Structure of PDB 3f17 Chain A Binding Site BS06

Receptor Information
>3f17 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 IDHS4
InChIInChI=1S/C14H14N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,16,17)
InChIKeyNKGRTRASISLCCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=NC(=O)CNS(=O)(=O)c2ccc(c1ccccc1)cc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCC(=O)NO
CACTVS 3.385ONC(=O)CN[S](=O)(=O)c1ccc(cc1)c2ccccc2
FormulaC14 H14 N2 O4 S
NameN-oxidanyl-2-[(4-phenylphenyl)sulfonylamino]ethanamide
ChEMBLCHEMBL550148
DrugBank
ZINC
PDB chain3f17 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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PDB3f17 Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		I180 A182 L214 T215 H218 E219 H222 H228 V235 P238 Y240
Binding residue
(residue number reindexed from 1)		I75 A77 L109 T110 H113 E114 H117 H123 V130 P133 Y135
Annotation score1
Binding affinityMOAD: Kd=2.36nM
PDBbind-CN: -logKd/Ki=8.63,Kd=2.36nM
BindingDB: Ki=2.0nM
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:3f17, PDBe:3f17, PDBj:3f17
PDBsum3f17
PubMed17269766
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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