Structure of PDB 5za7 Chain U Binding Site BS01

Receptor Information
>5za7 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
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
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 chain5za7 Chain U Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5za7 6-Substituted Hexamethylene Amiloride (HMA) Derivatives as Potent and Selective Inhibitors of the Human Urokinase Plasminogen Activator for Use in Cancer.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D189 S190 Q192 G216 G219
Binding residue
(residue number reindexed from 1)		D192 S193 Q195 G219 G221
Annotation score1
Binding affinityMOAD: Ki=1356nM
PDBbind-CN: -logKd/Ki=5.87,Ki=1356nM
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
View graph for
Biological Process
External links
PDB RCSB:5za7, PDBe:5za7, PDBj:5za7
PDBsum5za7
PubMed30130401
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

[Back to BioLiP]