Structure of PDB 1rwx Chain A Binding Site BS01

Receptor Information
>1rwx Chain A (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPAMPTSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIIC
NEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFA
HRPEHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKN
CPSLKDKPKVIIIQACRGDSPGVVWFKD
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

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PDB1rwx Tethering identifies fragment that yields potent inhibitors of human caspase-1.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R179 H237 Q283 C285
Binding residue
(residue number reindexed from 1)		R60 H118 Q164 C166
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.37,Ki=43nM
Enzymatic activity
Catalytic site (original residue number in PDB) P177 R178 H237 G238 C285 R286
Catalytic site (residue number reindexed from 1) P58 R59 H118 G119 C166 R167
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)

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