Structure of PDB 2vcs Chain A Binding Site BS02

Receptor Information

>2vcs Chain A (length=249) Species: 3847 (Glycine max)

GKSYPTVSADYQKAVEKAKKKLRGFIAEKRCAPLMLRLAWASAGTFDKGT
KTGGPFGTIKHPAELAHSANNGLDIAVRLLEPLKAEFPILSYADFYQLAG
VVAVEVTGGPEVPFHPGREDKPEPPPEGRLPDATKGSDHLRDVFGKAMGL
TDQDIVALSGGHTIGAAHKERSGFEGPWTSNPLIFDNSYFTELLSGEKEG
LLQLPSDKALLSDPVFRPLVDKYAADEDAFFADYAEAHQKLSELGFADA

Ligand information

• Ligand ID: ISZ
• InChI: InChI=1S/C6H5N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4,7H/b9-7+
• InChIKey: QFLYISKABRUWCS-VQHVLOKHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: [H]/N=N/C(=O)c1ccncc1
  ACDLabs 10.04: O=C(N=[N@H])c1ccncc1
  CACTVS 3.341: N=NC(=O)c1ccncc1
  OpenEye OEToolkits 1.5.0: [H]N=NC(=O)c1ccncc1
• Formula: C6 H5 N3 O
• Name: 4-(DIAZENYLCARBONYL)PYRIDINE;
  ISONIAZID;
  TUBAZID;
  RIMITSID;
  ISONICOTINYLHYDRAZINE;
  LANIZID;
  NYDRAZID
• PDB chain: 2vcs Chain A Residue 1252

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2vcs The Tuberculosis Prodrug Isoniazid Bound to Activating Peroxidases.
• Resolution: 1.68 Å
• Binding residue (original residue number in PDB): R38 W41 A70
• Binding residue (residue number reindexed from 1): R37 W40 A69
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R38 A42 H163 W179 D208
• Catalytic site (residue number reindexed from 1): R37 A41 H162 W178 D207
• Enzyme Commision number: 1.11.1.11: L-ascorbate peroxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0016688 L-ascorbate peroxidase activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006979 response to oxidative stress
• GO:0034599 cellular response to oxidative stress
• GO:0098869 cellular oxidant detoxification

External links

• PDB: RCSB:2vcs, PDBe:2vcs, PDBj:2vcs
• PDBsum: 2vcs
• PubMed: 18056997
• UniProt: Q43758