Structure of PDB 1rwn Chain A Binding Site BS01

Receptor Information
>1rwn 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 ID4QB
InChIInChI=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
InChIKeyLFXGHNVCJJFHJJ-NQIIRXRSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O
CACTVS 3.341CC[CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[CH](CC(O)=O)C=O
OpenEye OEToolkits 1.5.0CCC(CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)C(=O)NC(CC(=O)O)C=O
OpenEye OEToolkits 1.5.0CC[C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)C(=O)N[C@@H](CC(=O)O)C=O
ACDLabs 10.04O=C(O)CC(C=O)NC(=O)C(CC)CCCCNC(=O)c1ccc(cc1)Nc2nc3ccccc3nc2
FormulaC27 H31 N5 O5
Name3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
ChEMBL
DrugBank
ZINCZINC000016051411
PDB chain1rwn 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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PDB1rwn Structural analysis of caspase-1 inhibitors derived from Tethering.
Resolution2.0 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:1rwn, PDBe:1rwn, PDBj:1rwn
PDBsum1rwn
PubMed16511067
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

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