Structure of PDB 3ekk Chain A Binding Site BS01

Receptor Information
>3ekk Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSSVYVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAV
KTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELM
AHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFV
HRNLAARNCMVAHDFTVKIGDFLLPVRWMAPESLKDGVFTTSSDMWSFGV
VLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQ
FNPNMRPTFLEIVNLLKDDLHPSFPEVSFFHSEEN
Ligand information
Ligand IDGS2
InChIInChI=1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
InChIKeyDESOLSKAHZZIGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4n(ccc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25
OpenEye OEToolkits 1.5.0CNC(=O)c1c(cccc1F)Nc2c3cc[nH]c3nc(n2)Nc4cc5c(ccn5C(=O)CN(C)C)cc4OC
ACDLabs 10.04O=C(n2c1cc(c(OC)cc1cc2)Nc3nc5c(c(n3)Nc4cccc(F)c4C(=O)NC)ccn5)CN(C)C
FormulaC27 H27 F N8 O3
Name2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide
ChEMBL
DrugBank
ZINC
PDB chain3ekk Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ekk Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L1002 G1003 Q1004 V1010 A1028 E1077 M1079 G1082 D1083 M1139
Binding residue
(residue number reindexed from 1)		L23 G24 Q25 V31 A49 E98 M100 G103 D104 M160
Annotation score1
Binding affinityMOAD: ic50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1132 R1136 N1137 D1150
Catalytic site (residue number reindexed from 1) N153 R157 N158 D171
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ekk, PDBe:3ekk, PDBj:3ekk
PDBsum3ekk
PubMed19056263
UniProtP06213|INSR_HUMAN Insulin receptor (Gene Name=INSR)

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