Structure of PDB 2ivv Chain A Binding Site BS01

Receptor Information
>2ivv 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]
GPLSLSVDAFKIKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYT
TVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLI
VEYAKYGSLRGFLRESRLTMGDLISFAWQISQGMQYLAEMSLVHRDLAAR
NILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIY
TTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSE
EMYRLMLQCWKQEPDKRPVFADISKDLEKMMVK
Ligand information
Ligand IDPP1
InChIInChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
InChIKeyZVPDNRVYHLRXLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N
CACTVS 3.341Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N
FormulaC16 H19 N5
Name1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ChEMBLCHEMBL306380
DrugBankDB01809
ZINCZINC000002047275
PDB chain2ivv Chain A Residue 3014 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ivv Structure and chemical inhibition of the RET tyrosine kinase domain.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L730 V738 A756 K758 V804 A807 L881 S891 D892
Binding residue
(residue number reindexed from 1)		L27 V35 A53 K55 V101 A104 L153 S163 D164
Annotation score1
Binding affinityBindingDB: IC50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D874 A876 R878 N879 D892
Catalytic site (residue number reindexed from 1) D146 A148 R150 N151 D164
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:2ivv, PDBe:2ivv, PDBj:2ivv
PDBsum2ivv
PubMed16928683
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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