Structure of PDB 2x2l Chain A Binding Site BS01

Receptor Information
>2x2l 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]
GPLSLSVDAFKILPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAG
YTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLL
LIVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVH
RDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIES
LFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMER
PDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMV
Ligand information
Ligand IDX2L
InChIInChI=1S/C16H14N2O2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-9H,17H2,1H3,(H,18,19)/b14-8-
InChIKeyDYCBCUFDDRQCID-ZSOIEALJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1COc1ccc(cc1)\C=C/2\c3cc(ccc3NC2=O)N
ACDLabs 10.04O=C2C(\c1cc(ccc1N2)N)=C/c3ccc(OC)cc3
CACTVS 3.352COc1ccc(cc1)C=C2C(=O)Nc3ccc(N)cc23
OpenEye OEToolkits 1.6.1COc1ccc(cc1)C=C2c3cc(ccc3NC2=O)N
CACTVS 3.352COc1ccc(cc1)\C=C\2C(=O)Nc3ccc(N)cc\23
FormulaC16 H14 N2 O2
Name(3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
ChEMBLCHEMBL591696
DrugBank
ZINCZINC000045338024
PDB chain2x2l Chain A Residue 2015 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x2l Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L730 V738 A756 Y806 A807 G810 L881 D892
Binding residue
(residue number reindexed from 1)		L29 V37 A55 Y105 A106 G109 L159 D170
Annotation score1
Binding affinityMOAD: ic50=5.3uM
PDBbind-CN: -logKd/Ki=5.28,IC50=5.3uM
BindingDB: IC50=5300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D850 D874 A876 R878 N879 D892
Catalytic site (residue number reindexed from 1) D128 D152 A154 R156 N157 D170
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:2x2l, PDBe:2x2l, PDBj:2x2l
PDBsum2x2l
PubMed20117004
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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