Structure of PDB 6fng Chain A Binding Site BS01

Receptor Information
>6fng Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYT
EKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKF
LREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVC
KVSDFGLKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWE
LSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSI
LDKLIRAPDSLKTLADFDPRVSIRLPS
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 chain6fng 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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PDB6fng NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
Resolution1.038 Å
Binding residue
(original residue number in PDB)		V627 A644 K646 E663 M667 T692 Y694 M695 L730 Y735 S756 D757 F758
Binding residue
(residue number reindexed from 1)		V29 A41 K43 E60 M64 T89 Y91 M92 L127 Y132 S153 D154 F155
Annotation score1
Binding affinityMOAD: Kd=73nM
PDBbind-CN: -logKd/Ki=7.14,Kd=73nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 P160
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:6fng, PDBe:6fng, PDBj:6fng
PDBsum6fng
PubMed29928781
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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