Structure of PDB 1rwv Chain B Binding Site BS01

Receptor Information

>1rwv Chain B (length=88) Species: 9606 (Homo sapiens)

AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDV
EEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH

Ligand information

• Ligand ID: 5PH
• InChI: InChI=1S/C24H28N2O9S/c1-15(27)20(14-22(29)30)26-23(31)18(16-7-3-2-4-8-16)9-5-6-12-25-36(34,35)17-10-11-21(28)19(13-17)24(32)33/h2-4,7-8,10-11,13,18,20,25,28H,5-6,9,12,14H2,1H3,(H,26,31)(H,29,30)(H,32,33)/t18-,20-/m0/s1
• InChIKey: PBZHVFMSQSBSIF-ICSRJNTNSA-N
• SMILES:
  CACTVS 3.341: CC(=O)[CH](CC(O)=O)NC(=O)[CH](CCCCN[S](=O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2
  CACTVS 3.341: CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCCN[S](=O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2
  OpenEye OEToolkits 1.5.0: CC(=O)C(CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O)c2ccccc2
  OpenEye OEToolkits 1.5.0: CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O)c2ccccc2
  ACDLabs 10.04: O=C(O)c1cc(ccc1O)S(=O)(=O)NCCCCC(c2ccccc2)C(=O)NC(C(=O)C)CC(=O)O
• Formula: C24 H28 N2 O9 S
• Name: 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
• ZINC: ZINC000016051415
• PDB chain: 1rwv Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1rwv Novel Caspase-1 Inhibitors Discovered Using Tethering(SM) with Extenders
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): S339 W340 R341 P343
• Binding residue (residue number reindexed from 1): S23 W24 R25 P27
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E390
• Catalytic site (residue number reindexed from 1): E74
• Enzyme Commision number: 3.4.22.36: caspase-1.

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:1rwv, PDBe:1rwv, PDBj:1rwv
• PDBsum: 1rwv
• UniProt: P29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)