Structure of PDB 2x2m Chain A Binding Site BS01

Receptor Information
>2x2m Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLSLSVDAFKILDPKWEFPRKNLVLGKTLGEFGKVVKATAFHLKGRAGY
TTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLL
IVEYAKYGSLRGFLRESRALTMGDLISFAWQISQGMQYLAEMKLVHRDLA
ARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDH
IYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNC
SEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
Ligand information
Ligand IDX2M
InChIInChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
InChIKeyWUWDLXZGHZSWQZ-WQLSENKSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1\C=C/2\c3ccccc3NC2=O)C
CACTVS 3.352Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1
CACTVS 3.352Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1
ACDLabs 10.04O=C2C(\c1ccccc1N2)=C/c3c(cc(n3)C)C
FormulaC15 H14 N2 O
Name(3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
ChEMBLCHEMBL276711
DrugBankDB06436
ZINCZINC000012410091
PDB chain2x2m Chain A Residue 2016 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x2m Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L730 A756 K758 E805 Y806 A807 G810 L881 S891
Binding residue
(residue number reindexed from 1)		L30 A54 K56 E103 Y104 A105 G108 L155 S165
Annotation score1
Binding affinityMOAD: ic50=0.17uM
PDBbind-CN: -logKd/Ki=6.77,IC50=0.17uM
BindingDB: IC50=170nM
Enzymatic activity
Catalytic site (original residue number in PDB) D850 D874 A876 R878 N879 D892
Catalytic site (residue number reindexed from 1) D124 D148 A150 R152 N153 D166
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:2x2m, PDBe:2x2m, PDBj:2x2m
PDBsum2x2m
PubMed20117004
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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