Structure of PDB 5l7f Chain B Binding Site BS02

Receptor Information
>5l7f Chain B (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 A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		P232 K233 T247 F248 R249 S251 A252
Binding residue
(residue number reindexed from 1)		P127 K128 T142 F143 R144 S146 A147
Annotation score1
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:5l7f, PDBe:5l7f, PDBj:5l7f
PDBsum5l7f
PubMed27564088
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

[Back to BioLiP]