Fluorine in PDB 8c78: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705, PDB code: 8c78 was solved by Y.-V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.95 / 1.80
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.588, 67.588, 167.162, 90, 90, 120
R / Rfree (%)	19.9 / 23.2

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705 (pdb code 8c78). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705, PDB code: 8c78:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:31.6 occ:1.00 F1 A:TWI201 0.0 31.6 1.0 C A:TWI201 1.4 32.7 1.0 F A:TWI201 2.1 34.0 1.0 C1 A:TWI201 2.3 32.9 1.0 C2 A:TWI201 2.4 32.5 1.0 C3 A:TWI201 2.8 31.4 1.0 O A:CYS53 3.1 31.8 1.0 N A:TWI201 3.2 33.3 1.0 CA A:CYS53 3.2 30.2 1.0 CB A:CYS53 3.4 29.4 1.0 C A:CYS53 3.5 31.4 1.0 O A:TWI201 3.6 33.4 1.0 C5 A:TWI201 3.8 30.9 1.0 SG A:CYS53 3.9 31.8 1.0 CE2 A:PHE89 4.0 34.8 1.0 CE A:MET114 4.0 35.7 1.0 C6 A:TWI201 4.0 34.5 1.0 C19 A:TWI201 4.2 34.8 1.0 C4 A:TWI201 4.3 31.1 1.0 O A:ALA52 4.6 30.6 1.0 N A:CYS53 4.6 29.8 1.0 O A:HOH371 4.7 38.8 1.0 N A:SER54 4.7 31.3 1.0 CZ A:PHE89 4.8 34.7 1.0 CD2 A:PHE89 4.8 34.3 1.0 CG A:MET114 5.0 36.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:34.0 occ:1.00 F A:TWI201 0.0 34.0 1.0 C A:TWI201 1.4 32.7 1.0 F1 A:TWI201 2.1 31.6 1.0 C1 A:TWI201 2.3 32.9 1.0 C2 A:TWI201 2.4 32.5 1.0 O A:TWI201 2.9 33.4 1.0 C3 A:TWI201 3.1 31.4 1.0 O A:HOH444 3.1 40.5 1.0 O A:HOH371 3.3 38.8 1.0 O A:HOH412 3.3 52.2 1.0 C5 A:TWI201 3.3 30.9 1.0 N A:TWI201 3.7 33.3 1.0 CE2 A:PHE89 4.0 34.8 1.0 C19 A:TWI201 4.0 34.8 1.0 C4 A:TWI201 4.2 31.1 1.0 CZ A:PHE89 4.3 34.7 1.0 C6 A:TWI201 4.3 34.5 1.0 O A:HOH361 4.5 42.3 1.0 O A:CYS53 4.9 31.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound CCT374705 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:35.9 occ:1.00 F2 A:TWI201 0.0 35.9 1.0 C16 A:TWI201 1.3 35.4 1.0 N3 A:TWI201 2.2 35.3 1.0 C17 A:TWI201 2.3 34.4 1.0 CL A:TWI201 2.9 33.7 1.0 C15 A:TWI201 3.4 35.3 1.0 C13 A:TWI201 3.6 34.1 1.0 O A:HOH386 3.8 48.6 1.0 CE1 A:TYR58 3.9 45.2 1.0 C14 A:TWI201 4.0 35.0 1.0 CZ A:TYR58 4.4 48.0 1.0 OH A:TYR58 4.4 51.8 1.0 CD1 A:TYR58 4.5 42.8 1.0 N2 A:TWI201 4.7 34.0 1.0

A.C.Harnden, O.A.Davis, G.M.Box, A.Hayes, L.D.Johnson, A.T.Henley, A.K.De Haven Brandon, M.Valenti, K.J.Cheung, A.Brennan, R.Huckvale, O.A.Pierrat, R.Talbot, M.D.Bright, H.A.Akpinar, D.S.J.Miller, D.Tarantino, S.Gowan, S.De Klerk, P.C.Mcandrew, Y.V.Le Bihan, M.Meniconi, R.Burke, V.Kirkin, R.L.M.Van Montfort, F.I.Raynaud, O.W.Rossanese, B.R.Bellenie, S.Hoelder. Discovery of An in Vivo Chemical Probe For BCL6 Inhibition By Optimization of Tricyclic Quinolinones. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37026591
DOI: 10.1021/ACS.JMEDCHEM.3C00155