Structure of PDB 8pyj Chain AAA Binding Site BS01

Receptor Information
>8pyj Chain AAA (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTV
NEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRG
DLKSYLRSLRPEPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMV
AEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYS
DVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFE
LMRMCWQYNPKMRPSFLEIISSIKEEM
Ligand information
Ligand IDIEA
InChIInChI=1S/C22H18F3N3O4S/c1-21(2)19(29)28(15-7-9-16(10-8-15)33(31,32)22(23,24)25)20(30)27(21)13-14-11-12-26-18-6-4-3-5-17(14)18/h3-12H,13H2,1-2H3
InChIKeyWXNMKLZXAKKCON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F)C
CACTVS 3.385CC1(C)N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F
FormulaC22 H18 F3 N3 O4 S
Name5,5-dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
ChEMBLCHEMBL1762154
DrugBank
ZINCZINC000036415490
PDB chain8pyj 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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PDB8pyj Human IGF1R with inhibitor 8
Resolution2.702 Å
Binding residue
(original residue number in PDB)		L1005 K1033 M1054 M1079 L1081 M1082 L1126 F1131 M1142 G1152 D1153 F1154
Binding residue
(residue number reindexed from 1)		L20 K48 M69 M94 L96 M97 L133 F138 M149 G159 D160 F161
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:8pyj, PDBe:8pyj, PDBj:8pyj
PDBsum8pyj
PubMed
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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