Structure of PDB 1f5l Chain A Binding Site BS01

Receptor Information
>1f5l Chain A (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
LKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand IDAMR
InChIInChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
InChIKeyXSDQTOBWRPYKKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
CACTVS 3.341NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
ACDLabs 10.04Clc1nc(C(=O)NC(=[N@H])N)c(nc1N)N
FormulaC6 H8 Cl N7 O
Name3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOXAMIDE;
AMILORIDE
ChEMBLCHEMBL945
DrugBankDB00594
ZINCZINC000004340269
PDB chain1f5l Chain A 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]
PDB1f5l Crystals of the urokinase type plasminogen activator variant beta(c)-uPAin complex with small molecule inhibitors open the way towards structure-based drug design.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D189 S190 Q192 S195 G219 G226
Binding residue
(residue number reindexed from 1)		D192 S193 Q195 S198 G221 G229
Annotation score1
Binding affinityMOAD: Ki=5.3uM
PDBbind-CN: -logKd/Ki=5.28,Ki=5.3uM
BindingDB: IC50=7000nM,Ki=7000nM
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:1f5l, PDBe:1f5l, PDBj:1f5l
PDBsum1f5l
PubMed10926521
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

[Back to BioLiP]