Structure of PDB 3n2v Chain A Binding Site BS06

Receptor Information
>3n2v 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 IDJT5
InChIInChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
InChIKeyQQDWEVONJRXVDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO)CC(=O)NO
ACDLabs 10.04O=C(NO)CN(CCO)S(=O)(=O)c2ccc(c1ccccc1)cc2
FormulaC16 H18 N2 O5 S
NameN~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide
ChEMBLCHEMBL1233772
DrugBankDB08029
ZINCZINC000053683340
PDB chain3n2v Chain A Residue 0 [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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PDB3n2v Structure-based approach to nanomolar, water soluble matrix metalloproteinases inhibitors (MMPIs).
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 L214 T215 H218 E219 H222 H228 V235 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		I75 L76 A77 L109 T110 H113 E114 H117 H123 V130 P133 T134 Y135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.51,Ki=31nM
BindingDB: Ki=31nM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3n2v, PDBe:3n2v, PDBj:3n2v
PDBsum3n2v
PubMed20965620
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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