Structure of PDB 3f18 Chain A Binding Site BS06

Receptor Information
>3f18 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 IDHS5
InChIInChI=1S/C10H11FN2O5S/c11-8-1-3-9(4-2-8)19(17,18)13(5-6-14)7-10(15)12-16/h1-4,14H,5-7H2
InChIKeyXNNFYDODDRKLAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1F)S(=O)(=O)N(CCO)CC(=O)N=O
CACTVS 3.341OCCN(CC(=O)N=O)[S](=O)(=O)c1ccc(F)cc1
ACDLabs 10.04O=S(=O)(c1ccc(F)cc1)N(CC(=O)N=O)CCO
FormulaC10 H11 F N2 O5 S
Name2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide;
4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000039715707
PDB chain3f18 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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PDB3f18 Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 H218 E219 H222 H228 P238 Y240
Binding residue
(residue number reindexed from 1)		I75 L76 A77 H113 E114 H117 H123 P133 Y135
Annotation score1
Binding affinityMOAD: Kd=39.5nM
PDBbind-CN: -logKd/Ki=7.40,Kd=39.5nM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3f18, PDBe:3f18, PDBj:3f18
PDBsum3f18
PubMed17269766
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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