Structure of PDB 6ag9 Chain U Binding Site BS01

Receptor Information
>6ag9 Chain U (length=245) 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
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand ID9XF
InChIInChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
InChIKeyZKLNPUKNSARQMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N
CACTVS 3.385NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3ccccc3c2
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3ccccc3o2)N)N
FormulaC14 H13 N7 O2
Name3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
ChEMBLCHEMBL4473654
DrugBank
ZINC
PDB chain6ag9 Chain U Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ag9 uPA-HMA
Resolution1.63 Å
Binding residue
(original residue number in PDB)		D189 S190 Q192 S195 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		D192 S193 Q195 S198 W218 G219 G221 C222
Annotation score1
Binding affinityBindingDB: IC50=430nM,Ki=302nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6ag9, PDBe:6ag9, PDBj:6ag9
PDBsum6ag9
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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