Structure of PDB 4fug Chain A Binding Site BS01

Receptor Information
>4fug 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 ID9UP
InChIInChI=1S/C13H13N3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11/h2-7H,1H3,(H3,14,15)(H,16,17)
InChIKeyQRWVPIXNCDJOGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)Nc1cccc2ccc(cc12)C(N)=N
ACDLabs 12.01O=C(OC)Nc2cccc1ccc(cc12)C(=[N@H])N
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2cccc(c2c1)NC(=O)OC)/N
OpenEye OEToolkits 1.7.6COC(=O)Nc1cccc2c1cc(cc2)C(=N)N
FormulaC13 H13 N3 O2
Namemethyl (7-carbamimidoylnaphthalen-1-yl)carbamate
ChEMBLCHEMBL555026
DrugBank
ZINCZINC000042966193
PDB chain4fug 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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PDB4fug Crystal Structure of the Urokinase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D193 S194 Q196 W219 G220 G222 C223
Binding residue
(residue number reindexed from 1)		D192 S193 Q195 W218 G219 G221 C222
Annotation score1
Binding affinityBindingDB: Ki=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) H47 D98 Q196 G197 D198 S199 G200
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:4fug, PDBe:4fug, PDBj:4fug
PDBsum4fug
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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