Structure of PDB 2xyu Chain A Binding Site BS01

Receptor Information
>2xyu Chain A (length=260) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FAKEIDASCIKIEKVIGVGEFGEVCSGRLKVPGKREICVAIKTLKAGYTD
KQRRDFLSEASIMGQFDHPNIIHLEGVVTKCKPVMIITEYMENGSLDAFL
RKNDGRFTVIQLVGMLRGIGSGMKYLSDMSYVHRDLAARNILVNSNLVCK
VSDFIPIRWTAPEAIAYRKFTSASDVWSYGIVMWEVMSYGERPYWDMSNQ
DVIKAIEEGYRLPPPMDCPIALHQLMLDCWQKERSDRPKFGQIVNMLDKL
IRNPNSLKRT
Ligand information
Ligand IDQ9G
InChIInChI=1S/C17H17FN4/c1-9-6-7-10(18)8-13(9)15-12-5-3-2-4-11(12)14-16(19)21-22-17(14)20-15/h6-8H,2-5H2,1H3,(H3,19,20,21,22)
InChIKeyYPULTKAHHAYKOE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccc(cc1c2c3c(c4c(n[nH]c4n2)N)CCCC3)F
CACTVS 3.352Cc1ccc(F)cc1c2nc3[nH]nc(N)c3c4CCCCc24
FormulaC17 H17 F N4
Name5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZOLO[3,4-C]ISOQUINOLIN-1-AMINE
ChEMBLCHEMBL1927262
DrugBank
ZINCZINC000082153657
PDB chain2xyu Chain A Residue 1898 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xyu Fragment Based Lead Discovery of Small Molecule Inhibitors for the Epha4 Receptor Tyrosine Kinase.
Resolution2.117 Å
Binding residue
(original residue number in PDB)		A651 K653 M674 T699 Y701 M702 L753 S763
Binding residue
(residue number reindexed from 1)		A40 K42 M63 T88 Y90 M91 L142 S152
Annotation score1
Binding affinityMOAD: ic50=4.5uM
PDBbind-CN: -logKd/Ki=5.35,IC50=4.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D746 A748 R750 N751 D764 I786
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153 I155
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2xyu, PDBe:2xyu, PDBj:2xyu
PDBsum2xyu
PubMed22137457
UniProtQ03137|EPHA4_MOUSE Ephrin type-A receptor 4 (Gene Name=Epha4)

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