Structure of PDB 1bmq Chain A Binding Site BS01

Receptor Information
>1bmq Chain A (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIPRRT
GAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDST
FLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVI
IIQACRGDSPGVVWFKD
Ligand information
Ligand IDMNO
InChIInChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1
InChIKeyIGFYXXJBAZZOHF-FUDKSRODSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2
ACDLabs 10.04O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(=O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3
CACTVS 3.341CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2
CACTVS 3.341CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH]3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O
FormulaC26 H32 N4 O7 S
Name(3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE
ChEMBL
DrugBank
ZINCZINC000003870388
PDB chain1bmq Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bmq Peptide based interleukin-1 beta converting enzyme (ICE) inhibitors: synthesis, structure activity relationships and crystallographic study of the ICE-inhibitor complex.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R179 H237 C285
Binding residue
(residue number reindexed from 1)		R49 H107 C155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.42,IC50=38nM
Enzymatic activity
Catalytic site (original residue number in PDB) P177 R178 H237 G238 C285 R286
Catalytic site (residue number reindexed from 1) P47 R48 H107 G108 C155 R156
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1bmq, PDBe:1bmq, PDBj:1bmq
PDBsum1bmq
PubMed9987822
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

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