Structure of PDB 4fui Chain A Binding Site BS01

Receptor Information
>4fui 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 IDUI3
InChIInChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)
InChIKeyKQUXAFOLFXHVQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2ccc(cc2c1c3cnn(c3)[S](C)(=O)=O)C(N)=N
ACDLabs 10.04O=S(=O)(n3ncc(c1c(OC)ccc2c1cc(C(=[N@H])N)cc2)c3)C
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2ccc(c(c2c1)c3cnn(c3)S(=O)(=O)C)OC)\N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2ccc(c(c2c1)c3cnn(c3)S(=O)(=O)C)OC)N
FormulaC16 H16 N4 O3 S
Name7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHALENE-2-CARBOXIMIDAMIDE
ChEMBLCHEMBL321944
DrugBankDB03046
ZINCZINC000012503001
PDB chain4fui 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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PDB4fui Crystal Structure of the Urokinase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S145 D192 S193 C194 Q195 W218 G219 G221 C222
Binding residue
(residue number reindexed from 1)		S145 D192 S193 C194 Q195 W218 G219 G221 C222
Annotation score1
Binding affinityBindingDB: Ki=630nM
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:4fui, PDBe:4fui, PDBj:4fui
PDBsum4fui
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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