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Structure of PDB 6fnf Chain A Binding Site BS01

Receptor Information
>6fnf 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]
TEIHPSCVTRQKVIGAGEFGEVYKGMLKTKEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
LSPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVM
KAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRA
PDSLKTLADFDPRVSIR
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 chain6fnf 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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PDB6fnf NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
Resolution1.556 Å
Binding residue
(original residue number in PDB)		V627 A644 K646 E663 M667 T692 Y694 M695 Y735 H737 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		V22 A35 K37 E54 M58 T83 Y85 M86 Y126 H128 L137 S147 D148 F149
Annotation score1
Binding affinityMOAD: Kd=13nM
PDBbind-CN: -logKd/Ki=7.89,Kd=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 P153
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:6fnf, PDBe:6fnf, PDBj:6fnf
PDBsum6fnf
PubMed29928781
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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