6TMQ: Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

PDB ID: 6TMQDownload
MMDB ID: 198459
PDB Deposition Date: 2019/12/5
Updated in MMDB: 2024/05
Experimental Method:
x-ray diffraction
Resolution: 2.112  Å
Source Organism:
Similar Structures:
Biological Unit for 6TMQ: monomeric; determined by author and by software (PISA)
Molecular Components in 6TMQ
Label Count Molecule
Protein (1 molecule)
1
[pyruvate Dehydrogenase (Acetyl-transferring)] Kinase Isozyme 2, Mitochondrial
(Gene symbol: PDK2)
Molecule annotation
Chemicals and Non-standard biopolymers (3 molecules)
1
1
N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDEN-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE
2
1
[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
3
1
DIMETHYL SULFOXIDEDIMETHYL SULFOXIDE
* 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