Structure of PDB 2wqy Chain P Binding Site BS02

Receptor Information

>2wqy Chain P (length=140) Species: 9031 (Gallus gallus)

ATTAKEEMARFWEKNTKSSRPLSPHISIYKWSLPMAMSITHRGTGVALSL
GVSLFSVAALLLPEQFPHYVAVVKSLSLSPALIYSAKFALVFPLSYHTWN
GIRHLVWDMGKGFKLSQVEQSGVVVLILTLLSSAGIAAIS

Ligand information

• Ligand ID: CBE
• InChI: InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
• InChIKey: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CC1=C(SCCO1)C(=O)Nc2ccccc2
  ACDLabs 10.04: O=C(C=1SCCOC=1C)Nc2ccccc2
• Formula: C12 H13 N O2 S
• Name: 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE;
  5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID;
  CARBOXIN;
  CBX
• ChEMBL: CHEMBL1231667
• DrugBank: DB04657
• ZINC: ZINC000000043478
• PDB chain: 2wqy Chain P Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wqy 3-Nitropropionic Acid is a Suicide Inhibitor of Mitochondrial Respiration that, Upon Oxidation by Complex II, Forms a Covalent Adduct with a Catalytic Base Arginine in the Active Site of the Enzyme.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): I27 M36 S39 I40 R43
• Binding residue (residue number reindexed from 1): I26 M35 S38 I39 R42
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.3.5.1: succinate dehydrogenase.

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006099 tricarboxylic acid cycle

Cellular Component

• GO:0005739 mitochondrion
• GO:0016020 membrane

External links

• PDB: RCSB:2wqy, PDBe:2wqy, PDBj:2wqy
• PDBsum: 2wqy
• UniProt: D0VWW3