Structure of PDB 1rwx Chain B Binding Site BS01

Receptor Information
>1rwx Chain B (length=88) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDV
EEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH
Ligand information
Ligand IDYBH
InChIInChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1
InChIKeyDJLHSAXTGGXZPX-UNMCSNQZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCCC(c4cccs4)C(=O)NC(CC(=O)O)C=O
CACTVS 3.341OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c4sccc4)C=O
CACTVS 3.341OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c4sccc4)C=O
ACDLabs 10.04O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)cc4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCC[C@@H](c4cccs4)C(=O)N[C@@H](CC(=O)O)C=O
FormulaC29 H28 N4 O6 S
Name4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
ChEMBL
DrugBank
ZINCZINC000016051416
PDB chain1rwx Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1rwx Tethering identifies fragment that yields potent inhibitors of human caspase-1.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S339 R341 H342 R352 D381 R383
Binding residue
(residue number reindexed from 1)		S23 R25 H26 R36 D65 R67
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.37,Ki=43nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rwx, PDBe:1rwx, PDBj:1rwx
PDBsum1rwx
PubMed16274992
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

[Back to BioLiP]