Structure of PDB 1ros Chain A Binding Site BS06

Receptor Information
>1ros 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]
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTG
MADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTT
HSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDI
RGIQSLYGD
Ligand information
Ligand IDDEO
InChIInChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyAQYSXARQCHHHLK-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O
CACTVS 3.341CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(O)=O
ACDLabs 10.04O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC(C(=O)O)CCN4C(=O)c3ccccc3C4=O
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)O
CACTVS 3.341CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O
FormulaC28 H25 N O6
Name2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID
ChEMBL
DrugBankDB04405
ZINCZINC000000602705
PDB chain1ros Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ros Crystal structures of novel non-peptidic, non-zinc chelating inhibitors bound to MMP-12.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L181 A182 H183 A184 H218 E219 H222 H228 V235 P238 T239 Y240 K241 F248
Binding residue
(residue number reindexed from 1)		L76 A77 H78 A79 H113 E114 H117 H123 V130 P133 T134 Y135 K136 F143
Annotation score1
Binding affinityMOAD: ic50=0.0017uM
PDBbind-CN: -logKd/Ki=8.77,IC50=1.7nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ros, PDBe:1ros, PDBj:1ros
PDBsum1ros
PubMed15289103
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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