Calcium in PDB 8aqn: Crystal Structure of Pparg and NCOR2 with Bay-4931, An Inverse Agonist (Compound 6C)

The structure of Crystal Structure of Pparg and NCOR2 with Bay-4931, An Inverse Agonist (Compound 6C), PDB code: 8aqn was solved by A.Friberg, D.L.Orsi, E.Pook, N.Braeuer, C.T.Lemke, T.Stellfeld, V.Puetter, J.Goldstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.74 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.92, 95.48, 103.23, 90, 90, 90
R / Rfree (%)	17.6 / 21.8

The binding sites of Calcium atom in the Crystal Structure of Pparg and NCOR2 with Bay-4931, An Inverse Agonist (Compound 6C) (pdb code 8aqn). 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 Pparg and NCOR2 with Bay-4931, An Inverse Agonist (Compound 6C), PDB code: 8aqn:

Calcium binding site 1 out of 1 in the Crystal Structure of Pparg and NCOR2 with Bay-4931, An Inverse Agonist (Compound 6C)


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 Pparg and NCOR2 with Bay-4931, An Inverse Agonist (Compound 6C) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca3002 b:19.1 occ:1.00 O3 C:GOL3001 2.4 19.2 1.0 O C:HOH3101 2.5 22.9 1.0 O C:HOH3111 3.0 39.1 1.0 C3 C:GOL3001 3.2 28.0 1.0 O2 C:GOL3001 3.5 32.4 1.0 C2 C:GOL3001 4.0 28.2 1.0 OXT C:TRP2365 4.4 24.1 1.0 C C:TRP2365 4.9 25.6 1.0 C1 C:GOL3001 4.9 26.4 1.0

D.L.Orsi, E.Pook, N.Brauer, A.Friberg, P.Lienau, C.T.Lemke, T.Stellfeld, U.Bruggemeier, V.Putter, H.Meyer, M.Baco, S.Tang, A.D.Cherniack, L.Westlake, S.A.Bender, M.Kocak, C.A.Strathdee, M.Meyerson, K.Eis, J.T.Goldstein. Discovery and Structure-Based Design of Potent Covalent Ppar Gamma Inverse-Agonists Bay-4931 and Bay-0069 . J.Med.Chem. V. 65 14843 2022.
ISSN: ISSN 0022-2623
PubMed: 36270630
DOI: 10.1021/ACS.JMEDCHEM.2C01379