Structure of PDB 6fnj Chain A Binding Site BS01

Receptor Information
>6fnj Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLKGGYTER
QRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLR
LNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKV
SDFGLIPIRWTAPEAIAFRKFTSASDVWSYGIVMWEVMSFGERPYWDMSN
QDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQIVSALDK
MIRNPASLKIVA
Ligand information
Ligand IDDWT
InChIInChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)31-19-7-3-6-18(12-19)26(27,28)29)11-21(15)32-23-20-14-36(2)35-24(20)34-22(33-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,31,37)(H,32,33,34,35)
InChIKeyMWKSRKSEWLRPBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc2n1)c5cccnc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F
FormulaC26 H20 F3 N7 O
Name4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6fnj 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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PDB6fnj NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
Resolution1.239 Å
Binding residue
(original residue number in PDB)		V629 A645 K647 E664 M668 I677 T693 F695 M696 Y736 S757 D758 F759
Binding residue
(residue number reindexed from 1)		V23 A39 K41 E58 M62 I71 T87 F89 M90 Y130 S151 D152 F153
Annotation score1
Binding affinityMOAD: Kd=142nM
PDBbind-CN: -logKd/Ki=6.85,Kd=142nM
Enzymatic activity
Catalytic site (original residue number in PDB) D740 A742 R744 N745 D758 P783
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 P157
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:6fnj, PDBe:6fnj, PDBj:6fnj
PDBsum6fnj
PubMed29928781
UniProtP54760|EPHB4_HUMAN Ephrin type-B receptor 4 (Gene Name=EPHB4)

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