Structure of PDB 4fu9 Chain A Binding Site BS01

Receptor Information
>4fu9 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 ID675
InChIInChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)
InChIKeyAECPTICWHONWNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3)N
ACDLabs 10.04O=C(Nc1ccccc1)c3cc2ccc(C(=[N@H])N)cc2cc3
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3)\N
CACTVS 3.341NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3
FormulaC18 H15 N3 O
Name6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE;
6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE
ChEMBLCHEMBL104937
DrugBankDB01977
ZINCZINC000002047486
PDB chain4fu9 Chain A Residue 313 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fu9 Crystal Structure of the Urokinase
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H46 H94 D192 S193 Q195 W218 G221
Binding residue
(residue number reindexed from 1)		H46 H94 D192 S193 Q195 W218 G221
Annotation score1
Binding affinityBindingDB: Ki=631nM,IC50=13000nM
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:4fu9, PDBe:4fu9, PDBj:4fu9
PDBsum4fu9
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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