Structure of PDB 5mmv Chain A Binding Site BS01

Receptor Information
>5mmv Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSEGNVKLCSLEEAQRIWSAEIYPIMDKSSRTRLALIICNEEFDSIPRRT
GAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDST
FLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVI
IIQACRGDSPGVVWFK
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
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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)		R179 H237 Q283 C285
Binding residue
(residue number reindexed from 1)		R49 H107 Q153 C155
Annotation score1
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:5mmv, PDBe:5mmv, PDBj:5mmv
PDBsum5mmv
PubMed
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

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