Structure of PDB 8bm8 Chain A Binding Site BS01

Receptor Information
>8bm8 Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
LIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVM
KAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRA
PDSLKTLADFDPRVSIRL
Ligand information
Ligand IDQT1
InChIInChI=1S/C26H20N8O/c1-16-8-9-18(26(35)30-20-7-3-5-17(11-20)13-27)12-22(16)31-24-21-15-29-34(2)25(21)33-23(32-24)19-6-4-10-28-14-19/h3-12,14-15H,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyASMWZAVRNQGHAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C#N)nc(nc12)c5cccnc5
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C#N
FormulaC26 H20 N8 O
Name~{N}-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8bm8 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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PDB8bm8 (placeholder, will be filled after publication)
Resolution1.68 Å
Binding residue
(original residue number in PDB)		I619 V627 A644 K646 E663 M667 I690 T692 Y694 M695 Y735 S756 D757 F758
Binding residue
(residue number reindexed from 1)		I15 V23 A35 K37 E54 M58 I81 T83 Y85 M86 Y126 S147 D148 F149
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
External links
PDB RCSB:8bm8, PDBe:8bm8, PDBj:8bm8
PDBsum8bm8
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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