6CHK

Crystal structure of LacI family transcriptional regulator from Lactobacillus casei, Target EFI-512911, with bound TRIS

Replaces:  4RK3

Summary for 6CHK

• Entry DOI: 10.2210/pdb6chk/pdb
• Descriptor: Transcriptional regulator, LacI family, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SODIUM ION, ... (5 entities in total)
• Functional Keywords: transcriptional regulator, lactobacillus casei, structural genomics, transcription
• Biological source: Lactobacillus paracasei
• Total number of polymer chains: 1
• Total formula weight: 30683.22

Authors

Patskovsky, Y.,Toro, R.,Shabalin, I.G.,Kowiel, M.,Porebski, P.J.,Minor, W.,Jaskolski, M.,Bhosle, R.,Al Obaidi, N.,Chamala, S.,Attonito, J.D.,Scott Glenn, A.,Chowdhury, S.,Lafleur, J.,Siedel, R.D.,Hillerich, B.,Love, J.,Whalen, K.L.,Gerlt, J.A.,Almo, S.C.,Enzyme Function Initiative, E.F.I. (deposition date: 2018-02-22, release date: 2018-03-07, Last modification date: 2024-03-13)

Primary citation

Kowiel, M.,Brzezinski, D.,Porebski, P.J.,Shabalin, I.G.,Jaskolski, M.,Minor, W.
Automatic recognition of ligands in electron density by machine learning.
Bioinformatics, 35:452-461, 2019

PubMed Abstract: The correct identification of ligands in crystal structures of protein complexes is the cornerstone of structure-guided drug design. However, cognitive bias can sometimes mislead investigators into modeling fictitious compounds without solid support from the electron density maps. Ligand identification can be aided by automatic methods, but existing approaches are based on time-consuming iterative fitting.

PubMed: 30016407
DOI: 10.1093/bioinformatics/bty626

Experimental method

X-RAY DIFFRACTION (1.8 Å)