Structure of PDB 6ela Chain A Binding Site BS06

Receptor Information
>6ela Chain A (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGM
ADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTH
SGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYAYVDINTFRLSADDIR
GIQSLYG
Ligand information
Ligand IDB9Z
InChIInChI=1S/C24H22O5S/c1-29-18-10-6-16(7-11-18)17-8-12-19(13-9-17)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
InChIKeyKSEPBMMZVPGILK-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O)C(O)=O)cc2
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2ccc(cc2)Sc3ccccc3C(CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2ccc(cc2)Sc3ccccc3[C@H](CCC(=O)O)C(=O)O
CACTVS 3.385COc1ccc(cc1)c2ccc(Sc3ccccc3[C@H](CCC(O)=O)C(O)=O)cc2
FormulaC24 H22 O5 S
Name(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain6ela Chain A Residue 306 [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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PDB6ela Development of Thioaryl-Based Matrix Metalloproteinase-12 Inhibitors with Alternative Zinc-Binding Groups: Synthesis, Potentiometric, NMR, and Crystallographic Studies.
Resolution1.485 Å
Binding residue
(original residue number in PDB)		G179 A182 H218 E219 H222 H228 V235 F237 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		G73 A76 H112 E113 H116 H122 V129 F131 P132 T133 Y134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.59,IC50=26nM
BindingDB: IC50=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H112 E113 H116 H122
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
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Cellular Component
External links
PDB RCSB:6ela, PDBe:6ela, PDBj:6ela
PDBsum6ela
PubMed29727184
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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