Structure of PDB 7dua Chain B Binding Site BS01

Receptor Information
>7dua Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLSLSVDAFKIPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGY
TTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLL
IVEYAKYGSLRGFLRESLTMGDLISFAWQISQGMQYLAEMKLVHRDLAAR
NILVAEGRKMKISDFGLSRDVQGRIPVKWMAIESLFDHIYTTQSDVWSFG
VLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCW
KQEPDKRPVFADISKDLEKMMVKR
Ligand information
Ligand IDHJ0
InChIInChI=1S/C15H17N7O/c1-8-5-10(21-20-8)19-14(23)9-6-22(15(2)3-4-15)13-11(9)12(16)17-7-18-13/h5-7H,3-4H2,1-2H3,(H2,16,17,18)(H2,19,20,21,23)
InChIKeyVKNSWNWSJODLGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)NC(=O)c2cn(c3c2c(ncn3)N)C4(CC4)C
CACTVS 3.385Cc1[nH]nc(NC(=O)c2cn(c3ncnc(N)c23)C4(C)CC4)c1
FormulaC15 H17 N7 O
Name4-azanyl-7-(1-methylcyclopropyl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7dua Chain B 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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PDB7dua Selective RET inhibitor TAS0953/HM06
Resolution1.64 Å
Binding residue
(original residue number in PDB)		L730 G731 V738 A756 K758 E775 A807 S811 L881 D892
Binding residue
(residue number reindexed from 1)		L28 G29 V36 A54 K56 E73 A105 S109 L153 D164
Annotation score1
Binding affinityBindingDB: IC50=0.170nM
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:7dua, PDBe:7dua, PDBj:7dua
PDBsum7dua
PubMed
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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