Structure of PDB 8pyk Chain AAA Binding Site BS01

Receptor Information
>8pyk Chain AAA (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTV
NEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRG
DLKSYLRSLRPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAED
FTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVW
SFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMR
MCWQYNPKMRPSFLEIISSIKEEM
Ligand information
Ligand IDIC2
InChIInChI=1S/C20H17F3N4O2S/c1-19(2)17(28)27(13-5-7-14(8-6-13)30-20(21,22)23)18(29)26(19)11-12-10-25-16-15(12)4-3-9-24-16/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyRLTCQGGOKJNJBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(=O)N(C(=O)N1Cc2c[nH]c3c2cccn3)c4ccc(cc4)SC(F)(F)F)C
CACTVS 3.385CC1(C)N(Cc2c[nH]c3ncccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
FormulaC20 H17 F3 N4 O2 S
Name5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8pyk 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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PDB8pyk Human IGF1R with inhibitor 47
Resolution2.23 Å
Binding residue
(original residue number in PDB)		L1005 K1033 M1054 M1079 L1081 M1082 F1131 H1133 M1142 I1151 G1152 D1153
Binding residue
(residue number reindexed from 1)		L20 K48 M69 M94 L96 M97 F135 H137 M146 I155 G156 D157
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:8pyk, PDBe:8pyk, PDBj:8pyk
PDBsum8pyk
PubMed
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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