Structure of PDB 1shl Chain A Binding Site BS01

Receptor Information

>1shl Chain A (length=198) Species: 9606 (Homo sapiens)

TYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGF
DVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGV
TPIKDLTAHFRGDRCKTLLEKPKLFFIQACIPVEADFLFAYSTVRGSWFV
QALCSILEEHGKDLEIMQILTRVNDRVARHFQIPCVVSMLTKELYFSQ

Ligand information

• Ligand ID: FXN
• InChI: InChI=1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)
• InChIKey: JFUIHGAGFMFNRD-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Fc1cc2c(cc1)nc(c2)C(=O)NCCS
  OpenEye OEToolkits 1.5.0: c1cc2c(cc1F)cc([nH]2)C(=O)NCCS
  CACTVS 3.341: Fc1ccc2[nH]c(cc2c1)C(=O)NCCS
• Formula: C11 H11 F N2 O S
• Name: 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL)-AMIDE;
  FICA
• DrugBank: DB03384
• ZINC: ZINC000005889384
• PDB chain: 1shl Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1shl Discovery of an allosteric site in the caspases
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): F221 Y223 V292
• Binding residue (residue number reindexed from 1): F139 Y141 V187
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G85 V86 H144 G145 C186
• Catalytic site (residue number reindexed from 1): G29 V30 H88 G89 C130
• 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:1shl, PDBe:1shl, PDBj:1shl
• PDBsum: 1shl
• PubMed: 15314233
• UniProt: P55210|CASP7_HUMAN Caspase-7 (Gene Name=CASP7)