PDBsum entry 5ev9

DNA binding protein

PDB id: 5ev9

Contents

Protein chain

112 a.a.

Ligands

5SB

NO3

Waters ×126

PDB id:

5ev9

Name:

DNA binding protein

Title:

Crystal structure of the human brpf1 bromodomain in complex with seed15

Structure:

Peregrin. Chain: a. Fragment: unp residues 626-740. Synonym: bromodomain and phd finger-containing protein 1,protein br140. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: brpf1, br140. Expressed in: escherichia coli. Expression_system_taxid: 562

Resolution:

1.45Å R-factor: 0.190 R-free: 0.221

Authors:

J.Zhu,A.Caflisch

Key ref:

J.Zhu and A.Caflisch (2016). 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. PubMed id: 27167503 DOI: 10.1021/acs.jmedchem.6b00215

Date:

19-Nov-15 Release date: 08-Jun-16

Protein chain

P55201  (BRPF1_HUMAN) -  Peregrin from Homo sapiens

Seq: 1214 a.a.

Struc: 112 a.a.

Enzyme reactions

• Enzyme class: E.C.?

DOI no: 10.1021/acs.jmedchem.6b00215

J Med Chem 59:5555-5561 (2016)

PubMed id: 27167503

Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.

J.Zhu, A.Caflisch.

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.