Structure of PDB 1bmq Chain B Binding Site BS01

Receptor Information
>1bmq Chain B (length=88) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDV
EEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH
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)		S339 W340 R341 R383
Binding residue
(residue number reindexed from 1)		S23 W24 R25 R67
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.42,IC50=38nM
Enzymatic activity
Catalytic site (original residue number in PDB) E390
Catalytic site (residue number reindexed from 1) E74
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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