Structure of PDB 1shj Chain B Binding Site BS01

Receptor Information

>1shj Chain B (length=209) Species: 9606 (Homo sapiens)

VPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSL
GFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKD
GVTPIKDLTAHFRGARCKTLLEKPKLFFIQACRGPRYKIPVEADFLFAYS
TVPGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESKQIPCVVSM
LTKELYFSQ

Ligand information

• Ligand ID: NXN
• InChI: InChI=1S/C10H11Cl2NO2S/c11-7-1-2-9(8(12)5-7)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)
• InChIKey: ZKLFUOFLXGWIIY-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: SCCNC(=O)COc1ccc(Cl)cc1Cl
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1Cl)Cl)OCC(=O)NCCS
  ACDLabs 10.04: Clc1cc(Cl)ccc1OCC(=O)NCCS
• Formula: C10 H11 Cl2 N O2 S
• Name: 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE;
  DICA
• ZINC: ZINC000005889266
• PDB chain: 1shj Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1shj Discovery of an allosteric site in the caspases
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): I159 Y211 I213 P214 F221 Y223 C290 V292
• Binding residue (residue number reindexed from 1): I105 Y137 I139 P140 F147 Y149 C196 V198
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G85 V86 H144 G145 C186
• Catalytic site (residue number reindexed from 1): G31 V32 H90 G91 C132
• Enzyme Commision number: 3.4.22.60: caspase-7.

Gene Ontology

Molecular Function

• GO:0004197 cysteine-type endopeptidase activity
• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1shj, PDBe:1shj, PDBj:1shj
• PDBsum: 1shj
• PubMed: 15314233
• UniProt: P55210|CASP7_HUMAN Caspase-7 (Gene Name=CASP7)