Structure of PDB 8xpv Chain A Binding Site BS01

Receptor Information
>8xpv Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
IPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMK
AINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAP
DSLKTLADFDPRVSIRL
Ligand information
Ligand ID4Z5
InChIInChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)
InChIKeyHHCBMISMPSAZBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc(c(cc1F)C)c2c(nc3c(c2)cnc(n3)NC)C)NCCC(C)(C)C
OpenEye OEToolkits 1.9.2Cc1cc(c(cc1c2cc3cnc(nc3nc2C)NC)NC(=O)NCCC(C)(C)C)F
CACTVS 3.385CNc1ncc2cc(c(C)nc2n1)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C
FormulaC23 H29 F N6 O
Name1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea;
LY3009120
ChEMBLCHEMBL3577124
DrugBank
ZINCZINC000205861291
PDB chain8xpv 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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PDB8xpv The Crystal Structure of EphA2 from Biortus.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		A644 K646 E663 M667 I690 T692 M695 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		A35 K37 E54 M58 I81 T83 M86 Y126 L137 S147 D148 F149
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
View graph for
Biological Process
External links
PDB RCSB:8xpv, PDBe:8xpv, PDBj:8xpv
PDBsum8xpv
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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