Structure of PDB 6jyp Chain U Binding Site BS01

Receptor Information
>6jyp 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 IDHMX
InChIInChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKeyRQQJJXVETXFINY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2
OpenEye OEToolkits 2.0.6C1CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl
FormulaC12 H18 Cl N7 O
Name3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide;
HMA
ChEMBLCHEMBL501701
DrugBank
ZINCZINC000003871091
PDB chain6jyp 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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PDB6jyp uPA-HMA
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y99 D189 S190 Q192 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		Y94 D192 S193 Q195 S217 W218 G219 G221 C222
Annotation score1
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:6jyp, PDBe:6jyp, PDBj:6jyp
PDBsum6jyp
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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