Structure of PDB 1yrh Chain B Binding Site BS01

Receptor Information
>1yrh Chain B (length=200) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVKLAIVFYSSTGTGYAMAQEAAEAGRAAGAEVRLLKVRETAPQDVIDGQ
DAWKANIEAMKDVPEATPADLEWAEAIVFSSPTRFGGATSQMRAFIDTLG
GLWSSGKLANKTFSAMTSAQNVNGGQETTLQTLYMTAMHWGAVLTPPGYT
DEVIFKSGGNPYGASVTANGQPLLENDRASIRHQVRRQVELTAKLLEGGS
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 chain1yrh Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yrh Crystal structures of the tryptophan repressor binding protein WrbA and complexes with flavin mononucleotide.
Resolution3.11 Å
Binding residue
(original residue number in PDB)		S13 S14 T15 T17 G18 P85 T86 R87 F88 S121 A122 Q123 N124 G127
Binding residue
(residue number reindexed from 1)		S10 S11 T12 T14 G15 P82 T83 R84 F85 S118 A119 Q120 N121 G124
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.5.2: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0008753 NADPH dehydrogenase (quinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:1yrh, PDBe:1yrh, PDBj:1yrh
PDBsum1yrh
PubMed16322580
UniProtQ9RYU4|NQOR_DEIRA NAD(P)H dehydrogenase (quinone) (Gene Name=DR_A0214)

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