Structure of PDB 4k7o Chain C Binding Site BS02

Receptor Information

>4k7o Chain C (length=160) Species: 9606 (Homo sapiens)

PIKVGDAIPAVEVFEGEPGNKVNLAELFKGKKGVLFGVPGAFTPGCSKTH
LPGFVEQAEALKAKGVQVVACLSVNDAFVTGEWGRAHKAEGKVRLLADPT
GAFGKETDLLLDDSLVSIFGNRRLKRFSMVVQDGIVKALNVEPDGTGLTC
SLAPNIISQL

Ligand information

• Ligand ID: EKZ
• InChI: InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
• InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: CC(C)(C)c1ccc(O)c(O)c1
  ACDLabs 12.01: Oc1ccc(cc1O)C(C)(C)C
  OpenEye OEToolkits 1.7.6: CC(C)(C)c1ccc(c(c1)O)O
• Formula: C10 H14 O2
• Name: 4-tert-butylbenzene-1,2-diol;
  4-tert-Butylcatechol (CAS 98-29-3)
• ChEMBL: CHEMBL220845
• ZINC: ZINC000000388150
• PDB chain: 4k7o Chain C Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4k7o Comparing Binding Modes of Analogous Fragments Using NMR in Fragment-Based Drug Design: Application to PRDX5
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): T44 P45 G46
• Binding residue (residue number reindexed from 1): T43 P44 G45
• Annotation score: 1
• Binding affinity: MOAD: Kd=50uM

Enzymatic activity

• Enzyme Commision number: 1.11.1.24: thioredoxin-dependent peroxiredoxin.

Gene Ontology

Molecular Function

• GO:0008379 thioredoxin peroxidase activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0034599 cellular response to oxidative stress

External links

• PDB: RCSB:4k7o, PDBe:4k7o, PDBj:4k7o
• PDBsum: 4k7o
• PubMed: 25025339
• UniProt: P30044|PRDX5_HUMAN Peroxiredoxin-5, mitochondrial (Gene Name=PRDX5)