Structure of PDB 3ts4 Chain A Binding Site BS06

Receptor Information
>3ts4 Chain A (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINT
GMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWT
THSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADD
IRGIQSLYG
Ligand information
Ligand IDEEG
InChIInChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23-/m0/s1
InChIKeyMMIHYNVQXYWTFM-GOTSBHOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
CACTVS 3.370NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3
ACDLabs 12.01O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)O
CACTVS 3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3
FormulaC29 H31 N3 O7 S
NameN-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide
ChEMBLCHEMBL1232492
DrugBank
ZINCZINC000058661306
PDB chain3ts4 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ts4 Simple pseudo-dipeptides with a P2' glutamate: a novel inhibitor family of matrix metalloproteases and other metzincins.
Resolution1.587 Å
Binding residue
(original residue number in PDB)		I180 L181 A182 H183 L214 H218 E219 H222 H228 K233 A234 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		I76 L77 A78 H79 L110 H114 E115 H118 H124 K129 A130 P134 T135 Y136
Annotation score1
Binding affinityMOAD: Ki=1.9nM
PDBbind-CN: -logKd/Ki=8.72,Ki=1.9nM
BindingDB: Ki=1.92nM
Enzymatic activity
Catalytic site (original residue number in PDB) H218 E219 H222 H228
Catalytic site (residue number reindexed from 1) H114 E115 H118 H124
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:3ts4, PDBe:3ts4, PDBj:3ts4
PDBsum3ts4
PubMed22689580
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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