Structure of PDB 3f1a Chain A Binding Site BS06

Receptor Information
>3f1a 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 IDHS7
InChIInChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKeyLBEMJFIVKDOIBO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)NCC(=O)N=O
CACTVS 3.341O=NC(=O)CN[S](=O)(=O)c1ccccc1
ACDLabs 10.04O=S(=O)(NCC(=O)N=O)c1ccccc1
FormulaC8 H8 N2 O4 S
NameN-oxo-2-(phenylsulfonylamino)ethanamide;
N-(2-nitroso-2-oxoethyl)benzenesulfonamide
ChEMBL
DrugBankDB07922
ZINCZINC000039715795
PDB chain3f1a 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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PDB3f1a Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		L181 A182 H218 E219 H222 H228 P238 Y240
Binding residue
(residue number reindexed from 1)		L76 A77 H113 E114 H117 H123 P133 Y135
Annotation score1
Binding affinityMOAD: Kd=61.1nM
PDBbind-CN: -logKd/Ki=7.21,Kd=61.1nM
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:3f1a, PDBe:3f1a, PDBj:3f1a
PDBsum3f1a
PubMed17269766
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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