Structure of PDB 5zaf Chain U Binding Site BS01

Receptor Information
>5zaf 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 ID28I
InChIInChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
InChIKeyXTKNHHMMUHAGKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2ccoc2)N3CCCCCC3)N
OpenEye OEToolkits 2.0.6c1cocc1c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
CACTVS 3.385NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3
FormulaC16 H21 N7 O2
Name3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
ChEMBLCHEMBL4216516
DrugBank
ZINC
PDB chain5zaf 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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PDB5zaf 6-Substituted Hexamethylene Amiloride (HMA) Derivatives as Potent and Selective Inhibitors of the Human Urokinase Plasminogen Activator for Use in Cancer.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 S214 G216 G219 C220
Binding residue
(residue number reindexed from 1)		D192 S193 C194 Q195 S217 G219 G221 C222
Annotation score1
Binding affinityMOAD: Ki=166nM
PDBbind-CN: -logKd/Ki=6.78,Ki=166nM
BindingDB: Ki=166nM
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:5zaf, PDBe:5zaf, PDBj:5zaf
PDBsum5zaf
PubMed30130401
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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