Structure of PDB 4fuj Chain A Binding Site BS01

Receptor Information
>4fuj Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
Ligand information
Ligand ID1U9
InChIInChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+
InChIKeyRRGBOWXXLBROIW-SNAWJCMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C=Cc2ccc3cc(ccc3c2)C(=N)N)CCO
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc2cc(ccc2c1)/C=C/c3cccc(c3)CCO)\N
CACTVS 3.370NC(=N)c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1
CACTVS 3.370NC(=N)c1ccc2cc(C=Cc3cccc(CCO)c3)ccc2c1
ACDLabs 12.01OCCc1cccc(c1)\C=C\c3cc2ccc(C(=[N@H])N)cc2cc3
FormulaC21 H20 N2 O
Name6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide
ChEMBLCHEMBL551628
DrugBank
ZINCZINC000043059280
PDB chain4fuj Chain A Residue 301 [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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PDB4fuj Crystal Structure of the Urokinase
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D192 S193 Q195 W218 G221 G229
Binding residue
(residue number reindexed from 1)		D192 S193 Q195 W218 G221 G229
Annotation score1
Binding affinityBindingDB: Ki=406nM
Enzymatic activity
Catalytic site (original residue number in PDB) H46 D97 Q195 G196 D197 S198 G199
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:4fuj, PDBe:4fuj, PDBj:4fuj
PDBsum4fuj
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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