Structure of PDB 3lka Chain A Binding Site BS06

Receptor Information
>3lka 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 IDM4S
InChIInChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyMSFQEZBRFPAFEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc(cc1)S(=O)(=O)N
CACTVS 3.352COc1ccc(cc1)[S](N)(=O)=O
FormulaC7 H9 N O3 S
Name4-methoxybenzenesulfonamide
ChEMBLCHEMBL176402
DrugBank
ZINCZINC000000270975
PDB chain3lka 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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PDB3lka Entropic contribution to the linking coefficient in fragment based drug design: a case study.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T215 H218 E219 P238 Y240
Binding residue
(residue number reindexed from 1)		T110 H113 E114 P133 Y135
Annotation score1
Binding affinityMOAD: Kd=1.5mM
PDBbind-CN: -logKd/Ki=2.82,Kd=1.5mM
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:3lka, PDBe:3lka, PDBj:3lka
PDBsum3lka
PubMed20415416
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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