Structure of PDB 1rwo Chain A Binding Site BS01

Receptor Information
>1rwo Chain A (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFD
SIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEH
KTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLK
DKPKVIIIQACRGDSPGVVWFKD
Ligand information
Ligand IDBTH
InChIInChI=1S/C30H31N5O5S/c1-19(36)25(17-28(37)38)35-30(40)22(26-10-6-16-41-26)7-4-5-15-31-29(39)20-11-13-21(14-12-20)33-27-18-32-23-8-2-3-9-24(23)34-27/h2-3,6,8-14,16,18,22,25H,4-5,7,15,17H2,1H3,(H,31,39)(H,33,34)(H,35,40)(H,37,38)/t22-,25+/m1/s1
InChIKeyFDQYFIJPZTYCIY-RDGATRHJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4
ACDLabs 10.04O=C(O)CC(C(=O)C)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)c4cccs4
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)c4cccs4
CACTVS 3.341CC(=O)[CH](CC(O)=O)NC(=O)[CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4
FormulaC30 H31 N5 O5 S
Name4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000016051413
PDB chain1rwo 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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PDB1rwo Structural analysis of caspase-1 inhibitors derived from Tethering.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R179 H237 Q283 C285
Binding residue
(residue number reindexed from 1)		R55 H113 Q159 C161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P177 R178 H237 G238 C285 R286
Catalytic site (residue number reindexed from 1) P53 R54 H113 G114 C161 R162
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:1rwo, PDBe:1rwo, PDBj:1rwo
PDBsum1rwo
PubMed16511067
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

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