Structure of PDB 1rww Chain A Binding Site BS01

Receptor Information
>1rww Chain A (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEE
FDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRP
EHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPS
LKDKPKVIIIQACRGDSPGVVWFKD
Ligand information
Ligand IDOQB
InChIInChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
InChIKeyGOTFAMYWTAZALY-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C[CH](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncc(n2)Nc3ccc(cc3)C(=O)NCc4ccc(cn4)C(=O)NC(CC(=O)O)C=O
CACTVS 3.341OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncc(n2)Nc3ccc(cc3)C(=O)NCc4ccc(cn4)C(=O)N[C@@H](CC(=O)O)C=O
ACDLabs 10.04O=C(O)CC(C=O)NC(=O)c1cnc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
FormulaC26 H22 N6 O5
Name4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
ChEMBLCHEMBL202160
DrugBank
ZINCZINC000028569328
PDB chain1rww 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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PDB1rww Tethering identifies fragment that yields potent inhibitors of human caspase-1.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R179 H237 Q283 C285
Binding residue
(residue number reindexed from 1)		R57 H115 Q161 C163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,Ki=5nM
BindingDB: IC50=5nM,Ki=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) P177 R178 H237 G238 C285 R286
Catalytic site (residue number reindexed from 1) P55 R56 H115 G116 C163 R164
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:1rww, PDBe:1rww, PDBj:1rww
PDBsum1rww
PubMed16274992
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

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