Fluorine in PDB 7qxl: BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77

The structure of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77, PDB code: 7qxl was solved by A.Dalle Vedove, G.Cazzanelli, A.Caflisch, G.Lolli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.78 / 1.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.46, 34.96, 37.827, 90, 92.74, 90
R / Rfree (%)	16 / 18

The binding sites of Fluorine atom in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77 (pdb code 7qxl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77, PDB code: 7qxl:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:36.9 occ:1.00 F24 A:GGQ1901 0.0 36.9 1.0 C23 A:GGQ1901 1.4 35.6 1.0 F25 A:GGQ1901 2.2 36.9 1.0 F26 A:GGQ1901 2.2 36.8 1.0 C22 A:GGQ1901 2.4 31.8 1.0 H222 A:GGQ1901 2.5 38.1 1.0 H221 A:GGQ1901 2.6 38.1 1.0 O A:HOH2083 3.5 18.5 1.0 H101 A:GGQ1901 3.7 38.0 1.0 C21 A:GGQ1901 3.7 27.5 1.0 H211 A:GGQ1901 3.9 33.1 1.0 O A:HOH2038 3.9 25.9 1.0 H212 A:GGQ1901 4.1 33.1 1.0 HG21 A:VAL1879 4.2 18.4 1.0 HG23 A:VAL1879 4.2 18.4 1.0 C10 A:GGQ1901 4.6 31.6 1.0 CG2 A:VAL1879 4.7 15.3 1.0 C20 A:GGQ1901 4.9 23.9 1.0 HB A:VAL1879 4.9 17.2 1.0

Fluorine binding site 2 out of 6 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:36.9 occ:1.00 F25 A:GGQ1901 0.0 36.9 1.0 C23 A:GGQ1901 1.4 35.6 1.0 F24 A:GGQ1901 2.2 36.9 1.0 F26 A:GGQ1901 2.2 36.8 1.0 C22 A:GGQ1901 2.4 31.8 1.0 H211 A:GGQ1901 2.4 33.1 1.0 H101 A:GGQ1901 2.6 38.0 1.0 H222 A:GGQ1901 2.6 38.1 1.0 C21 A:GGQ1901 2.8 27.5 1.0 H221 A:GGQ1901 3.2 38.1 1.0 H212 A:GGQ1901 3.2 33.1 1.0 C10 A:GGQ1901 3.4 31.6 1.0 HG22 A:VAL1827 3.5 30.2 1.0 H101 A:GGQ1902 4.1 42.0 1.0 C20 A:GGQ1901 4.2 23.9 1.0 O A:LEU1826 4.3 17.6 1.0 S11 A:GGQ1901 4.4 33.4 1.0 CG2 A:VAL1827 4.4 25.2 1.0 HG13 A:VAL1827 4.5 28.9 1.0 C09 A:GGQ1901 4.5 29.0 1.0 H011 A:GGQ1901 4.7 23.4 1.0 HB3 A:LEU1826 4.7 20.4 1.0 HG21 A:VAL1827 4.7 30.2 1.0 C08 A:GGQ1901 4.8 24.9 1.0 C10 A:GGQ1902 4.8 35.0 1.0 HG21 A:VAL1879 4.8 18.4 1.0 HA A:VAL1827 4.9 24.9 1.0 HG23 A:VAL1827 4.9 30.2 1.0 H071 A:GGQ1902 5.0 45.5 1.0

Fluorine binding site 3 out of 6 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:36.8 occ:1.00 F26 A:GGQ1901 0.0 36.8 1.0 C23 A:GGQ1901 1.4 35.6 1.0 F24 A:GGQ1901 2.2 36.9 1.0 F25 A:GGQ1901 2.2 36.9 1.0 C22 A:GGQ1901 2.4 31.8 1.0 H221 A:GGQ1901 2.5 38.1 1.0 H212 A:GGQ1901 2.8 33.1 1.0 C21 A:GGQ1901 3.0 27.5 1.0 H222 A:GGQ1901 3.2 38.1 1.0 H211 A:GGQ1901 3.2 33.1 1.0 HG13 A:VAL1827 3.2 28.9 1.0 H011 A:GGQ1901 3.6 23.4 1.0 HG22 A:VAL1827 3.8 30.2 1.0 H013 A:GGQ1901 3.8 23.4 1.0 C01 A:GGQ1901 4.2 19.5 1.0 CG1 A:VAL1827 4.2 24.1 1.0 H101 A:GGQ1901 4.2 38.0 1.0 O A:HOH2038 4.3 25.9 1.0 HG11 A:VAL1827 4.4 28.9 1.0 HE2 A:PHE1872 4.4 20.4 1.0 HA A:VAL1827 4.4 24.9 1.0 C20 A:GGQ1901 4.4 23.9 1.0 CG2 A:VAL1827 4.6 25.2 1.0 HG21 A:VAL1827 4.7 30.2 1.0 HG12 A:VAL1827 4.8 28.9 1.0 H012 A:GGQ1901 4.8 23.4 1.0 CB A:VAL1827 4.8 23.3 1.0

Fluorine binding site 4 out of 6 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1902 b:45.1 occ:1.00 F24 A:GGQ1902 0.0 45.1 1.0 C23 A:GGQ1902 1.4 45.0 1.0 F26 A:GGQ1902 2.2 45.4 1.0 F25 A:GGQ1902 2.2 45.2 1.0 C22 A:GGQ1902 2.4 43.8 1.0 H222 A:GGQ1902 2.4 52.6 1.0 HB2 A:TRP1816 2.6 17.6 1.0 H142 A:GGQ1901 2.7 46.3 1.0 H221 A:GGQ1902 2.7 52.6 1.0 H152 A:GGQ1901 3.0 47.4 1.0 HE3 A:TRP1816 3.2 21.9 1.0 CB A:TRP1816 3.4 14.6 1.0 C14 A:GGQ1901 3.4 38.6 1.0 C15 A:GGQ1901 3.5 39.5 1.0 CE3 A:TRP1816 3.5 18.2 1.0 CG A:TRP1816 3.7 16.6 1.0 CD2 A:TRP1816 3.7 17.8 1.0 HB3 A:TRP1816 3.7 17.6 1.0 C21 A:GGQ1902 3.7 41.9 1.0 H141 A:GGQ1901 3.8 46.3 1.0 H211 A:GGQ1902 3.8 50.2 1.0 N16 A:GGQ1901 3.8 39.7 1.0 H012 A:GGQ1902 4.1 47.6 1.0 O A:HOH2005 4.2 46.2 1.0 H212 A:GGQ1902 4.2 50.2 1.0 H161 A:GGQ1901 4.3 47.6 1.0 H181 A:GGQ1901 4.4 45.9 1.0 H151 A:GGQ1901 4.4 47.4 1.0 CZ3 A:TRP1816 4.5 19.1 1.0 CA A:TRP1816 4.6 13.3 1.0 N13 A:GGQ1901 4.6 37.0 1.0 CD1 A:TRP1816 4.7 18.2 1.0 HA A:TRP1816 4.7 16.0 1.0 HZ3 A:TRP1816 4.7 23.0 1.0 CE2 A:TRP1816 4.8 19.4 1.0 C18 A:GGQ1901 4.8 38.2 1.0 O A:TRP1816 4.8 13.7 1.0 C20 A:GGQ1902 4.8 39.8 1.0 C A:TRP1816 4.9 12.6 1.0 C17 A:GGQ1901 4.9 39.2 1.0

Fluorine binding site 5 out of 6 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1902 b:45.2 occ:1.00 F25 A:GGQ1902 0.0 45.2 1.0 C23 A:GGQ1902 1.4 45.0 1.0 F26 A:GGQ1902 2.2 45.4 1.0 F24 A:GGQ1902 2.2 45.1 1.0 H211 A:GGQ1902 2.4 50.2 1.0 C22 A:GGQ1902 2.4 43.8 1.0 H142 A:GGQ1901 2.8 46.3 1.0 H222 A:GGQ1902 2.9 52.6 1.0 C21 A:GGQ1902 2.9 41.9 1.0 H181 A:GGQ1901 2.9 45.9 1.0 N16 A:GGQ1901 3.1 39.7 1.0 H181 A:GGQ1902 3.2 48.1 1.0 H221 A:GGQ1902 3.2 52.6 1.0 H171 A:GGQ1902 3.2 48.8 1.0 H212 A:GGQ1902 3.4 50.2 1.0 C14 A:GGQ1901 3.5 38.6 1.0 H152 A:GGQ1901 3.6 47.4 1.0 C15 A:GGQ1901 3.6 39.5 1.0 O A:HOH2005 3.6 46.2 1.0 C18 A:GGQ1901 3.6 38.2 1.0 H161 A:GGQ1901 3.6 47.6 1.0 N19 A:GGQ1902 3.6 36.0 1.0 C17 A:GGQ1901 3.7 39.2 1.0 H171 A:GGQ1901 3.8 47.0 1.0 C18 A:GGQ1902 3.8 40.0 1.0 C17 A:GGQ1902 3.9 40.7 1.0 N13 A:GGQ1902 4.1 38.7 1.0 N13 A:GGQ1901 4.1 37.0 1.0 C20 A:GGQ1902 4.2 39.8 1.0 C12 A:GGQ1902 4.2 36.4 1.0 H141 A:GGQ1901 4.3 46.3 1.0 H172 A:GGQ1902 4.4 48.8 1.0 HE3 A:TRP1816 4.4 21.9 1.0 H182 A:GGQ1901 4.4 45.9 1.0 C09 A:GGQ1902 4.5 36.3 1.0 H151 A:GGQ1901 4.5 47.4 1.0 H172 A:GGQ1901 4.6 47.0 1.0 H182 A:GGQ1902 4.7 48.1 1.0 HB2 A:TRP1816 4.7 17.6 1.0 C08 A:GGQ1902 4.7 38.0 1.0 CE3 A:TRP1816 4.7 18.2 1.0 H012 A:GGQ1902 4.8 47.6 1.0

Fluorine binding site 6 out of 6 in the BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of BAZ2A Bromodomain in Complex with Acetylpyrrole Derivative Compound 77 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1902 b:45.4 occ:1.00 F26 A:GGQ1902 0.0 45.4 1.0 C23 A:GGQ1902 1.4 45.0 1.0 F24 A:GGQ1902 2.2 45.1 1.0 F25 A:GGQ1902 2.2 45.2 1.0 C22 A:GGQ1902 2.3 43.8 1.0 H221 A:GGQ1902 2.3 52.6 1.0 H222 A:GGQ1902 3.1 52.6 1.0 C21 A:GGQ1902 3.2 41.9 1.0 H212 A:GGQ1902 3.2 50.2 1.0 H211 A:GGQ1902 3.3 50.2 1.0 H012 A:GGQ1902 4.0 47.6 1.0 O A:HOH2005 4.3 46.2 1.0 H142 A:GGQ1901 4.4 46.3 1.0 H181 A:GGQ1902 4.4 48.1 1.0 HB2 A:TRP1816 4.5 17.6 1.0 H171 A:GGQ1902 4.6 48.8 1.0 H152 A:GGQ1901 4.6 47.4 1.0 C20 A:GGQ1902 4.7 39.8 1.0 H013 A:GGQ1902 4.8 47.6 1.0 N16 A:GGQ1901 4.8 39.7 1.0 C01 A:GGQ1902 4.8 39.7 1.0

A.Dalle Vedove, G.Cazzanelli, L.Batiste, J.R.Marchand, D.Spiliotopoulos, J.Corsi, V.G.D'agostino, A.Caflisch, G.Lolli. Identification of A BAZ2A-Bromodomain Hit Compound By Fragment Growing. Acs Med.Chem.Lett. V. 13 1434 2022.
ISSN: ISSN 1948-5875
PubMed: 36105334
DOI: 10.1021/ACSMEDCHEMLETT.2C00173