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Receptor Information

>3n2u 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 ID

D3X

InChI

InChI=1S/C17H26N2O11S/c1-28-10-2-4-11(5-3-10)31(26,27)19(8-13(21)18-25)6-7-29-17-16(24)15(23)14(22)12(9-20)30-17/h2-5,12,14-17,20,22-25H,6-9H2,1H3,(H,18,21)/t12-,14-,15+,16-,17-/m1/s1

InChIKey

RBZQWZODGBMNHX-USACIQFYSA-N

SMILES

Software	SMILES
CACTVS 3.370	COc1ccc(cc1)[S](=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO
CACTVS 3.370	COc1ccc(cc1)[S](=O)(=O)N(CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)CC(=O)NO
OpenEye OEToolkits 1.7.0	COc1ccc(cc1)S(=O)(=O)N(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(=O)NO
OpenEye OEToolkits 1.7.0	COc1ccc(cc1)S(=O)(=O)N(CCOC2C(C(C(C(O2)CO)O)O)O)CC(=O)NO
ACDLabs 12.01	O=S(=O)(c1ccc(OC)cc1)N(CCOC2OC(C(O)C(O)C2O)CO)CC(=O)NO

Formula

C17 H26 N2 O11 S

Name

N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide

PDB chain

3n2u 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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Structure summary

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PDB	3n2u Structure-based approach to nanomolar, water soluble matrix metalloproteinases inhibitors (MMPIs).
Resolution	1.81 Å
Binding residue (original residue number in PDB)	I180 L181 A182 H218 E219 H222 H228 Y240
Binding residue (residue number reindexed from 1)	I75 L76 A77 H113 E114 H117 H123 Y135
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.84,Ki=14.3nM BindingDB: Ki=14nM

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.

	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

PDB	RCSB:3n2u, PDBe:3n2u, PDBj:3n2u
PDBsum	3n2u
PubMed	20965620
UniProt	P39900\|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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Structure of PDB 3n2u Chain A Binding Site BS06