Bromine in PDB 5mqe: Crystal Structure of Crebbp Bromodomain Complexed with CBP006

All present enzymatic activity of Crystal Structure of Crebbp Bromodomain Complexed with CBP006:
2.3.1.48;

The structure of Crystal Structure of Crebbp Bromodomain Complexed with CBP006, PDB code: 5mqe was solved by J.Zhu, D.Spiliotopoulos, A.Caflisch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.38 / 1.65
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	122.373, 122.373, 39.952, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 22.5

The binding sites of Bromine atom in the Crystal Structure of Crebbp Bromodomain Complexed with CBP006 (pdb code 5mqe). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Crebbp Bromodomain Complexed with CBP006, PDB code: 5mqe:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Crebbp Bromodomain Complexed with CBP006


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Crebbp Bromodomain Complexed with CBP006 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1201 b:26.9 occ:1.00 BR A:PKU1201 0.0 26.9 1.0 CAI A:PKU1201 2.0 16.6 1.0 CAD A:PKU1201 2.9 23.1 1.0 CAE A:PKU1201 3.0 19.1 1.0 O A:HOH1424 3.9 36.5 1.0 CD2 A:LEU1120 3.9 35.3 1.0 CD1 A:LEU1120 3.9 30.0 1.0 NAG A:PKU1201 4.0 17.0 1.0 CAJ A:PKU1201 4.1 17.6 1.0 CB A:LEU1120 4.1 26.8 1.0 CD1 A:ILE1122 4.2 19.0 1.0 CG A:LEU1120 4.2 26.6 1.0 CG2 A:ILE1122 4.7 23.1 1.0 O A:HOH1427 4.7 29.8 1.0 O A:HOH1428 4.8 38.4 1.0 CG1 A:ILE1122 4.8 25.5 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Crebbp Bromodomain Complexed with CBP006


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Crebbp Bromodomain Complexed with CBP006 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1201 b:40.9 occ:1.00 BR B:PKU1201 0.0 40.9 1.0 CAI B:PKU1201 2.0 27.4 1.0 CAD B:PKU1201 2.9 31.2 1.0 CAE B:PKU1201 3.0 32.7 1.0 CB B:LEU1120 4.0 47.8 1.0 NAG B:PKU1201 4.0 26.4 1.0 CAJ B:PKU1201 4.1 30.6 1.0 O B:LEU1120 4.2 47.6 1.0 CD1 B:LEU1120 4.2 39.4 1.0 CD1 B:ILE1122 4.2 37.9 1.0 CG2 B:ILE1122 4.3 42.2 1.0 O B:HOH1363 4.3 40.2 1.0 CG1 B:ILE1122 4.4 39.4 1.0 O B:HOH1370 4.7 43.1 1.0 CG B:LEU1120 4.7 44.3 1.0 C B:LEU1120 5.0 52.2 1.0

D.Spiliotopoulos, J.Zhu, E.C.Wamhoff, N.Deerain, J.R.Marchand, J.Aretz, C.Rademacher, A.Caflisch. Virtual Screen to uc(Nmr) (VS2NMR): Discovery of Fragment Hits For the Cbp Bromodomain. Bioorg. Med. Chem. Lett. V. 27 2472 2017.
ISSN: ESSN 1464-3405
PubMed: 28410781
DOI: 10.1016/J.BMCL.2017.04.001