Structure of PDB 3p67 Chain A Binding Site BS01

Receptor Information
>3p67 Chain A (length=362) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLFTPLKVGAVTAPNRVFMAPLSRLRSIEPGDIPTPLMGEYYRQRASAG
LIISEATQISAQAKGYAGAPGLHSPEQIAAWKKITAGVHAEDGRIAVQLW
HTGRISHSSIQPGGQAPVSASALNANTRTSLRDENGNAIRVDTTTPRALE
LDEIPGIVNDFRQAVANAREAGFDLVELHSAHGYLLHQFLSPSSNQRTDQ
YGGSVENRARLVLEVVDAVCNEWSADRIGIRVSPIGTFQNVDNGPNEEAD
ALYLIEELAKRGIAYLHMSETDLAGGKPYSEAFRQKVRERFHGVIIGAGA
YTAEKAEDLIGKGLIDAVAFGRDYIANPDLVARLQKKAELNPQRPESFYG
GGAEGYTDYPSL
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 chain3p67 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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PDB3p67 Focused Directed Evolution of Pentaerythritol Tetranitrate Reductase by Using Automated Anaerobic Kinetic Screening of Site-Saturated Libraries
Resolution1.5 Å
Binding residue
(original residue number in PDB)		P24 L25 S26 A58 Q100 H181 H184 R233 L275 A302 G323 R324 Y351
Binding residue
(residue number reindexed from 1)		P22 L23 S24 A56 Q98 H179 H182 R231 L273 A300 G321 R322 Y349
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S26 H181 H184 Y186 R233 Q241
Catalytic site (residue number reindexed from 1) S24 H179 H182 Y184 R231 Q239
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:3p67, PDBe:3p67, PDBj:3p67
PDBsum3p67
PubMed21064170
UniProtP71278

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