Structure of PDB 4b7a Chain A Binding Site BS02

Receptor Information

>4b7a Chain A (length=673) Species: 85995 (Mycothermus thermophilus)

SPLAAYEVDDSTGYLTSDVGGPIQDQTSLKAGIRGPTLLEDFMFRQKIQH
FDHERVPERAVHARGAGAHGTFTSYADWSNITAASFLNATGKQTPVFVRF
STVAGSRGSADTARDVHGFATRFYTDEGNFDIVGNNIPVFFIQDAIQFPD
LIHSVKPRPDNEIPQAATAHDSAWDFFSQQPSTMHTLFWAMSGHGIPRSY
RHMDGFGVHTFRFVKDDGSSKLIKWHFKSRQGKASLVWEEAQVLSGKNAD
FHRQDLWDAIESGNGPEWDVCVQIVDESQAQAFGFDLLDPTKIIPEEYAP
LTKLGLLKLDRNPTNYFAETEQVMFQPGHIVRGIDFTEDPLLQGRLFSYL
DTQLNRNGGPNFEQLPINMPRVPIHNNNRDGAGQMFIHRNKYPYTPNTLN
SGYPRQANQNAGRGFFTAPGRTASGALVREVSPTFNDHWSQPRLFFNSLT
PVEQQFLVNAMRFEISLVKSEEVKKNVLTQLNRVSHDVAVRVAAAIGLGA
PDADDTYYHNNKTAGVSIVGSGPLPTIKTLRVGILATTSESSALDQAAQL
RTRLEKDGLVVTVVAETLREGVDQTYSTADATGFDGVVVVDGAAALFSSP
LFPTGRPLQIFVDAYRWGKPVGVCGGKSSEVLDAADVPEDGDGVYSEESV
DMFVEEFEKGLATFRFTDRFALD

Ligand information

• Ligand ID: 3TR
• InChI: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
• InChIKey: KLSJWNVTNUYHDU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1[nH]nc(n1)N
  CACTVS 3.341: Nc1n[nH]cn1
  ACDLabs 10.04: n1c(nnc1)N
• Formula: C2 H4 N4
• Name: 3-AMINO-1,2,4-TRIAZOLE;
  AMITROLE
• ChEMBL: CHEMBL232801
• ZINC: ZINC000016889962
• PDB chain: 4b7a Chain A Residue 1698

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4b7a Probing the Active Center of Catalase-Phenol Oxidase from Scytalidium Thermophilum
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): P158 H246 I313 I314 E316
• Binding residue (residue number reindexed from 1): P138 H226 I293 I294 E296
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H82 N155 Q346
• Catalytic site (residue number reindexed from 1): H62 N135 Q326
• Enzyme Commision number: 1.11.1.6: catalase.

Gene Ontology

Molecular Function

• GO:0004096 catalase activity
• GO:0020037 heme binding

Biological Process

• GO:0006979 response to oxidative stress

External links

• PDB: RCSB:4b7a, PDBe:4b7a, PDBj:4b7a
• PDBsum: 4b7a
• UniProt: M4GGR5