Calcium in PDB 6s4b: Crystal Structure of BRD4(1) Bound to Inhibitor BUX1 (8)

The structure of Crystal Structure of BRD4(1) Bound to Inhibitor BUX1 (8), PDB code: 6s4b was solved by M.Huegle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.17 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.238, 46.748, 57.080, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 19.5

The binding sites of Calcium atom in the Crystal Structure of BRD4(1) Bound to Inhibitor BUX1 (8) (pdb code 6s4b). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of BRD4(1) Bound to Inhibitor BUX1 (8), PDB code: 6s4b:

Calcium binding site 1 out of 1 in the Crystal Structure of BRD4(1) Bound to Inhibitor BUX1 (8)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of BRD4(1) Bound to Inhibitor BUX1 (8) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:43.1 occ:0.40 O A:ASN140 2.2 23.3 1.0 O A:TYR137 2.3 23.2 1.0 O A:HOH428 3.0 36.4 1.0 C A:ASN140 3.4 23.8 1.0 C A:TYR137 3.5 22.6 1.0 O A:HOH480 4.1 33.9 1.0 CA A:LYS141 4.1 24.7 1.0 O A:ILE138 4.1 22.7 1.0 N A:LYS141 4.2 23.5 1.0 CA A:TYR137 4.3 20.0 1.0 C A:ILE138 4.3 20.6 1.0 N A:ASN140 4.4 18.9 1.0 N A:ILE138 4.4 19.0 1.0 CA A:ILE138 4.5 21.9 1.0 CA A:ASN140 4.6 19.9 1.0 CD A:PRO142 4.6 27.5 1.0 CD A:LYS141 4.7 38.4 1.0 C A:LYS141 4.8 23.9 1.0 CB A:TYR137 4.9 18.2 1.0

M.Huegle, P.Regenass, R.Warstat, H.Hau, K.Schmidtkunz, X.Lucas, D.Wohlwend, O.Einsle, M.Jung, B.Breit, S.Gunther. 4-Acyl Pyrroles As Dual Bet-BRD7/9 Bromodomain Inhibitors Address Beti Insensitive Human Cancer Cell Lines J.Med.Chem. 2020.
ISSN: ISSN 0022-2623