Structure of PDB 3p80 Chain A Binding Site BS03

Receptor Information

>3p80 Chain A (length=363) Species: 550 (Enterobacter cloacae)

AEKLFTPLKVGAVTAPNRVFMAPLTRLRSIEPGDIPTPLMGEYYRQRASA
GLIISEATQISAQAKGYAGAPGLHSPEQIAAWKKITAGVHAEDGRIAVQL
WHTGRISHSSIQPGGQAPVSASALNANTRTSLRDENGNAIRVDTTTPRAL
ELDEIPGIVNDFRQAVANAREAGFDLVELHSAHGYLLHQFLSPSSNQRTD
QYGGSVENRARLVLEVVDAVCNEWSADRIGIRVSPIGTFQNVDNGPNEEA
DALYLIEELAKRGIAYLHMSETDLAGGKPYSEAFRQKVRERFHGVIIGAG
AYTAEKAEDLIGKGLIDAVAFGRDYIANPDLVARLQKKAELNPQRPESFY
GGGAEGYTDYPSL

Ligand information

• Ligand ID: P80
• InChI: InChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H/b5-4+
• InChIKey: DHTXBJQMDPODIB-SNAWJCMRSA-N
• SMILES:
  CACTVS 3.370: Oc1cccc(C=C[N+]([O-])=O)c1
  OpenEye OEToolkits 1.7.0: c1cc(cc(c1)O)C=C[N+](=O)[O-]
  ACDLabs 12.01: [O-][N+](=O)/C=C/c1cc(O)ccc1
  OpenEye OEToolkits 1.7.0: c1cc(cc(c1)O)/C=C/[N+](=O)[O-]
  CACTVS 3.370: Oc1cccc(/C=C/[N+]([O-])=O)c1
• Formula: C8 H7 N O3
• Name: 3-[(E)-2-nitroethenyl]phenol;
  (E)-1-(3'-hydroxyphenyl)-2-nitroethene
• ChEMBL: CHEMBL1615164
• ZINC: ZINC000002244055
• PDB chain: 3p80 Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3p80 A Site-Saturated Mutagenesis Study of Pentaerythritol Tetranitrate Reductase Reveals that Residues 181 and 184 Influence Ligand Binding, Stereochemistry and Reactivity.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): Y68 R142 Q241 Y351
• Binding residue (residue number reindexed from 1): Y67 R141 Q240 Y350
• Annotation score: 1

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

External links

• PDB: RCSB:3p80, PDBe:3p80, PDBj:3p80
• PDBsum: 3p80
• PubMed: 21374779
• UniProt: P71278