Structure of PDB 2vin Chain A Binding Site BS01

Receptor Information
>2vin 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 ID505
InChIInChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1
InChIKeyVLPIATFUUWWMKC-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H](N)COc1c(C)cccc1C
CACTVS 3.341C[CH](N)COc1c(C)cccc1C
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(C)N)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1OC[C@@H](C)N)C
ACDLabs 10.04O(c1c(cccc1C)C)CC(N)C
FormulaC11 H17 N O
Name(2R)-1-(2,6-dimethylphenoxy)propan-2-amine
ChEMBLCHEMBL147507
DrugBankDB07129
ZINCZINC000000020257
PDB chain2vin Chain A Residue 1247 [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]
PDB2vin Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		D192 S193 C194 Q195 S198 W218 G219 G221
Annotation score1
Binding affinityMOAD: ic50>1mM
PDBbind-CN: -logKd/Ki=3.00,IC50=1mM
BindingDB: IC50=>1000000nM
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:2vin, PDBe:2vin, PDBj:2vin
PDBsum2vin
PubMed18163548
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

[Back to BioLiP]