Structure of PDB 4guy Chain A Binding Site BS06

Receptor Information
>4guy 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 IDKLJ
InChIInChI=1S/C11H16N2O5S/c1-18-10-4-2-9(3-5-10)6-7-19(16,17)12-8-11(14)13-15/h2-5,12,15H,6-8H2,1H3,(H,13,14)
InChIKeyLMKSZZKXCRCXFM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc(cc1)CCS(=O)(=O)NCC(=O)NO
CACTVS 3.370COc1ccc(CC[S](=O)(=O)NCC(=O)NO)cc1
ACDLabs 12.01O=C(NO)CNS(=O)(=O)CCc1ccc(OC)cc1
FormulaC11 H16 N2 O5 S
NameN-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide
ChEMBLCHEMBL2385482
DrugBank
ZINCZINC000095921326
PDB chain4guy 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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PDB4guy Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L181 A182 H218 E219 H222 H228 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		L76 A77 H113 E114 H117 H123 P133 T134 Y135
Annotation score1
Binding affinityBindingDB: Ki=10.0nM
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:4guy, PDBe:4guy, PDBj:4guy
PDBsum4guy
PubMed
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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