Structure of PDB 6vhg Chain A Binding Site BS01

Receptor Information
>6vhg Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVA
VKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEY
AKYGSLRGFLRESRRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARN
ILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYT
TQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEE
MYRLMLQCWKQEPDKRPVFADISKDLEKMMVKR
Ligand information
Ligand IDQX1
InChIInChI=1S/C26H30N6O2/c1-31-13-11-19(12-14-31)29-25-23(17-7-5-4-6-8-17)24(27)32-26(30-25)20(16-28-32)18-9-10-21(33-2)22(15-18)34-3/h4-10,15-16,19H,11-14,27H2,1-3H3,(H,29,30)
InChIKeyZVVQDNWRXSSQDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
ACDLabs 12.01c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N
OpenEye OEToolkits 2.0.7CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5
FormulaC26 H30 N6 O2
Name3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
ChEMBLCHEMBL4638840
DrugBank
ZINC
PDB chain6vhg Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6vhg Efficacy and Tolerability of Pyrazolo[1,5-a]pyrimidine RET Kinase Inhibitors for the Treatment of Lung Adenocarcinoma.
Resolution2.303 Å
Binding residue
(original residue number in PDB)		L730 F735 V738 A756 K758 E775 V804 A807 G810 R878 L881 S891 D892
Binding residue
(residue number reindexed from 1)		L24 F29 V32 A50 K52 E69 V98 A101 G104 R149 L152 S162 D163
Annotation score1
Binding affinityMOAD: ic50=5.5uM
BindingDB: IC50=31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D874 R878 N879 D892
Catalytic site (residue number reindexed from 1) D145 R149 N150 D163
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6vhg, PDBe:6vhg, PDBj:6vhg
PDBsum6vhg
PubMed32292564
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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