Structure of PDB 3p74 Chain A Binding Site BS01

Receptor Information
>3p74 Chain A (length=363) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRASAGL
IISEATQISAQAKGYAGAPGLHSPEQIAAWKKITAGVHAEDGRIAVQLWH
TGRISHSSIQPGGQAPVSASALNANTRTSLRDENGNAIRVDTTTPRALEL
DEIPGIVNDFRQAVANAREAGFDLVELNSAHGYLLHQFLSPSSNQRTDQY
GGSVENRARLVLEVVDAVCNEWSADRIGIRVSPIGTFQNVDNGPNEEADA
LYLIEELAKRGIAYLHMSETDLAGGKPYSEAFRQKVRERFHGVIIGAGAY
TAEKAEDLIGKGLIDAVAFGRDYIANPDLVARLQKKAELNPQRPESFYGG
GAEGYTDYPSLHH
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 chain3p74 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p74 A Site-Saturated Mutagenesis Study of Pentaerythritol Tetranitrate Reductase Reveals that Residues 181 and 184 Influence Ligand Binding, Stereochemistry and Reactivity.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		A23 P24 L25 T26 A58 Q100 H184 R233 A302 G323 R324 Y351
Binding residue
(residue number reindexed from 1)		A20 P21 L22 T23 A55 Q97 H181 R230 A299 G320 R321 Y348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T26 N181 H184 Y186 R233 Q241
Catalytic site (residue number reindexed from 1) T23 N178 H181 Y183 R230 Q238
Enzyme Commision number 1.6.99.1: NADPH dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3p74, PDBe:3p74, PDBj:3p74
PDBsum3p74
PubMed21374779
UniProtP71278

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