Structure of PDB 5mmv Chain B Binding Site BS01

Receptor Information
>5mmv Chain B (length=87) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDVE
EIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH
Ligand information
Ligand IDWE0
InChIInChI=1S/C28H35N3O7/c1-16(2)23(30-25(35)19-8-7-17-5-3-4-6-18(17)13-19)27(37)31-21-9-11-28(38,12-10-21)24(31)26(36)29-20(15-32)14-22(33)34/h3-8,13,16,20-21,23-24,32,38H,9-12,14-15H2,1-2H3,(H,29,36)(H,30,35)(H,33,34)/t20-,21-,23-,24+,28-/m0/s1
InChIKeyUFOBHSQYOCPSRI-ACWQFCSSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)N1C2CCC(C1C(=O)NC(CC(=O)O)CO)(CC2)O)NC(=O)c3ccc4ccccc4c3
CACTVS 3.385CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[C@H]3C(=O)N[C@H](CO)CC(O)=O
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)N1[C@@H](C2(CCC1CC2)O)C(=O)N[C@@H](CC(=O)O)CO)NC(=O)c3ccc4ccccc4c3
CACTVS 3.385CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3C4CCC(O)(CC4)[CH]3C(=O)N[CH](CO)CC(O)=O
FormulaC28 H35 N3 O7
Name(3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5mmv Chain A Residue 301 [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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PDB5mmv Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V338 S339 W340 R341 H342 R383
Binding residue
(residue number reindexed from 1)		V21 S22 W23 R24 H25 R66
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E390
Catalytic site (residue number reindexed from 1) E73
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:5mmv, PDBe:5mmv, PDBj:5mmv
PDBsum5mmv
PubMed
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

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