Structure of PDB 6fni Chain A Binding Site BS01

Receptor Information
>6fni Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLERQRREF
LSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLNDGQ
FTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDFGL
SRFIPIRWTAPEAIAFRKFTSASDVWSYGIVMWEVMSFGERPYWDMSNQD
VINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQIVSALDKMI
RNPASLKIVAR
Ligand information
Ligand IDDXH
InChIInChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyZCCPLJOKGAACRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
FormulaC26 H20 F3 N7 O
Name4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBLCHEMBL3752910
DrugBank
ZINCZINC000070466439
PDB chain6fni Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fni NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
Resolution1.468 Å
Binding residue
(original residue number in PDB)		A645 E664 M668 T693 M696 Y736 L747 S757 D758 F759 F764
Binding residue
(residue number reindexed from 1)		A39 E53 M57 T82 M85 Y125 L136 S146 D147 F148 F153
Annotation score1
Binding affinityMOAD: Kd=6nM
PDBbind-CN: -logKd/Ki=8.22,Kd=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D740 A742 R744 N745 D758 P783
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147 P155
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:6fni, PDBe:6fni, PDBj:6fni
PDBsum6fni
PubMed29928781
UniProtP54760|EPHB4_HUMAN Ephrin type-B receptor 4 (Gene Name=EPHB4)

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