Structure of PDB 2ivu Chain A Binding Site BS01

Receptor Information
>2ivu Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLSLSVDAFKILDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRA
GYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPL
LLIVEYAKYGSLRGFLRESRRALTMGDLISFAWQISQGMQYLAEMKLVHR
DLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESL
FDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERP
DNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKR
Ligand information
Ligand IDZD6
InChIInChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
InChIKeyUHTHHESEBZOYNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
OpenEye OEToolkits 2.0.6CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br
FormulaC22 H24 Br F N4 O2
NameVandetanib;
ZD6474
ChEMBLCHEMBL24828
DrugBankDB05294
ZINCZINC000053683345
PDB chain2ivu Chain A Residue 3015 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ivu Structure and chemical inhibition of the RET tyrosine kinase domain.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L730 V738 A756 K758 E775 V804 Y806 A807 K808 G810 L881 S891
Binding residue
(residue number reindexed from 1)		L30 V38 A56 K58 E75 V104 Y106 A107 K108 G110 L158 S168
Annotation score1
Binding affinityMOAD: Ki=375nM
PDBbind-CN: -logKd/Ki=6.43,Ki=375nM
BindingDB: Kd=14nM,IC50=4.00nM
Enzymatic activity
Catalytic site (original residue number in PDB) D850 D874 A876 R878 N879 D892
Catalytic site (residue number reindexed from 1) D127 D151 A153 R155 N156 D169
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:2ivu, PDBe:2ivu, PDBj:2ivu
PDBsum2ivu
PubMed16928683
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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