Structure of PDB 5l7f Chain A Binding Site BS07

Receptor Information
>5l7f 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
HSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYAYVDINTFRLSADDI
RGIQSLYG
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 chain5l7f Chain B Residue 301 [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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PDB5l7f Synthesis and in Vitro and in Vivo Evaluation of MMP-12 Selective Optical Probes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K233 Y242 V243 R249 S251 A252
Binding residue
(residue number reindexed from 1)		K128 Y137 V138 R144 S146 A147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,Ki=0.90nM
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5l7f, PDBe:5l7f, PDBj:5l7f
PDBsum5l7f
PubMed27564088
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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