Structure of PDB 2oj9 Chain A Binding Site BS01

Receptor Information
>2oj9 Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIK
TVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMT
RGDLKSYLRSLRPEPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNC
MVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTT
YSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDML
FELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
Ligand information
Ligand IDBMI
InChIInChI=1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)
InChIKeyGLTRPHMPCVLOJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(cc2nc([nH]c12)C3=C(NCc4ccccn4)C=CNC3=O)n5ccnc5
ACDLabs 10.04O=C2NC=CC(NCc1ncccc1)=C2c5nc3c(c(cc(c3)n4ccnc4)C)n5
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1[nH]c(n2)C3=C(C=CNC3=O)NCc4ccccn4)n5ccnc5
FormulaC22 H19 N7 O
Name3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
ChEMBLCHEMBL397666
DrugBankDB07474
ZINCZINC000016052301
PDB chain2oj9 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oj9 Discovery and initial SAR of 3-(1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-ones as inhibitors of insulin-like growth factor 1-receptor (IGF-1R).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L975 G976 A1001 E1050 L1051 M1052 G1055 M1112
Binding residue
(residue number reindexed from 1)		L22 G23 A48 E97 L98 M99 G102 M151
Annotation score1
Binding affinityMOAD: ic50=0.39uM
PDBbind-CN: -logKd/Ki=6.41,IC50=0.39uM
BindingDB: IC50=390nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1105 R1109 N1110 D1123 E1132
Catalytic site (residue number reindexed from 1) D144 R148 N149 D162 E171
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: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:2oj9, PDBe:2oj9, PDBj:2oj9
PDBsum2oj9
PubMed17317169
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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