Structure of PDB 2vio Chain A Binding Site BS01

Receptor Information
>2vio 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 IDL1O
InChIInChI=1S/C9H9Cl2NO3/c10-6-3-5(9(13)14)4-7(11)8(6)15-2-1-12/h3-4H,1-2,12H2,(H,13,14)
InChIKeyBCUWXCINVFOVDJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Cl)OCCN)Cl)C(=O)O
CACTVS 3.341NCCOc1c(Cl)cc(cc1Cl)C(O)=O
ACDLabs 10.04Clc1cc(cc(Cl)c1OCCN)C(=O)O
FormulaC9 H9 Cl2 N O3
Name4-(2-aminoethoxy)-3,5-dichlorobenzoic acid
ChEMBLCHEMBL401484
DrugBank
ZINCZINC000016052609
PDB chain2vio Chain A Residue 1246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vio Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 C191 Q192 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H46 D192 S193 C194 Q195 W218 G219 G221 C222
Annotation score1
Binding affinityMOAD: ic50=40uM
PDBbind-CN: -logKd/Ki=4.40,IC50=40uM
BindingDB: IC50=40000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2vio, PDBe:2vio, PDBj:2vio
PDBsum2vio
PubMed18163548
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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