Structure of PDB 8boc Chain A Binding Site BS01

Receptor Information
>8boc Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAEVYKGMLKTKKEVPVAIKTEKQRVDFLGEAGIM
GQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLV
GMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDD
PEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERP
YWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADI
VSILDKLIRAPDSLKTLADFD
Ligand information
Ligand IDQUF
InChIInChI=1S/C27H19F6N7O/c1-14-5-6-15(25(41)36-19-10-17(26(28,29)30)9-18(11-19)27(31,32)33)8-21(14)37-23-20-13-35-40(2)24(20)39-22(38-23)16-4-3-7-34-12-16/h3-13H,1-2H3,(H,36,41)(H,37,38,39)
InChIKeyVIKHFAMUADDHTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)C(F)(F)F)C(F)(F)F
CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)nc(nc12)c5cccnc5
FormulaC27 H19 F6 N7 O
Name~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8boc Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8boc Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 19
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A644 K646 E663 M667 I690 T692 M695 Y735 L746 S756 D757 F758 R762
Binding residue
(residue number reindexed from 1)		A33 K35 E46 M50 I73 T75 M78 Y118 L129 S139 D140 F141 R145
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8boc, PDBe:8boc, PDBj:8boc
PDBsum8boc
PubMed36799129
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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