Structure of PDB 8pyn Chain AAA Binding Site BS01

Receptor Information
>8pyn Chain AAA (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTV
NEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRG
DLKSYLRSLRPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAE
DFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDV
WSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELM
RMCWQYNPKMRPSFLEIISSIKEEM
Ligand information
Ligand IDICV
InChIInChI=1S/C20H17F3N4O4S/c1-19(2)17(28)27(13-3-5-14(6-4-13)32(30,31)20(21,22)23)18(29)26(19)11-12-7-9-24-16-15(12)8-10-25-16/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyJAHKQGZQKJPULJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)S(=O)(=O)C(F)(F)F)C
CACTVS 3.385CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
FormulaC20 H17 F3 N4 O4 S
Name5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8pyn Chain AAA Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pyn Human IGF1R with inhibitor 56
Resolution1.71 Å
Binding residue
(original residue number in PDB)		A1031 K1033 M1054 F1057 M1079 M1082 L1126 F1131 M1142 I1151 G1152 D1153 F1154
Binding residue
(residue number reindexed from 1)		A46 K48 M69 F72 M94 M97 L131 F136 M147 I156 G157 D158 F159
Annotation score1
Enzymatic activity
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:8pyn, PDBe:8pyn, PDBj:8pyn
PDBsum8pyn
PubMed
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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