Structure of PDB 7ju6 Chain A Binding Site BS01

Receptor Information
>7ju6 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKE
NASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSL
RGFLRESRKVGPGYLGPDERALTMGDLISFAWQISQGMQYLAEMKLVHRD
LAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLF
DHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPD
NCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKR
Ligand information
Ligand IDQ6G
InChIInChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/t22-,23+
InChIKeyXIIOFHFUYBLOLW-ZRZAMGCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)O
OpenEye OEToolkits 2.0.7CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@H](C4)N5Cc6ccc(nc6)OC)O
ACDLabs 12.01CC(COc2cn1ncc(C#N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)(C)O
CACTVS 3.385COc1ccc(CN2[CH]3C[CH]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1
CACTVS 3.385COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1
FormulaC29 H31 N7 O3
NameSelpercatinib;
6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain7ju6 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ju6 Structural basis of acquired resistance to selpercatinib and pralsetinib mediated by non-gatekeeper RET mutations.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		L730 G731 G736 K737 V738 A756 A807 G810 L881
Binding residue
(residue number reindexed from 1)		L18 G19 G24 K25 V26 A44 A95 G98 L157
Annotation score1
Binding affinityBindingDB: IC50=14.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D874 A876 R878 N879 D892
Catalytic site (residue number reindexed from 1) D150 A152 R154 N155 D168
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7ju6, PDBe:7ju6, PDBj:7ju6
PDBsum7ju6
PubMed33161056
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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