Structure of PDB 4fuf Chain A Binding Site BS01

Receptor Information
>4fuf 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 ID8UP
InChIInChI=1S/C15H17BrN2O2/c1-19-13-6-5-10-3-4-11(15(17)18)9-12(10)14(13)20-8-2-7-16/h3-6,9H,2,7-8H2,1H3,(H3,17,18)
InChIKeyIQSSJVGPYCFBSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01BrCCCOc1c2c(ccc1OC)ccc(c2)C(=[N@H])N
CACTVS 3.370COc1ccc2ccc(cc2c1OCCCBr)C(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc2ccc(c(c2c1)OCCCBr)OC)\N
OpenEye OEToolkits 1.7.6COc1ccc2ccc(cc2c1OCCCBr)C(=N)N
FormulaC15 H17 Br N2 O2
Name8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide
ChEMBLCHEMBL559698
DrugBank
ZINCZINC000043068505
PDB chain4fuf Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fuf Crystal Structure of the Urokinase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S145 D192 S193 Q195 S198 S217 W218 G221 C222 G229
Binding residue
(residue number reindexed from 1)		S145 D192 S193 Q195 S198 S217 W218 G221 C222 G229
Annotation score1
Binding affinityBindingDB: Ki=6310nM
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:4fuf, PDBe:4fuf, PDBj:4fuf
PDBsum4fuf
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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