Structure of PDB 2k2g Chain A Binding Site BS03

Receptor Information
>2k2g Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFREMPGGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLK
FSKINTGMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFD
EDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTF
RLSADDIRGIQSLYG
Ligand information
Ligand IDDSV
InChIInChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyRZWYSEXQXOXWKA-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc2c1
CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc2c1
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O
ACDLabs 10.04O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C(C)C
FormulaC17 H17 N O4 S2
NameN-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
ChEMBL
DrugBankDB07683
ZINCZINC000053683149
PDB chain2k2g Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2k2g Solution structure of wild-type human matrix metalloproteinase 12 (MMP-12) in complex with a tight-binding inhibitor.
ResolutionN/A
Binding residue
(original residue number in PDB)		L181 L214 T215 H218 H222 H228 V235 M236
Binding residue
(residue number reindexed from 1)		L83 L116 T117 H120 H124 H130 V137 M138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.12,Kd=7.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H120 E121 H124 H130
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:2k2g, PDBe:2k2g, PDBj:2k2g
PDBsum2k2g
PubMed18425585
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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