Structure of PDB 2y6c Chain A Binding Site BS05

Receptor Information
>2y6c Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYSLFPNSPKWTSKVVTYRIVSYTRDLPHITVDRLVSKALNMWGKEIPLH
FRKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAFAPGTGLGGDAHFD
EDERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYPQNFKLS
QDDIKGIQKLY
Ligand information
Ligand IDTQI
InChIInChI=1S/C18H14ClF3N2O4S/c19-14-6-5-11(8-13(14)18(20,21)22)29(27,28)24-16(17(25)26)7-10-9-23-15-4-2-1-3-12(10)15/h1-6,8-9,16,23-24H,7H2,(H,25,26)/t16-/m0/s1
InChIKeyYOZOZANENKPWEP-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)c3ccc(c(c3)C(F)(F)F)Cl
CACTVS 3.352OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F
CACTVS 3.352OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NS(=O)(=O)c3ccc(c(c3)C(F)(F)F)Cl
FormulaC18 H14 Cl F3 N2 O4 S
NameN-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYPTOPHAN
ChEMBLCHEMBL1738910
DrugBank
ZINCZINC000002646182
PDB chain2y6c Chain A Residue 1269 [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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PDB2y6c The Discovery of Mmp7 Inhibitors Exploiting a Novel Selectivity Trigger.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L181 A182 H183 A184 A216 H219 E220 H223 H229 P239
Binding residue
(residue number reindexed from 1)		L83 A84 H85 A86 A118 H121 E122 H125 H131 P141
Annotation score1
Binding affinityMOAD: ic50=0.0001M
PDBbind-CN: -logKd/Ki=5.00,IC50=10uM
BindingDB: Ki=10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H219 E220 H223 H229
Catalytic site (residue number reindexed from 1) H121 E122 H125 H131
Enzyme Commision number 3.4.24.23: matrilysin.
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:2y6c, PDBe:2y6c, PDBj:2y6c
PDBsum2y6c
PubMed21520417
UniProtP09237|MMP7_HUMAN Matrilysin (Gene Name=MMP7)

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