295 L296 G318 R319
Binding residue
(residue number reindexed from 1)		S22 P23 M24 C25 A58 Q100 H172 H175 R225 V294 G295 L296 G318 R319
Annotation score4
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:8uat, PDBe:8uat, PDBj:8uat
PDBsum8uat
PubMed
UniProtE8PRF1

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