6ZU8
Target information
- RCSB PDB
- 6ZU8
- Title
- Crystal structure of human Brachyury G177D variant in complex with Afatinib
- Method
- X-RAY DIFFRACTION
- Resolution
- 1.95
- Classification
- TRANSCRIPTION
- Organism
- Homo sapiens
- Protein
- T-box transcription factor T (O15178)
- Year
- 2020
- Publication Title
- Crystal structure of human Brachyury G177D variant in complex with Afatinib
- Abstract
-
Not Available
- External Link
- RCSB PDB
Ligand information
- HET
- 0WN
- Chain ID
- A
- HET Number
- 302
- Molecular Formula
- C24H25ClFN5O3
- Structure
-
- IUPAC Name
- (E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
- InChI
- InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
- InChI Key
- ULXXDDBFHOBEHA-CWDCEQMOSA-N
- Canonical SMILES
- CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Bioactivity data
- CI000361
Covalent Binding
- Warhead
- Michael Acceptor
- Reaction Mechanism
- Michael Addition
- Residue
- CYS : 122
- Residue Chain
- A
- Interactions
- Pharmacophore Model