5U9D: Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library

PDB ID: 5U9DDownload
MMDB ID: 146663
PDB Deposition Date: 2016/12/16
Updated in MMDB: 2017/05
Experimental Method:
x-ray diffraction
Resolution: 1.33  Å
Source Organism:
Similar Structures:
Biological Unit for 5U9D: monomeric; determined by author
Molecular Components in 5U9D
Label Count Molecule
Protein (1 molecule)
1
Tyrosine-protein Kinase BTK
(Gene symbol: BTK)
Molecule annotation
Chemicals and Non-standard biopolymers (6 molecules)
1
1
(R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide(R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
2
3
1,2-ETHANEDIOL1,2-ETHANEDIOL
3
2
DI(HYDROXYETHYL)ETHERDI(HYDROXYETHYL)ETHER
* Click molecule labels to explore molecular sequence information.
Citing MMDB
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. " MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res. 2014 Jan; 42(Database issue):D297-303