Structure of PDB 3lk8 Chain A Binding Site BS06

Receptor Information
>3lk8 Chain A (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTG
MADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTT
HSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDI
RGIQSLYG
Ligand information
Ligand IDZ79
InChIInChI=1S/C9H12N2O5S/c1-16-7-2-4-8(5-3-7)17(14,15)10-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)
InChIKeyWLZISXXOYYGJNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc(cc1)[S](=O)(=O)NCC(=O)NO
OpenEye OEToolkits 1.7.0COc1ccc(cc1)S(=O)(=O)NCC(=O)NO
FormulaC9 H12 N2 O5 S
NameN-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
ChEMBLCHEMBL83508
DrugBank
ZINCZINC000010450351
PDB chain3lk8 Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lk8 Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 T215 H218 E219 H222 H228 P238 Y240
Binding residue
(residue number reindexed from 1)		I75 L76 A77 T110 H113 E114 H117 H123 P133 Y135
Annotation score1
Binding affinityMOAD: Kd=19.7nM
PDBbind-CN: -logKd/Ki=7.71,Kd=19.7nM
BindingDB: Ki=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H113 E114 H117 H123
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:3lk8, PDBe:3lk8, PDBj:3lk8
PDBsum3lk8
PubMed17269766
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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