Structure of PDB 5l7f Chain A Binding Site BS08

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 IDR47
InChIInChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29H,12-15,17,19H2,(H2,38,46)(H,39,48)(H,40,47)(H,42,43)(H,44,45)(H,49,50)/t23-,28+,29+/m1/s1
InChIKeyPTUCPHGSAFOJAU-MGONOCMRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)C[C@H](CP(=O)(c4ccc(cc4)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
CACTVS 3.370NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)c2ccc(cc2)c3cc(on3)CC(CP(=O)(c4ccc(cc4)Br)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N
CACTVS 3.370NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4
FormulaC35 H35 Br Cl N4 O10 P
NameN-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine;
RXP470.1
ChEMBLCHEMBL507420
DrugBank
ZINCZINC000095540503
PDB chain5l7f Chain B Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S230 P232
Binding residue
(residue number reindexed from 1)		S125 P127
Annotation score1
Binding affinityBindingDB: Ki=0.260000nM
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
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)

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