5EVA

Crystal structure of the human BRPF1 bromodomain in complex with SEED16

Summary for 5EVA

• Entry DOI: 10.2210/pdb5eva/pdb
• Related: 5C7N
• Descriptor: Peregrin, ~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide, NITRATE ION, ... (4 entities in total)
• Functional Keywords: bromodomain and phd finger-containing protein 1(brpf1), monocytic leukemia zinc-finger (moz), inhibitor, transcription, dna binding protein
• Biological source: Homo sapiens (Human)
• Cellular location: Nucleus : P55201
• Total number of polymer chains: 1
• Total formula weight: 14002.91

Authors

Zhu, J.,Caflisch, A. (deposition date: 2015-11-19, release date: 2016-06-08, Last modification date: 2024-01-10)

Primary citation

Zhu, J.,Caflisch, A.
Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
J.Med.Chem., 59:5555-5561, 2016

PubMed Abstract: BRPF1 plays a scaffolding role in transcription. We report on fragment screening by high-throughput docking to the BRPF1 bromodomain which resulted in six chemotypes with very favorable ligand efficiency (0.45-0.50 kcal/mol per non-hydrogen atom). Twenty crystal structures of BRPF1/ligand complexes show structural conservation in the acetyllysine binding site, common binding motifs, and unusual interactions (e.g., the replacement of a conserved water molecule). The structural information is useful for the design of chemical probes.

PubMed: 27167503
DOI: 10.1021/acs.jmedchem.6b00215

Experimental method

X-RAY DIFFRACTION (1.45 Å)