Structure of PDB 1rwn Chain B Binding Site BS01

Receptor Information

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

AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDV
EEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH

Ligand information

• Ligand ID: 4QB
• InChI: InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1
• InChIKey: LFXGHNVCJJFHJJ-NQIIRXRSSA-N
• SMILES:
  CACTVS 3.341: CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O
  CACTVS 3.341: CC[CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[CH](CC(O)=O)C=O
  OpenEye OEToolkits 1.5.0: CCC(CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)C(=O)NC(CC(=O)O)C=O
  OpenEye OEToolkits 1.5.0: CC[C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)C(=O)N[C@@H](CC(=O)O)C=O
  ACDLabs 10.04: O=C(O)CC(C=O)NC(=O)C(CC)CCCCNC(=O)c1ccc(cc1)Nc2nc3ccccc3nc2
• Formula: C27 H31 N5 O5
• Name: 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
• ZINC: ZINC000016051411
• PDB chain: 1rwn Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1rwn Structural analysis of caspase-1 inhibitors derived from Tethering.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): V338 S339 W340 R341 H342 M345 G346 R383
• Binding residue (residue number reindexed from 1): V22 S23 W24 R25 H26 M29 G30 R67
• 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:1rwn, PDBe:1rwn, PDBj:1rwn
• PDBsum: 1rwn
• PubMed: 16511067
• UniProt: P29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)