Structure of PDB 3ns7 Chain A Binding Site BS01

Receptor Information
>3ns7 Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIPRRTGAEVD
ITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDSTFLVFM
SHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQAC
RGDSPGVVWFKD
Ligand information
Ligand ID3NS
InChIInChI=1S/C21H30N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,13,15-16,26H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1
InChIKeyLAXUUUDZAVTGRW-HOTGVXAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1nc2ccccc2n1CCNC(=O)CC(C(C)C)C(=O)NC(CC(=O)O)CO
ACDLabs 12.01O=C(O)CC(NC(=O)C(C(C)C)CC(=O)NCCn1c2ccccc2nc1C)CO
OpenEye OEToolkits 1.7.0Cc1nc2ccccc2n1CCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)CO
CACTVS 3.370CC(C)[CH](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[CH](CO)CC(O)=O
CACTVS 3.370CC(C)[C@H](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[C@H](CO)CC(O)=O
FormulaC21 H30 N4 O5
Name(3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid
ChEMBL
DrugBank
ZINCZINC000095921169
PDB chain3ns7 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ns7 Succinic acid amides as P2-P3 replacements for inhibitors of interleukin-1beta converting enzyme (ICE or caspase 1).
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R179 S236 H237 Q283 C285
Binding residue
(residue number reindexed from 1)		R44 S101 H102 Q148 C150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.33,Ki=4.68nM
Enzymatic activity
Catalytic site (original residue number in PDB) P177 R178 H237 G238 C285 R286
Catalytic site (residue number reindexed from 1) P42 R43 H102 G103 C150 R151
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:3ns7, PDBe:3ns7, PDBj:3ns7
PDBsum3ns7
PubMed20656488
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

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