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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 ID HS7 InChI InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2 InChIKey LBEMJFIVKDOIBO-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)S(=O)(=O)NCC(=O)N=O CACTVS 3.341 O=NC(=O)CN[S](=O)(=O)c1ccccc1 ACDLabs 10.04 O=S(=O)(NCC(=O)N=O)c1ccccc1 Formula C8 H8 N2 O4 S Name N-oxo-2-(phenylsulfonylamino)ethanamide; N-(2-nitroso-2-oxoethyl)benzenesulfonamide ChEMBL DrugBank DB07922 ZINC ZINC000039715795 PDB chain 3f1a Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 3f1a Exploring the subtleties of drug-receptor interactions: the case of matrix metalloproteinases. Resolution 1.25 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 score 1 Binding affinity MOAD: 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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