Structure of PDB 2viw Chain A Binding Site BS01

Receptor Information
>2viw Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
Ligand information
Ligand IDD56
InChIInChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
InChIKeyCKBBGCJYKCLKHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c(c3)C)OCCN)C
ACDLabs 10.04O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2OCC)N3CCCCC3
CACTVS 3.341CCOc1c(Cl)cc(cc1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3
FormulaC24 H32 Cl N3 O3
Name4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
ChEMBLCHEMBL253825
DrugBankDB07626
ZINCZINC000016052613
PDB chain2viw Chain A Residue 1246 [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]
PDB2viw Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H57 H99 D189 S190 Q192 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H46 H94 D192 S193 Q195 S198 W218 G219 G221
Annotation score1
Binding affinityMOAD: ic50=72nM
PDBbind-CN: -logKd/Ki=7.14,IC50=72nM
BindingDB: IC50=72nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H46 D97 Q195 G196 D197 S198 G199
Enzyme Commision number 3.4.21.73: u-plasminogen activator.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2viw, PDBe:2viw, PDBj:2viw
PDBsum2viw
PubMed18163548
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

[Back to BioLiP]