Structure of PDB 5fxq Chain A Binding Site BS01

Receptor Information
>5fxq Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPET
RVAIKTVEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIM
ELMTRGDLKSYLRSLRPEMNPVLAPPSLSKMIQMAGEIADGMAYLNANKF
VHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPESL
KDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKP
DNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEE
NK
Ligand information
Ligand IDGD5
InChIInChI=1S/C20H21ClN8/c1-13-16(11-25-29(13)14-5-7-22-8-6-14)26-20-24-10-15(21)19(27-20)17-12-23-18-4-2-3-9-28(17)18/h2-4,9-12,14,22H,5-8H2,1H3,(H,24,26,27)
InChIKeyUMHKPLNSKRNIJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1n(ncc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5
OpenEye OEToolkits 1.7.6Cc1c(cnn1C2CCNCC2)Nc3ncc(c(n3)c4cnc5n4cccc5)Cl
FormulaC20 H21 Cl N8
Name5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(5-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
ChEMBLCHEMBL3822543
DrugBank
ZINCZINC000584905562
PDB chain5fxq Chain A Residue 2287 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fxq Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R).
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V1013 A1031 M1079 M1082 T1083 G1085 M1142 D1153
Binding residue
(residue number reindexed from 1)		V35 A53 M100 M103 T104 G106 M161 D172
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=0.014uM
BindingDB: IC50=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1135 R1139 N1140 D1153 E1162
Catalytic site (residue number reindexed from 1) D154 R158 N159 D172 E181
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:5fxq, PDBe:5fxq, PDBj:5fxq
PDBsum5fxq
PubMed27078757
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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