Fluorine in PDB 5uex: BRD4_BD2_A-1497627

The structure of BRD4_BD2_A-1497627, PDB code: 5uex was solved by C.H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.76 / 2.29
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	52.244, 74.421, 33.333, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 27.9

The binding sites of Fluorine atom in the BRD4_BD2_A-1497627 (pdb code 5uex). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the BRD4_BD2_A-1497627, PDB code: 5uex:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the BRD4_BD2_A-1497627


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BRD4_BD2_A-1497627 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:44.6 occ:1.00 F32 A:89D501 0.0 44.6 1.0 C11 A:89D501 1.3 43.9 1.0 C4 A:89D501 2.3 44.0 1.0 C5 A:89D501 2.4 43.1 1.0 H4 A:89D501 2.6 44.1 1.0 H5 A:89D501 2.6 43.1 1.0 OE1 A:GLU438 3.0 64.4 1.0 CD A:GLU438 3.4 70.3 1.0 O A:HOH692 3.5 54.9 1.0 C12 A:89D501 3.6 42.7 1.0 C7 A:89D501 3.6 43.4 1.0 OE2 A:GLU438 3.7 67.4 1.0 C10 A:89D501 4.1 42.5 1.0 CB A:GLU438 4.2 36.5 1.0 CG A:GLU438 4.4 48.5 1.0 H181 A:89D501 4.7 43.2 1.0 F33 A:89D501 4.7 42.6 1.0 CE1 A:HIS437 4.7 40.8 1.0 C18 A:89D501 4.8 43.1 1.0

Fluorine binding site 2 out of 2 in the BRD4_BD2_A-1497627


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BRD4_BD2_A-1497627 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:42.6 occ:1.00 F33 A:89D501 0.0 42.6 1.0 C12 A:89D501 1.3 42.7 1.0 C5 A:89D501 2.3 43.1 1.0 C10 A:89D501 2.4 42.5 1.0 H5 A:89D501 2.6 43.1 1.0 O30 A:89D501 2.7 41.5 1.0 H2 A:89D501 3.0 40.9 1.0 C9 A:89D501 3.1 40.8 1.0 C2 A:89D501 3.2 40.8 1.0 CG A:PRO375 3.2 40.0 1.0 CB A:PRO375 3.4 35.5 1.0 C11 A:89D501 3.6 43.9 1.0 C7 A:89D501 3.6 43.4 1.0 CG2 A:VAL439 3.6 34.6 1.0 CH2 A:TRP374 3.7 38.4 1.0 CZ2 A:TRP374 3.8 38.3 1.0 CB A:VAL439 3.8 34.9 1.0 SD A:MET442 4.0 43.0 1.0 C6 A:89D501 4.0 39.9 1.0 C4 A:89D501 4.1 44.0 1.0 C1 A:89D501 4.3 40.6 1.0 CZ3 A:TRP374 4.3 37.8 1.0 CE A:MET442 4.4 39.7 1.0 CA A:VAL439 4.5 31.6 1.0 CE2 A:TRP374 4.5 39.0 1.0 CD A:PRO375 4.7 35.5 1.0 F32 A:89D501 4.7 44.6 1.0 C15 A:89D501 4.7 38.7 1.0 CA A:PRO375 4.7 33.7 1.0 H14 A:89D501 4.7 37.4 1.0 H1 A:89D501 4.8 40.5 1.0 H191 A:89D501 4.8 42.8 1.0 N A:VAL439 4.9 32.3 1.0 C3 A:89D501 4.9 40.1 1.0 C18 A:89D501 4.9 43.1 1.0 C14 A:89D501 5.0 37.4 1.0

L.Wang, J.K.Pratt, T.Soltwedel, G.S.Sheppard, S.D.Fidanze, D.Liu, L.A.Hasvold, R.A.Mantei, J.H.Holms, W.J.Mcclellan, M.D.Wendt, C.Wada, R.Frey, T.M.Hansen, R.Hubbard, C.H.Park, L.Li, T.J.Magoc, D.H.Albert, X.Lin, S.E.Warder, P.Kovar, X.Huang, D.Wilcox, R.Wang, G.Rajaraman, A.M.Petros, C.W.Hutchins, S.C.Panchal, C.Sun, S.W.Elmore, Y.Shen, W.M.Kati, K.F.Mcdaniel. Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles As Potent Bromodomain and Extra-Terminal Domain (Bet) Family Bromodomain Inhibitors. J. Med. Chem. V. 60 3828 2017.
ISSN: ISSN 1520-4804
PubMed: 28368119
DOI: 10.1021/ACS.JMEDCHEM.7B00017