Structure of PDB 4x1r Chain U Binding Site BS02

Receptor Information
>4x1r Chain U (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAYHNDIAL
LKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
Ligand information
Ligand IDPL0
InChIInChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)
InChIKeyQRJZGVVKGFIGLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)Nc1ccccc1
ACDLabs 10.04[N@H]=C(Nc1ccccc1)N
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccccc1
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1ccccc1
FormulaC7 H9 N3
Name1-phenylguanidine
ChEMBLCHEMBL14047
DrugBank
ZINCZINC000004276940
PDB chain4x1r Chain P Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x1r A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 W215 G216 G219
Binding residue
(residue number reindexed from 1)		D192 S193 C194 W218 G219 G221
Annotation score1
Binding affinityBindingDB: IC50=20000nM,Ki=20600nM
Enzymatic activity
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:4x1r, PDBe:4x1r, PDBj:4x1r
PDBsum4x1r
PubMed25545505
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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