Calcium in PDB 5i89: Crystal Structure of the Bromodomain of Human Crebbp Bound to the Benzodiazepinone G02857790

The structure of Crystal Structure of the Bromodomain of Human Crebbp Bound to the Benzodiazepinone G02857790, PDB code: 5i89 was solved by J.W.Setser, F.Poy, S.F.Bellon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.13 / 1.07
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	94.283, 34.321, 40.005, 90.00, 106.82, 90.00
R / Rfree (%)	11.7 / 13.7

The binding sites of Calcium atom in the Crystal Structure of the Bromodomain of Human Crebbp Bound to the Benzodiazepinone G02857790 (pdb code 5i89). 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 the Bromodomain of Human Crebbp Bound to the Benzodiazepinone G02857790, PDB code: 5i89:

Calcium binding site 1 out of 1 in the Crystal Structure of the Bromodomain of Human Crebbp Bound to the Benzodiazepinone G02857790


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 the Bromodomain of Human Crebbp Bound to the Benzodiazepinone G02857790 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1202 b:8.7 occ:0.64 O A:HOH1314 2.4 12.6 1.0 O A:HOH1481 2.4 52.5 1.0 O A:HOH1463 2.4 23.9 1.0 O A:ASP1105 2.4 8.4 1.0 O A:HOH1363 2.5 14.2 1.0 O A:HOH1422 2.5 15.9 1.0 C A:ASP1105 3.6 7.2 1.0 OE1 A:GLU1107 4.1 8.0 1.0 N A:ASP1105 4.1 7.8 1.0 CA A:ASP1105 4.5 7.6 1.0 N A:PRO1106 4.5 7.2 1.0 CD A:PRO1106 4.5 8.0 1.0 OE2 A:GLU1107 4.6 10.3 1.0 O A:HOH1538 4.7 12.4 1.0 O A:HOH1471 4.7 27.2 1.0 CD A:GLU1107 4.8 7.6 1.0 OE1 A:GLN1104 4.8 10.1 1.0 O A:HOH1318 4.8 27.0 1.0 NZ A:LYS1180 4.9 18.0 0.5 CB A:ASP1105 5.0 9.7 1.0

A.M.Taylor, A.Cote, M.C.Hewitt, R.Pastor, Y.Leblanc, C.G.Nasveschuk, F.A.Romero, T.D.Crawford, N.Cantone, H.Jayaram, J.Setser, J.Murray, M.H.Beresini, G.De Leon Boenig, Z.Chen, A.R.Conery, R.T.Cummings, L.A.Dakin, E.M.Flynn, O.W.Huang, S.Kaufman, P.J.Keller, J.R.Kiefer, T.Lai, Y.Li, J.Liao, W.Liu, H.Lu, E.Pardo, V.Tsui, J.Wang, Y.Wang, Z.Xu, F.Yan, D.Yu, L.Zawadzke, X.Zhu, X.Zhu, R.J.Sims, A.G.Cochran, S.Bellon, J.E.Audia, S.Magnuson, B.K.Albrecht. Fragment-Based Discovery of A Selective and Cell-Active Benzodiazepinone Cbp/EP300 Bromodomain Inhibitor (Cpi-637). Acs Med.Chem.Lett. V. 7 531 2016.
ISSN: ISSN 1948-5875
PubMed: 27190605
DOI: 10.1021/ACSMEDCHEMLETT.6B00075