Structure of PDB 5czm Chain A Binding Site BS06

Receptor Information
>5czm 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
THSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYAYVDINTFRLSADD
IRGIQSLYG
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 chain5czm Chain A Residue 306 [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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PDB5czm Zinc-Metalloproteinase Inhibitors: Evaluation of the Complex Role Played by the Zinc-Binding Group on Potency and Selectivity.
Resolution1.303 Å
Binding residue
(original residue number in PDB)		H172 G179 I180 L181 A182 H183 T215 H218 E219 H222 H228 K233 A234 V235 F237 T239 Y240 V243 F248
Binding residue
(residue number reindexed from 1)		H68 G75 I76 L77 A78 H79 T111 H114 E115 H118 H124 K129 A130 V131 F133 T135 Y136 V139 F144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.32,Kd=4.8nM
BindingDB: Ki=0.260000nM
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5czm, PDBe:5czm, PDBj:5czm
PDBsum5czm
PubMed27996256
UniProtP39900|MMP12_HUMAN Macrophage metalloelastase (Gene Name=MMP12)

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