Chlorine in PDB 8d8i: Crystal Structure of Reverb Alpha in Complex with Synthetic Agonist

The structure of Crystal Structure of Reverb Alpha in Complex with Synthetic Agonist, PDB code: 8d8i was solved by C.Ronin, F.Ciesielski, L.Hegazy, P.T.Burris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.03 / 2.50
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	115.073, 115.073, 107.32, 90, 90, 120
R / Rfree (%)	20.5 / 24

The binding sites of Chlorine atom in the Crystal Structure of Reverb Alpha in Complex with Synthetic Agonist (pdb code 8d8i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Reverb Alpha in Complex with Synthetic Agonist, PDB code: 8d8i:

Chlorine binding site 1 out of 1 in the Crystal Structure of Reverb Alpha in Complex with Synthetic Agonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Reverb Alpha in Complex with Synthetic Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4000 b:65.7 occ:0.88 CL1 A:QFX4000 0.0 65.7 0.9 C5 A:QFX4000 1.7 64.3 0.9 N2 A:QFX4000 2.7 63.7 0.9 N4 A:QFX4000 2.8 63.6 0.9 N1 A:QFX4000 3.1 63.3 0.9 CD2 A:PHE439 3.5 86.9 1.0 CB A:PHE443 3.5 78.5 1.0 O A:PHE439 3.5 85.7 1.0 N A:PHE443 3.6 79.3 1.0 CE2 A:PHE439 3.6 87.5 1.0 CA A:PHE443 3.7 78.8 1.0 CD1 A:PHE443 3.7 79.6 1.0 C4 A:QFX4000 3.9 63.2 0.9 N3 A:QFX4000 3.9 63.4 0.9 CG A:PHE439 4.0 85.8 1.0 CB A:SER442 4.0 84.1 1.0 CG A:PHE443 4.1 79.0 1.0 CZ A:PHE439 4.2 87.3 1.0 C A:SER442 4.2 80.6 1.0 CA A:PHE439 4.3 85.6 1.0 C A:PHE439 4.3 85.5 1.0 CE2 A:PHE484 4.4 62.1 1.0 C1 A:QFX4000 4.5 63.0 0.9 CD1 A:PHE439 4.5 86.6 1.0 CE1 A:PHE439 4.6 87.4 1.0 CZ A:PHE484 4.6 62.0 1.0 CB A:PHE439 4.6 85.2 1.0 CA A:SER442 4.7 82.4 1.0 CD2 A:PHE497 4.8 81.8 1.0 CG A:PHE497 4.9 81.5 1.0 O A:SER442 4.9 80.4 1.0 CE1 A:PHE443 4.9 80.2 1.0 CE2 A:PHE497 5.0 82.0 1.0

M.H.Murray, A.C.Valfort, T.Koelblen, C.Ronin, F.Ciesielski, A.Chatterjee, G.B.Veerakanellore, B.Elgendy, J.K.Walker, L.Hegazy, T.P.Burris. Structural Basis of Synthetic Agonist Activation of the Nuclear Receptor Rev-Erb. Nat Commun V. 13 7131 2022.
ISSN: ESSN 2041-1723
PubMed: 36414641
DOI: 10.1038/S41467-022-34892-4