Structure of PDB 2viv Chain A Binding Site BS01

Receptor Information
>2viv 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 IDVG2
InChIInChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)
InChIKeyJDYIYIRPQKMWMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3
ACDLabs 10.04O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2)N3CCCCC3
CACTVS 3.341Cc1cc(cc(C)c1OCCN)C(=O)Nc2cc(Cl)cc(c2)N3CCCCC3
FormulaC22 H28 Cl N3 O2
Name4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
ChEMBLCHEMBL253608
DrugBankDB08697
ZINCZINC000016052612
PDB chain2viv Chain A Residue 1247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2viv Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		H57 H99 D189 S190 C191 Q192 S195 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H46 H94 D192 S193 C194 Q195 S198 G219 G221 C222
Annotation score1
Binding affinityMOAD: ic50=520nM
PDBbind-CN: -logKd/Ki=6.28,IC50=520nM
BindingDB: IC50=520nM
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:2viv, PDBe:2viv, PDBj:2viv
PDBsum2viv
PubMed18163548
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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