Structure of PDB 1ejn Chain A Binding Site BS01

Receptor Information
>1ejn Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
Ligand information
Ligand IDAGB
InChIInChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/t13-,14+,15-,19-
InChIKeyYQPLKJCBEOVDBS-CSVIQDERSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)NC23CC4CC(C2)CC(C4)C3
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccc(cc1)CNC(=O)NC23CC4CC(C2)CC(C4)C3
CACTVS 3.341NC(=N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
ACDLabs 10.04O=C(NCc1ccc(NC(=[N@H])N)cc1)NC24CC3CC(CC(C2)C3)C4
FormulaC19 H27 N5 O
NameN-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA
ChEMBL
DrugBank
ZINC
PDB chain1ejn Chain A Residue 800 [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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PDB1ejn (4-aminomethyl)phenylguanidine derivatives as nonpeptidic highly selective inhibitors of human urokinase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C42 D189 S190 C191 Q192 G193 S195 S214 W215 G216 G219 G226
Binding residue
(residue number reindexed from 1)		C31 D192 S193 C194 Q195 G196 S198 S217 W218 G219 G221 G229
Annotation score1
Binding affinityMOAD: Ki=2.4uM
PDBbind-CN: -logKd/Ki=5.62,Ki=2.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1ejn, PDBe:1ejn, PDBj:1ejn
PDBsum1ejn
PubMed10805774
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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