Fluorine in PDB 6viw: BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18

The structure of BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18, PDB code: 6viw was solved by K.L.Longenecker, C.H.Park, W.Qiu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	122.56 / 2.43
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	141.520, 141.520, 134.760, 90.00, 90.00, 120.00
R / Rfree (%)	22 / 23.2

The binding sites of Fluorine atom in the BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18 (pdb code 6viw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18, PDB code: 6viw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:92.0 occ:1.00 F33 A:QYV201 0.0 92.0 1.0 C12 A:QYV201 1.3 91.7 1.0 C7 A:QYV201 2.3 91.5 1.0 C3 A:QYV201 2.4 91.3 1.0 F33 B:QYV201 2.7 96.2 1.0 C12 B:QYV201 2.9 95.7 1.0 C7 B:QYV201 3.4 95.3 1.0 C3 B:QYV201 3.5 95.4 1.0 C13 A:QYV201 3.6 91.0 1.0 C1 A:QYV201 3.6 90.8 1.0 O B:HOH361 4.0 82.7 1.0 C11 A:QYV201 4.1 90.5 1.0 C13 B:QYV201 4.3 95.1 1.0 C1 B:QYV201 4.3 95.0 1.0 CZ2 B:TRP81 4.6 57.8 1.0 F34 A:QYV201 4.7 90.9 1.0 CH2 B:TRP81 4.7 58.2 1.0 C11 B:QYV201 4.7 94.3 1.0

Fluorine binding site 2 out of 6 in the BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:90.9 occ:1.00 F34 A:QYV201 0.0 90.9 1.0 C13 A:QYV201 1.3 91.0 1.0 C7 A:QYV201 2.3 91.5 1.0 C11 A:QYV201 2.4 90.5 1.0 O32 A:QYV201 2.7 89.4 1.0 CG A:PRO82 3.1 63.6 1.0 CD1 A:ILE146 3.4 74.5 1.0 CB A:PRO82 3.5 63.1 1.0 C10 A:QYV201 3.6 88.8 1.0 C12 A:QYV201 3.6 91.7 1.0 C1 A:QYV201 3.6 90.8 1.0 CH2 A:TRP81 3.7 62.1 1.0 SD A:MET149 3.8 78.6 1.0 CZ2 A:TRP81 3.8 62.2 1.0 C2 A:QYV201 3.9 89.5 1.0 C3 A:QYV201 4.1 91.3 1.0 CE A:MET149 4.2 75.3 1.0 CZ3 A:TRP81 4.4 62.0 1.0 CG1 A:ILE146 4.6 74.0 1.0 C8 A:QYV201 4.6 87.9 1.0 CD A:PRO82 4.6 62.6 1.0 CE2 A:TRP81 4.6 62.5 1.0 F33 A:QYV201 4.7 92.0 1.0 CB A:ILE146 4.8 73.7 1.0 CA A:PRO82 4.9 62.7 1.0 C18 A:QYV201 4.9 85.1 1.0

Fluorine binding site 3 out of 6 in the BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:96.2 occ:1.00 F33 B:QYV201 0.0 96.2 1.0 C12 B:QYV201 1.4 95.7 1.0 C7 B:QYV201 2.3 95.3 1.0 C3 B:QYV201 2.4 95.4 1.0 F33 A:QYV201 2.7 92.0 1.0 CB B:ASP145 3.6 75.9 1.0 C13 B:QYV201 3.6 95.1 1.0 O B:HOH361 3.6 82.7 1.0 C1 B:QYV201 3.6 95.0 1.0 C12 A:QYV201 3.9 91.7 1.0 SD B:MET149 4.0 69.3 1.0 C11 B:QYV201 4.1 94.3 1.0 CG B:ASP145 4.2 82.4 1.0 OD2 B:ASP145 4.2 84.8 1.0 C3 A:QYV201 4.5 91.3 1.0 F34 B:QYV201 4.7 96.0 1.0 CA B:ASP145 4.8 72.9 1.0 C B:ASP145 4.8 70.5 1.0 CE B:MET149 4.9 67.1 1.0 N B:ILE146 5.0 67.8 1.0

Fluorine binding site 4 out of 6 in the BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:96.0 occ:1.00 F34 B:QYV201 0.0 96.0 1.0 C13 B:QYV201 1.3 95.1 1.0 C7 B:QYV201 2.3 95.3 1.0 C11 B:QYV201 2.3 94.3 1.0 C10 B:QYV201 2.7 92.4 1.0 CG B:PRO82 2.8 59.9 1.0 O32 B:QYV201 2.8 93.1 1.0 CB B:PRO82 2.8 59.5 1.0 C2 B:QYV201 2.8 92.8 1.0 CH2 B:TRP81 3.4 58.2 1.0 C8 B:QYV201 3.5 91.7 1.0 C12 B:QYV201 3.6 95.7 1.0 CD1 B:ILE146 3.6 66.4 1.0 C1 B:QYV201 3.6 95.0 1.0 C4 B:QYV201 3.7 93.0 1.0 CZ3 B:TRP81 3.8 58.3 1.0 CZ2 B:TRP81 3.8 57.8 1.0 C3 B:QYV201 4.0 95.4 1.0 CA B:PRO82 4.1 59.2 1.0 C5 B:QYV201 4.2 92.4 1.0 CD B:PRO82 4.2 58.8 1.0 C14 B:QYV201 4.2 93.3 1.0 C18 B:QYV201 4.3 90.3 1.0 CE3 B:TRP81 4.5 58.0 1.0 CE2 B:TRP81 4.5 58.2 1.0 SD B:MET149 4.5 69.3 1.0 CE B:MET149 4.6 67.1 1.0 F33 B:QYV201 4.7 96.2 1.0 N B:PRO82 4.7 60.2 1.0 CG1 B:ILE146 4.7 66.0 1.0 C17 B:QYV201 4.7 89.4 1.0 CD2 B:TRP81 4.8 57.7 1.0

Fluorine binding site 5 out of 6 in the BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:97.4 occ:1.00 F33 C:QYV201 0.0 97.4 1.0 C12 C:QYV201 1.4 96.6 1.0 C3 C:QYV201 2.3 96.2 1.0 C7 C:QYV201 2.4 95.8 1.0 C1 C:QYV201 3.6 95.4 1.0 C13 C:QYV201 3.6 95.1 1.0 C11 C:QYV201 4.1 94.6 1.0 F34 C:QYV201 4.7 94.7 1.0

Fluorine binding site 6 out of 6 in the BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of BRD4_BROMODOMAIN1 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:94.7 occ:1.00 F34 C:QYV201 0.0 94.7 1.0 C13 C:QYV201 1.3 95.1 1.0 C11 C:QYV201 2.4 94.6 1.0 C7 C:QYV201 2.4 95.8 1.0 O32 C:QYV201 2.7 93.2 1.0 CG C:PRO82 3.3 74.5 1.0 C10 C:QYV201 3.5 91.9 1.0 C12 C:QYV201 3.6 96.6 1.0 C1 C:QYV201 3.6 95.4 1.0 CD1 C:ILE146 3.7 91.3 1.0 CB C:PRO82 3.7 74.1 1.0 CH2 C:TRP81 3.8 75.6 1.0 C2 C:QYV201 3.8 91.9 1.0 CZ2 C:TRP81 3.8 75.7 1.0 SD C:MET149 3.9 88.0 1.0 C3 C:QYV201 4.1 96.2 1.0 CE C:MET149 4.4 87.0 1.0 C8 C:QYV201 4.5 91.0 1.0 CZ3 C:TRP81 4.6 75.3 1.0 CE2 C:TRP81 4.6 75.3 1.0 F33 C:QYV201 4.7 97.4 1.0 CG1 C:ILE146 4.8 90.2 1.0 CD C:PRO82 4.8 72.8 1.0 CB C:ILE146 4.8 89.6 1.0 C18 C:QYV201 5.0 89.7 1.0

G.S.Sheppard, L.Wang, S.D.Fidanze, L.A.Hasvold, D.Liu, J.K.Pratt, C.H.Park, K.L.Longenecker, W.Qiu, M.Torrent, P.Kovar, M.Bui, E.J.Faivre, X.Huang, X.Lin, D.Wilcox, L.Zhang, Y.Shen, D.H.Albert, T.J.Magoc, G.Rajaraman, W.M.Kati, K.F.Mcdaniel. Discovery of N-Ethyl-4-[2-(4-Fluoro-2,6-Dimethyl-Phenoxy) -5-(1-Hydroxy-1-Methyl-Ethyl) Phenyl]-6-Methyl-7-Oxo-1H-Pyrrolo[2, 3-C]Pyridine-2-Carboxamide (Abbv-744), A Bet Bromodomain Inhibitor with Selectivity For the Second Bromodomain. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32324999
DOI: 10.1021/ACS.JMEDCHEM.0C00628