Structure of PDB 4fue Chain A Binding Site BS01

Receptor Information
>4fue 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 ID7UP
InChIInChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)
InChIKeyACKRFKIRNILEQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cc(ccc2cc1C#Cc3ccc4c(c3)CCNC4)C(=N)N
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc2cc(ccc2c1)C#Cc3ccc4c(c3)CCNC4)\N
CACTVS 3.370NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3
ACDLabs 12.01[N@H]=C(N)c4ccc3cc(C#Cc1ccc2c(c1)CCNC2)ccc3c4
FormulaC22 H19 N3
Name6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide
ChEMBLCHEMBL561413
DrugBank
ZINCZINC000033504117
PDB chain4fue 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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PDB4fue Crystal Structure of the Urokinase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H46 D50 D192 S193 Q195 W218 G221
Binding residue
(residue number reindexed from 1)		H46 D50 D192 S193 Q195 W218 G221
Annotation score1
Binding affinityBindingDB: Ki=63nM
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:4fue, PDBe:4fue, PDBj:4fue
PDBsum4fue
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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