Structure of PDB 3p80 Chain A Binding Site BS02

Receptor Information
>3p80 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]
AEKLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRASA
GLIISEATQISAQAKGYAGAPGLHSPEQIAAWKKITAGVHAEDGRIAVQL
WHTGRISHSSIQPGGQAPVSASALNANTRTSLRDENGNAIRVDTTTPRAL
ELDEIPGIVNDFRQAVANAREAGFDLVELHSAHGYLLHQFLSPSSNQRTD
QYGGSVENRARLVLEVVDAVCNEWSADRIGIRVSPIGTFQNVDNGPNEEA
DALYLIEELAKRGIAYLHMSETDLAGGKPYSEAFRQKVRERFHGVIIGAG
AYTAEKAEDLIGKGLIDAVAFGRDYIANPDLVARLQKKAELNPQRPESFY
GGGAEGYTDYPSL
Ligand information
Ligand IDP80
InChIInChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H/b5-4+
InChIKeyDHTXBJQMDPODIB-SNAWJCMRSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1cccc(C=C[N+]([O-])=O)c1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)C=C[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)/C=C/c1cc(O)ccc1
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)/C=C/[N+](=O)[O-]
CACTVS 3.370Oc1cccc(/C=C/[N+]([O-])=O)c1
FormulaC8 H7 N O3
Name3-[(E)-2-nitroethenyl]phenol;
(E)-1-(3'-hydroxyphenyl)-2-nitroethene
ChEMBLCHEMBL1615164
DrugBank
ZINCZINC000002244055
PDB chain3p80 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3p80 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)		T26 H181 H184 Y186 L275 Y351
Binding residue
(residue number reindexed from 1)		T25 H180 H183 Y185 L274 Y350
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T26 H181 H184 Y186 R233 Q241
Catalytic site (residue number reindexed from 1) T25 H180 H183 Y185 R232 Q240
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:3p80, PDBe:3p80, PDBj:3p80
PDBsum3p80
PubMed21374779
UniProtP71278

[Back to BioLiP]