Structure of PDB 5l79 Chain A Binding Site BS07

Receptor Information
>5l79 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 ID6PJ
InChIInChI=1S/C50H65N3O16S4/c1-7-24-67-26-28-69-29-27-68-25-14-22-51-46(54)17-12-13-23-53-41-21-19-37-39(31-35(71(58,59)60)33-43(37)73(64,65)66)48(41)50(5,6)45(53)16-11-9-10-15-44-49(3,4)47-38-30-34(70(55,56)57)32-42(72(61,62)63)36(38)18-20-40(47)52(44)8-2/h9,11,15-16,18-21,30-33H,7-8,10,12-14,17,22-29H2,1-6H3,(H,51,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b11-9-,44-15+,45-16-
InChIKeyZUDVNXAIDCSDCG-HWRGAIJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(cc(cc3[S](O)(=O)=O)[S](O)(=O)=O)c2C(C)(C)C\1=C/C=C\C\C=C4\N(CC)c5ccc6c(cc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c5C4(C)C
OpenEye OEToolkits 2.0.5CCCOCCOCCOCCCNC(=O)CCCCN1c2ccc3c(c2C(C1=CC=CCC=C4C(c5c(ccc6c5cc(cc6S(=O)(=O)O)S(=O)(=O)O)N4CC)(C)C)(C)C)cc(cc3S(=O)(=O)O)S(=O)(=O)O
OpenEye OEToolkits 2.0.5CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(c2C(/C1=C/C=C\C/C=C/4\C(c5c(ccc6c5cc(cc6S(=O)(=O)O)S(=O)(=O)O)N4CC)(C)C)(C)C)cc(cc3S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.385CCCOCCOCCOCCCNC(=O)CCCCN1c2ccc3c(cc(cc3[S](O)(=O)=O)[S](O)(=O)=O)c2C(C)(C)C1=CC=CCC=C4N(CC)c5ccc6c(cc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c5C4(C)C
FormulaC50 H65 N3 O16 S4
NameCY5.5-PEG2
ChEMBL
DrugBank
ZINC
PDB chain5l79 Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l79 Synthesis and in Vitro and in Vivo Evaluation of MMP-12 Selective Optical Probes.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		K233 Y240 R249 S251 A252
Binding residue
(residue number reindexed from 1)		K129 Y136 R145 S147 A148
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5l79, PDBe:5l79, PDBj:5l79
PDBsum5l79
PubMed27564088
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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