Structure of PDB 2y6d Chain A Binding Site BS05

Receptor Information
>2y6d 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]
GYSLFPNSPKWTSKVVTYRIVSYTRDLPHITVDRLVSKALNMWGKEIPLH
FRKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAFAPGTGLGGDAHFD
EDERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYFKLSQDD
IKGIQKLYG
Ligand information
Ligand IDTQJ
InChIInChI=1S/C19H25BrN6O4S/c20-16-5-6-19(23-13-16)24-9-11-25(12-10-24)31(29,30)14-17(26(28)15-27)3-1-4-18-21-7-2-8-22-18/h2,5-8,13,15,17,28H,1,3-4,9-12,14H2/t17-/m0/s1
InChIKeyKOKUKBSLFSEGAT-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.352ON(C=O)[C@@H](CCCc1ncccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3
CACTVS 3.352ON(C=O)[CH](CCCc1ncccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3
OpenEye OEToolkits 1.6.1c1cnc(nc1)CCCC(CS(=O)(=O)N2CCN(CC2)c3ccc(cn3)Br)N(C=O)O
OpenEye OEToolkits 1.6.1c1cnc(nc1)CCC[C@@H](CS(=O)(=O)N2CCN(CC2)c3ccc(cn3)Br)N(C=O)O
FormulaC19 H25 Br N6 O4 S
NameN-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE
ChEMBLCHEMBL1738911
DrugBank
ZINCZINC000038456860
PDB chain2y6d Chain A Residue 1271 [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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PDB2y6d The Discovery of Mmp7 Inhibitors Exploiting a Novel Selectivity Trigger.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y172 L181 A182 H183 Y215 H219 E220 H223 H229 V236 P239 T240 Y241
Binding residue
(residue number reindexed from 1)		Y74 L83 A84 H85 Y117 H121 E122 H125 H131 V138 P141 T142 Y143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=79nM
BindingDB: Ki=79nM
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:2y6d, PDBe:2y6d, PDBj:2y6d
PDBsum2y6d
PubMed21520417
UniProtP09237|MMP7_HUMAN Matrilysin (Gene Name=MMP7)

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