Chlorine in PDB 4c66: Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford A Clinical Candidate Inhibitor of the Bet Bromodomains

The structure of Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford A Clinical Candidate Inhibitor of the Bet Bromodomains, PDB code: 4c66 was solved by C.Chung, O.Mirguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.67 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.464, 44.664, 78.664, 90.00, 90.00, 90.00
R / Rfree (%)	21.739 / 26.561

The binding sites of Chlorine atom in the Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford A Clinical Candidate Inhibitor of the Bet Bromodomains (pdb code 4c66). 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 Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford A Clinical Candidate Inhibitor of the Bet Bromodomains, PDB code: 4c66:

Chlorine binding site 1 out of 1 in the Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford A Clinical Candidate Inhibitor of the Bet Bromodomains


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford A Clinical Candidate Inhibitor of the Bet Bromodomains within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1168 b:49.5 occ:1.00 CL A:H4C1168 0.0 49.5 1.0 C16 A:H4C1168 1.7 36.0 1.0 C15 A:H4C1168 2.7 36.3 1.0 C11 A:H4C1168 2.7 25.6 1.0 C10 A:H4C1168 3.1 25.8 1.0 N3 A:H4C1168 3.1 27.3 1.0 O A:HOH2103 3.5 27.0 1.0 O A:HOH2067 3.8 31.4 1.0 C14 A:H4C1168 4.0 30.1 1.0 C12 A:H4C1168 4.0 24.6 1.0 C4 A:H4C1168 4.1 23.1 1.0 C9 A:H4C1168 4.2 25.4 1.0 O A:HOH2064 4.3 35.4 1.0 C3 A:H4C1168 4.4 22.2 1.0 C13 A:H4C1168 4.5 27.8 1.0 O A:HOH2108 4.6 23.6 1.0 CD2 A:LEU92 4.8 22.4 1.0

O.Mirguet, R.Gosmini, J.Toum, C.Clement, M.Barnathan, J.Brusq, J.E.Mordaunt, R.Grimes, M.Crowe, O.Pineau, M.Ajakane, A.Daugan, P.Jeffrey, L.Cutler, A.Haynes, N.Smithers, C.Chung, P.Bamborough, I.J.Uings, T.Lewis, J.Witherington, N.Parr, R.Prinjha, E.Nicodeme. Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford A Clinical Candidate Inhibitor of the Bet Bromodomains. J.Med.Chem. V. 56 7501 2013.
ISSN: ISSN 0022-2623
PubMed: 24015967
DOI: 10.1021/JM401088K