Fluorine in PDB 5vzs: BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide)

The structure of BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide), PDB code: 5vzs was solved by J.M.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.23 / 1.71
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	29.986, 41.878, 59.895, 102.08, 106.79, 89.36
R / Rfree (%)	19.2 / 22.6

The binding sites of Fluorine atom in the BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide) (pdb code 5vzs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide), PDB code: 5vzs:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:59.8 occ:1.00 F36 A:9U4202 0.0 59.8 1.0 C35 A:9U4202 1.4 52.7 1.0 F37 A:9U4202 2.3 62.1 1.0 C26 A:9U4202 2.4 34.4 1.0 C27 A:9U4202 3.0 34.1 1.0 C30 A:9U4202 3.1 41.7 1.0 C29 A:9U4202 3.1 41.8 1.0 O A:LEU92 3.3 42.4 1.0 C25 A:9U4202 3.4 30.3 1.0 CA A:LEU92 3.7 35.2 1.0 C A:LEU92 3.9 42.4 1.0 N31 A:9U4202 4.0 45.8 1.0 C33 A:9U4202 4.0 36.4 1.0 CB A:LEU92 4.1 35.5 1.0 CD2 A:LEU92 4.1 37.8 1.0 C28 A:9U4202 4.3 33.1 1.0 N32 A:9U4202 4.5 44.9 1.0 C24 A:9U4202 4.6 29.0 1.0 O A:LYS91 4.7 51.2 1.0 CG A:LEU92 4.7 35.9 1.0 C23 A:9U4202 5.0 36.2 1.0 N A:LEU92 5.0 38.6 1.0

Fluorine binding site 2 out of 4 in the BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:62.1 occ:1.00 F37 A:9U4202 0.0 62.1 1.0 C35 A:9U4202 1.4 52.7 1.0 F36 A:9U4202 2.3 59.8 1.0 C26 A:9U4202 2.4 34.4 1.0 C25 A:9U4202 2.6 30.3 1.0 O A:LEU92 3.5 42.4 1.0 C27 A:9U4202 3.7 34.1 1.0 C18 A:9U4202 3.9 33.8 1.0 C24 A:9U4202 4.0 29.0 1.0 N11 A:9U4202 4.0 30.2 1.0 CB A:LEU92 4.3 35.5 1.0 C29 A:9U4202 4.4 41.8 1.0 C A:LEU92 4.4 42.4 1.0 C30 A:9U4202 4.5 41.7 1.0 CD2 A:LEU94 4.5 37.9 1.0 C10 A:9U4202 4.6 24.3 1.0 CA A:LEU92 4.6 35.2 1.0 N12 A:9U4202 4.7 28.1 1.0 C28 A:9U4202 4.7 33.1 1.0 N19 A:9U4202 4.8 28.4 1.0 CG A:LEU94 4.8 42.8 1.0 C23 A:9U4202 4.9 36.2 1.0 CD2 A:LEU92 4.9 37.8 1.0 C17 A:9U4202 4.9 32.9 1.0 C13 A:9U4202 4.9 25.8 1.0

Fluorine binding site 3 out of 4 in the BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide) within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:46.3 occ:1.00 F36 B:9U4203 0.0 46.3 1.0 C35 B:9U4203 1.4 40.7 1.0 F37 B:9U4203 2.3 48.5 1.0 C26 B:9U4203 2.4 30.2 1.0 C25 B:9U4203 2.7 24.3 1.0 C27 B:9U4203 3.7 27.6 1.0 CB B:ILE146 3.8 27.0 1.0 CD1 B:ILE146 4.0 27.9 1.0 C24 B:9U4203 4.1 22.9 1.0 C14 B:9U4203 4.1 33.4 1.0 CG1 B:ILE146 4.1 19.3 1.0 N11 B:9U4203 4.2 29.4 1.0 O B:HOH349 4.3 26.3 1.0 C29 B:9U4203 4.4 30.5 1.0 CA B:ILE146 4.6 25.7 1.0 C10 B:9U4203 4.6 23.5 1.0 N12 B:9U4203 4.7 27.1 1.0 C30 B:9U4203 4.7 27.2 1.0 C28 B:9U4203 4.8 26.7 1.0 CG2 B:ILE146 4.9 21.6 1.0 N B:ILE146 4.9 20.1 1.0 N19 B:9U4203 4.9 28.4 1.0 C23 B:9U4203 4.9 30.5 1.0

Fluorine binding site 4 out of 4 in the BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of BRD4-BD1 in Complex with CPD19 (3-(7-(Difluoromethyl)-6-(1-Methyl-1H- Pyrazol-4-Yl)-3,4-Dihydroquinolin-1(2H)-Yl)-N-Methyl-1-(Tetrahydro- 2H-Pyran-4-Yl)-1,4,6,7-Tetrahydro-5H-Pyrazolo[4,3-C]Pyridine-5- Carboxamide) within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:48.5 occ:1.00 F37 B:9U4203 0.0 48.5 1.0 C35 B:9U4203 1.4 40.7 1.0 F36 B:9U4203 2.3 46.3 1.0 C26 B:9U4203 2.4 30.2 1.0 CE B:MET149 3.2 44.8 1.0 C27 B:9U4203 3.2 27.6 1.0 C30 B:9U4203 3.2 27.2 1.0 C25 B:9U4203 3.2 24.3 1.0 SD B:MET149 3.3 47.2 1.0 C29 B:9U4203 3.5 30.5 1.0 CG B:PRO82 3.6 25.2 1.0 CG1 B:ILE146 3.9 19.3 1.0 CB B:PRO82 4.0 22.8 1.0 CD B:PRO82 4.0 20.9 1.0 CB B:ILE146 4.0 27.0 1.0 CA B:ILE146 4.2 25.7 1.0 CD1 B:ILE146 4.3 27.9 1.0 N31 B:9U4203 4.4 27.8 1.0 C28 B:9U4203 4.4 26.7 1.0 C24 B:9U4203 4.5 22.9 1.0 C33 B:9U4203 4.7 29.7 1.0 CG B:MET149 4.8 32.5 1.0 N B:ILE146 4.9 20.1 1.0 C23 B:9U4203 4.9 30.5 1.0

J.M.Murray, J.M.Murray. N/A N/A.