Structure of PDB 1rwp Chain B Binding Site BS01

Receptor Information

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

AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDV
EEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH

Ligand information

• Ligand ID: HQC
• InChI: InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
• InChIKey: QXMPYGCWDMKRMF-IRXDYDNUSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c2nc3c(cc2)cccc3O
  OpenEye OEToolkits 1.5.0: c1cc2ccc(nc2c(c1)O)C(=O)NCCCC[C@@H](c3cccs3)C(=O)N[C@@H](CC(=O)O)C=O
  OpenEye OEToolkits 1.5.0: c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c3cccs3)C(=O)NC(CC(=O)O)C=O
  CACTVS 3.341: OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
  CACTVS 3.341: OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
• Formula: C24 H25 N3 O6 S
• Name: 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
• DrugBank: DB07916
• ZINC: ZINC000016051414
• PDB chain: 1rwp Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1rwp Structural analysis of caspase-1 inhibitors derived from Tethering.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): S339 W340 R341 H342 P343 R383
• Binding residue (residue number reindexed from 1): S23 W24 R25 H26 P27 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:1rwp, PDBe:1rwp, PDBj:1rwp
• PDBsum: 1rwp
• PubMed: 16511067
• UniProt: P29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)