Structure of PDB 2x2k Chain A Binding Site BS01

Receptor Information
>2x2k Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLSLSVDAFKIPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGY
TTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLL
IVEYAKYGSLRGFLRESRKVRALTMGDLISFAWQISQGMQYLAEMKLVHR
DLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESL
FDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERP
DNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
Ligand information
Ligand IDX2K
InChIInChI=1S/C15H15N3O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,16H2,1-2H3,(H,18,19)/b12-7-
InChIKeyXYONNOXYJMPBMA-GHXNOFRVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C
CACTVS 3.352Cc1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1
CACTVS 3.352Cc1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C
FormulaC15 H15 N3 O
Name(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
ChEMBLCHEMBL597181
DrugBank
ZINCZINC000045364366
PDB chain2x2k Chain A Residue 2017 [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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PDB2x2k Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L730 V738 A756 Y806 A807 G810 L881 D892
Binding residue
(residue number reindexed from 1)		L28 V36 A54 Y104 A105 G108 L158 D169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.52,IC50=0.30uM
BindingDB: IC50=300nM
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
View graph for
Biological Process
External links
PDB RCSB:2x2k, PDBe:2x2k, PDBj:2x2k
PDBsum2x2k
PubMed20117004
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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