Structure of PDB 3lir Chain A Binding Site BS06

Receptor Information
>3lir 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 IDEEC
InChIInChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
InChIKeyLIIRZRQVACDFBI-HOTGVXAUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
ACDLabs 12.01O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)CCC(=O)O
CACTVS 3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1onc(c1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
FormulaC22 H26 N4 O8
NameN-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamyl-amide
ChEMBLCHEMBL1232489
DrugBank
ZINCZINC000058660930
PDB chain3lir Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lir Insights from selective non-phosphinic inhibitors of MMP-12 tailored to fit with an S1' loop canonical conformation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G178 G179 L181 T215 H218 V235 F237 P238 T239 Y240
Binding residue
(residue number reindexed from 1)		G74 G75 L77 T111 H114 V131 F133 P134 T135 Y136
Annotation score1
Binding affinityMOAD: Ki=119nM
PDBbind-CN: -logKd/Ki=6.92,Ki=119nM
BindingDB: Ki=119nM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3lir, PDBe:3lir, PDBj:3lir
PDBsum3lir
PubMed20817735
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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