Structure of PDB 8pyi Chain DDD Binding Site BS01

Receptor Information
>8pyi Chain DDD (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVN
EAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGD
LKSYLRSLRPEPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVA
EDFTVKIGDFGMTRDIYETDYYRGLLPVRWMSPESLKDGVFTTYSDVWSF
GVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMC
WQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEEN
Ligand information
Ligand IDIER
InChIInChI=1S/C28H26FN5O2/c1-3-36-21-13-20(16-7-5-4-6-8-16)32-23-18(21)9-10-19(22(23)29)24-25-26(30)31-11-12-34(25)27(33-24)17-14-28(2,35)15-17/h4-13,17,35H,3,14-15H2,1-2H3,(H2,30,31)/t17-,28+
InChIKeyTVXAIWDTRFFVCZ-OOTKOPMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cc(nc2c1ccc(c2F)c3c4c(nccn4c(n3)C5CC(C5)(C)O)N)c6ccccc6
CACTVS 3.385CCOc1cc(nc2c(F)c(ccc12)c3nc([C@@H]4C[C@](C)(O)C4)n5ccnc(N)c35)c6ccccc6
CACTVS 3.385CCOc1cc(nc2c(F)c(ccc12)c3nc([CH]4C[C](C)(O)C4)n5ccnc(N)c35)c6ccccc6
FormulaC28 H26 F N5 O2
Name3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol;
A156
ChEMBLCHEMBL3037913
DrugBank
ZINC
PDB chain8pyi Chain DDD Residue 3000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pyi Human IGF1R with inhibitor 6
Resolution3.06 Å
Binding residue
(original residue number in PDB)		L1005 G1006 Q1007 F1010 V1013 A1031 K1033 F1047 E1050 M1054 V1063 M1079 M1082 M1142 G1152 D1153 F1154
Binding residue
(residue number reindexed from 1)		L19 G20 Q21 F24 V27 A45 K47 F61 E64 M68 V77 M93 M96 M148 G158 D159 F160
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:8pyi, PDBe:8pyi, PDBj:8pyi
PDBsum8pyi
PubMed
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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