Structure of PDB 6ekn Chain A Binding Site BS06

Receptor Information
>6ekn Chain A (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINT
GMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWT
THSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADD
IRGIQSLYG
Ligand information
Ligand IDB9N
InChIInChI=1S/C24H22O7S/c1-31-18-10-6-16(7-11-18)17-8-12-19(13-9-17)32(29,30)22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyQMSIXYWYTRVTIW-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3C(CCC(=O)O)C(=O)O
CACTVS 3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3[C@H](CCC(=O)O)C(=O)O
CACTVS 3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[C@H](CCC(O)=O)C(O)=O
FormulaC24 H22 O7 S
Name(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain6ekn Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ekn Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 H183 H218 E219 H222 H228 V235 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		I76 L77 A78 H79 H114 E115 H118 H124 V131 P134 T135 Y136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.29,IC50=510nM
BindingDB: IC50=510nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H114 E115 H118 H124
Enzyme Commision number 3.4.24.65: macrophage elastase.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ekn, PDBe:6ekn, PDBj:6ekn
PDBsum6ekn
PubMed29727184
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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