Fluorine in PDB 6vix: BRD4_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18

The structure of BRD4_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18, PDB code: 6vix 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)	82.94 / 2.12
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.420, 40.710, 86.300, 90.00, 106.05, 90.00
R / Rfree (%)	19.6 / 23

The binding sites of Fluorine atom in the BRD4_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 (pdb code 6vix). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the BRD4_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18, PDB code: 6vix:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the BRD4_BROMODOMAIN2 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_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:42.4 occ:1.00 F33 A:QYV501 0.0 42.4 1.0 C12 A:QYV501 1.3 41.2 1.0 C3 A:QYV501 2.3 40.5 1.0 C7 A:QYV501 2.3 40.9 1.0 CB C:ALA371 3.3 35.0 1.0 O A:HOH660 3.4 54.9 1.0 C13 A:QYV501 3.6 41.2 1.0 OE1 A:GLU438 3.6 65.1 1.0 C1 A:QYV501 3.6 40.2 1.0 O C:HOH612 3.6 43.1 1.0 C11 A:QYV501 4.1 39.8 1.0 CA C:ALA371 4.1 34.6 1.0 N C:ALA371 4.3 35.6 1.0 O A:HOH651 4.3 43.8 1.0 CE1 A:HIS437 4.4 40.8 1.0 CB A:GLU438 4.5 41.9 1.0 CD A:GLU438 4.7 63.4 1.0 F34 A:QYV501 4.7 42.7 1.0 NE2 A:HIS437 4.8 41.1 1.0

Fluorine binding site 2 out of 8 in the BRD4_BROMODOMAIN2 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_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:42.7 occ:1.00 F34 A:QYV501 0.0 42.7 1.0 C13 A:QYV501 1.3 41.2 1.0 C7 A:QYV501 2.3 40.9 1.0 C11 A:QYV501 2.4 39.8 1.0 O32 A:QYV501 2.8 37.8 1.0 CH2 A:TRP374 3.6 26.9 1.0 C12 A:QYV501 3.6 41.2 1.0 SD A:MET442 3.6 40.5 1.0 C1 A:QYV501 3.6 40.2 1.0 CZ2 A:TRP374 3.7 27.0 1.0 CG A:PRO375 3.7 27.3 1.0 CB A:VAL439 3.7 33.0 1.0 C10 A:QYV501 3.8 35.2 1.0 CG2 A:VAL439 3.9 33.0 1.0 C3 A:QYV501 4.1 40.5 1.0 CA A:VAL439 4.1 32.9 1.0 CB A:PRO375 4.2 27.1 1.0 CE A:MET442 4.3 35.6 1.0 N A:VAL439 4.3 34.4 1.0 C2 A:QYV501 4.3 34.2 1.0 CZ3 A:TRP374 4.4 27.1 1.0 CE2 A:TRP374 4.6 26.5 1.0 F33 A:QYV501 4.7 42.4 1.0 C8 A:QYV501 4.7 33.9 1.0 C18 A:QYV501 4.8 33.0 1.0 CE1 A:HIS437 4.9 40.8 1.0

Fluorine binding site 3 out of 8 in the BRD4_BROMODOMAIN2 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_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:32.7 occ:1.00 F33 B:QYV501 0.0 32.7 1.0 C12 B:QYV501 1.3 31.9 1.0 C7 B:QYV501 2.3 31.8 1.0 C3 B:QYV501 2.4 30.9 1.0 OE1 B:GLU438 3.2 62.0 1.0 C13 B:QYV501 3.6 32.1 1.0 C1 B:QYV501 3.6 30.7 1.0 C11 B:QYV501 4.1 31.2 1.0 CD B:GLU438 4.2 60.2 1.0 CB B:GLU438 4.6 40.3 1.0 O B:HOH666 4.6 56.0 1.0 F34 B:QYV501 4.7 33.1 1.0 CE1 B:HIS437 4.8 44.1 1.0 CG B:GLU438 4.9 48.8 1.0

Fluorine binding site 4 out of 8 in the BRD4_BROMODOMAIN2 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_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:33.1 occ:1.00 F34 B:QYV501 0.0 33.1 1.0 C13 B:QYV501 1.3 32.1 1.0 C7 B:QYV501 2.3 31.8 1.0 C11 B:QYV501 2.4 31.2 1.0 O32 B:QYV501 2.7 30.9 1.0 CG B:PRO375 3.1 24.9 1.0 CH2 B:TRP374 3.3 26.9 1.0 CZ2 B:TRP374 3.3 26.9 1.0 C12 B:QYV501 3.6 31.9 1.0 CB B:PRO375 3.6 24.4 1.0 SD B:MET442 3.6 32.1 1.0 C1 B:QYV501 3.6 30.7 1.0 C10 B:QYV501 3.6 30.9 1.0 CG2 B:VAL439 3.8 32.2 1.0 CB B:VAL439 4.0 31.6 1.0 C3 B:QYV501 4.1 30.9 1.0 CZ3 B:TRP374 4.1 26.9 1.0 C2 B:QYV501 4.2 30.6 1.0 CE2 B:TRP374 4.2 26.4 1.0 CE B:MET442 4.3 36.9 1.0 CA B:VAL439 4.4 31.2 1.0 C8 B:QYV501 4.5 30.8 1.0 CD B:PRO375 4.5 23.6 1.0 F33 B:QYV501 4.7 32.7 1.0 C18 B:QYV501 4.7 31.1 1.0 N B:VAL439 4.8 31.9 1.0 CA B:PRO375 4.8 24.2 1.0 CE3 B:TRP374 4.9 26.1 1.0 CD2 B:TRP374 5.0 25.4 1.0

Fluorine binding site 5 out of 8 in the BRD4_BROMODOMAIN2 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_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:37.4 occ:1.00 F33 C:QYV501 0.0 37.4 1.0 C12 C:QYV501 1.3 37.2 1.0 C7 C:QYV501 2.3 37.1 1.0 C3 C:QYV501 2.3 36.9 1.0 CB A:TRP374 3.1 26.0 1.0 CE2 A:TYR377 3.4 28.2 1.0 CB C:GLU438 3.6 32.1 1.0 C13 C:QYV501 3.6 37.5 1.0 C1 C:QYV501 3.6 36.8 1.0 CG C:GLU438 3.8 35.5 1.0 CD2 A:TYR377 4.0 27.4 1.0 C11 C:QYV501 4.1 37.2 1.0 CG A:TRP374 4.1 26.1 1.0 CA A:TRP374 4.2 27.2 1.0 CZ A:TYR377 4.4 29.1 1.0 CE1 C:HIS437 4.6 36.4 1.0 OH A:TYR377 4.6 31.0 1.0 F34 C:QYV501 4.7 38.6 1.0 CD1 A:TRP374 4.7 26.6 1.0 O A:ALA370 4.7 32.8 1.0 CA C:GLU438 4.9 31.1 1.0 O A:HOH631 4.9 35.3 1.0 CD2 A:TRP374 5.0 25.8 1.0 NZ A:LYS367 5.0 57.8 1.0

Fluorine binding site 6 out of 8 in the BRD4_BROMODOMAIN2 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_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:38.6 occ:1.00 F34 C:QYV501 0.0 38.6 1.0 C13 C:QYV501 1.3 37.5 1.0 C11 C:QYV501 2.3 37.2 1.0 C7 C:QYV501 2.3 37.1 1.0 O32 C:QYV501 2.7 37.6 1.0 C10 C:QYV501 3.1 37.6 1.0 O C:HOH676 3.1 57.7 1.0 C2 C:QYV501 3.2 38.9 1.0 C6 C:QYV501 3.3 32.7 1.0 C12 C:QYV501 3.6 37.2 1.0 C1 C:QYV501 3.6 36.8 1.0 O A:HOH680 3.7 41.7 1.0 O29 C:QYV501 3.9 34.7 1.0 CD2 C:LEU385 4.1 49.4 1.0 C8 C:QYV501 4.1 36.8 1.0 C3 C:QYV501 4.1 36.9 1.0 C16 C:QYV501 4.2 33.3 1.0 C9 C:QYV501 4.2 33.2 1.0 C4 C:QYV501 4.3 39.7 1.0 C20 C:QYV501 4.4 34.7 1.0 CE1 C:HIS437 4.5 36.4 1.0 C18 C:QYV501 4.6 34.4 1.0 F33 C:QYV501 4.7 37.4 1.0 O A:HOH679 4.8 37.0 1.0 NE2 C:HIS437 4.9 36.1 1.0 CD1 C:LEU385 5.0 49.4 1.0 C5 C:QYV501 5.0 38.8 1.0

Fluorine binding site 7 out of 8 in the BRD4_BROMODOMAIN2 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 7 of BRD4_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:34.6 occ:1.00 F33 D:QYV501 0.0 34.6 1.0 C12 D:QYV501 1.3 34.2 1.0 C7 D:QYV501 2.3 34.7 1.0 C3 D:QYV501 2.4 33.9 1.0 C13 D:QYV501 3.6 35.5 1.0 C1 D:QYV501 3.6 33.9 1.0 C11 D:QYV501 4.1 34.1 1.0 CB D:GLU438 4.6 41.3 1.0 F34 D:QYV501 4.7 37.3 1.0 CE1 D:HIS437 4.9 41.6 1.0

Fluorine binding site 8 out of 8 in the BRD4_BROMODOMAIN2 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 8 of BRD4_BROMODOMAIN2 Complex with Pyrrolopyridone Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:37.3 occ:1.00 F34 D:QYV501 0.0 37.3 1.0 C13 D:QYV501 1.3 35.5 1.0 C7 D:QYV501 2.3 34.7 1.0 C11 D:QYV501 2.4 34.1 1.0 O32 D:QYV501 2.7 32.9 1.0 CG D:PRO375 3.0 26.3 1.0 CH2 D:TRP374 3.4 25.8 1.0 CB D:PRO375 3.4 25.5 1.0 CZ2 D:TRP374 3.5 25.9 1.0 SD D:MET442 3.6 34.1 1.0 C12 D:QYV501 3.6 34.2 1.0 C1 D:QYV501 3.6 33.9 1.0 C10 D:QYV501 3.6 32.3 1.0 CG2 D:VAL439 3.7 34.6 1.0 CB D:VAL439 3.8 34.4 1.0 C3 D:QYV501 4.1 33.9 1.0 C2 D:QYV501 4.2 32.4 1.0 CZ3 D:TRP374 4.2 25.3 1.0 CA D:VAL439 4.2 33.6 1.0 CE2 D:TRP374 4.3 25.4 1.0 CE D:MET442 4.4 40.9 1.0 CD D:PRO375 4.5 24.7 1.0 C8 D:QYV501 4.5 31.3 1.0 F33 D:QYV501 4.7 34.6 1.0 N D:VAL439 4.7 34.1 1.0 CA D:PRO375 4.7 25.7 1.0 C18 D:QYV501 4.7 30.7 1.0 CE3 D:TRP374 5.0 24.6 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