Structure of PDB 8pyl Chain AAA Binding Site BS01

Receptor Information
>8pyl 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 IDIE0
InChIInChI=1S/C19H15F3N4O2S/c1-11-17(27)26(13-2-4-14(5-3-13)29-19(20,21)22)18(28)25(11)10-12-6-8-23-16-15(12)7-9-24-16/h2-9,11H,10H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyPTCXQJSTTBRBJQ-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F
CACTVS 3.385C[CH]1N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
OpenEye OEToolkits 2.0.7C[C@H]1C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F
CACTVS 3.385C[C@@H]1N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
FormulaC19 H15 F3 N4 O2 S
Name(5S)-5-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8pyl Chain AAA Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8pyl Human IGF1R with inhibitor 53
Resolution2.93 Å
Binding residue
(original residue number in PDB)		L1005 K1033 M1054 M1079 M1082 L1126 F1131 M1142 I1151 G1152 D1153 F1154
Binding residue
(residue number reindexed from 1)		L20 K48 M69 M94 M97 L133 F138 M149 I158 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8pyl, PDBe:8pyl, PDBj:8pyl
PDBsum8pyl
PubMed
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

[Back to BioLiP]