Structure of PDB 6jyq Chain U Binding Site BS01

Receptor Information
>6jyq Chain U (length=246) 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
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
Ligand information
Ligand IDEAU
InChIInChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24)
InChIKeyXDWIBAHBFLHWJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2ccco2)N3CCCCCC3)N
CACTVS 3.385NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3
OpenEye OEToolkits 2.0.6c1cc(oc1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
FormulaC16 H21 N7 O2
Name3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
ChEMBLCHEMBL4208241
DrugBank
ZINC
PDB chain6jyq 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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PDB6jyq H99Y-6F-HMA-pH7
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		D192 S193 C194 Q195 W218 G219 G221 C222
Annotation score1
Binding affinityBindingDB: Ki=156nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H46 D97 Q195 G196 D197 S198
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:6jyq, PDBe:6jyq, PDBj:6jyq
PDBsum6jyq
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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