Structure of PDB 5fxr Chain A Binding Site BS01

Receptor Information
>5fxr Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYFSADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETR
VAIKTVEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIME
LMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANK
FVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGLLPVRWMSPES
LKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDK
PDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSE
Ligand information
Ligand ID8LN
InChIInChI=1S/C20H21ClN8/c1-13-16(12-29(27-13)14-5-7-22-8-6-14)25-20-24-10-15(21)19(26-20)17-11-23-18-4-2-3-9-28(17)18/h2-4,9-12,14,22H,5-8H2,1H3,(H,24,25,26)
InChIKeyJVFLXTNKVBOVBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(cn(n1)C2CCNCC2)Nc3ncc(c(n3)c4cnc5n4cccc5)Cl
CACTVS 3.385Cc1nn(cc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C5CCNCC5
FormulaC20 H21 Cl N8
Name5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine
ChEMBLCHEMBL3823007
DrugBank
ZINCZINC000584905497
PDB chain5fxr Chain A Residue 2284 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fxr 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).
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L1005 V1013 A1031 M1079 M1082 G1085 M1156
Binding residue
(residue number reindexed from 1)		L26 V34 A52 M99 M102 G105 M176
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.42,IC50=0.038uM
BindingDB: IC50=38nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1135 R1139 N1140 D1153 E1162
Catalytic site (residue number reindexed from 1) D155 R159 N160 D173 E182
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:5fxr, PDBe:5fxr, PDBj:5fxr
PDBsum5fxr
PubMed27078757
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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