Chlorine in PDB 7okj: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B, PDB code: 7okj was solved by G.W.Collie, 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)	58.43 / 1.43
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.47, 67.47, 165.49, 90, 90, 120
R / Rfree (%)	16.6 / 17.7

The binding sites of Chlorine atom in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B (pdb code 7okj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B, PDB code: 7okj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:17.6 occ:0.29 CL A:VHN201 0.0 17.6 0.3 CL A:VHZ202 0.0 16.6 0.1 C A:VHZ202 1.7 16.4 0.3 C A:VHN201 1.7 17.8 0.7 N A:VHZ202 2.6 17.0 0.3 N A:VHN201 2.6 18.2 0.7 C4 A:VHZ202 2.7 16.0 0.3 C4 A:VHN201 2.7 17.2 0.7 C5 A:VHZ202 3.0 15.4 0.3 C5 A:VHN201 3.0 17.0 0.7 N1 A:VHN201 3.6 17.2 0.7 N1 A:VHZ202 3.6 15.2 0.3 CE1 A:TYR58 3.7 23.9 1.0 C1 A:VHZ202 3.8 17.4 0.3 OH A:TYR58 3.8 30.2 1.0 C1 A:VHN201 3.8 18.4 0.7 CZ A:TYR58 3.9 26.9 1.0 C3 A:VHZ202 3.9 16.9 0.3 C3 A:VHN201 4.0 17.5 0.7 O A:HOH404 4.3 45.1 1.0 C2 A:VHZ202 4.4 17.3 0.3 C2 A:VHN201 4.4 18.3 0.7 CD1 A:TYR58 4.5 21.4 1.0 CE2 A:TYR58 4.9 26.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:16.6 occ:0.15 CL A:VHZ202 0.0 16.6 0.1 CL A:VHN201 0.0 17.6 0.3 C A:VHZ202 1.7 16.4 0.3 C A:VHN201 1.8 17.8 0.7 N A:VHZ202 2.6 17.0 0.3 N A:VHN201 2.6 18.2 0.7 C4 A:VHZ202 2.7 16.0 0.3 C4 A:VHN201 2.7 17.2 0.7 C5 A:VHZ202 3.0 15.4 0.3 C5 A:VHN201 3.0 17.0 0.7 N1 A:VHN201 3.6 17.2 0.7 N1 A:VHZ202 3.6 15.2 0.3 CE1 A:TYR58 3.8 23.9 1.0 C1 A:VHZ202 3.8 17.4 0.3 OH A:TYR58 3.9 30.2 1.0 C1 A:VHN201 3.9 18.4 0.7 CZ A:TYR58 3.9 26.9 1.0 C3 A:VHZ202 4.0 16.9 0.3 C3 A:VHN201 4.0 17.5 0.7 O A:HOH404 4.3 45.1 1.0 C2 A:VHZ202 4.4 17.3 0.3 C2 A:VHN201 4.5 18.3 0.7 CD1 A:TYR58 4.5 21.4 1.0 CE2 A:TYR58 4.9 26.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:18.9 occ:0.64 O A:HOH349 3.1 27.1 0.7 O A:HOH361 3.3 22.5 1.0 O A:HOH346 3.3 21.8 1.0 CB A:HIS116 3.6 23.9 1.0 N A:HIS116 3.6 21.7 1.0 N A:VAL117 3.6 19.3 1.0 CB A:MET114 3.8 17.0 1.0 C A:MET114 3.8 19.5 1.0 CG2 A:VAL117 3.8 19.1 1.0 ND1 A:HIS116 3.9 31.8 1.0 CA A:MET114 3.9 17.4 1.0 CA A:HIS116 4.0 22.0 1.0 C13 A:VHZ202 4.0 20.7 0.3 O A:MET114 4.0 18.8 1.0 CE2 A:PHE89 4.0 14.7 1.0 O A:VHZ202 4.1 22.1 0.3 N A:GLU115 4.2 20.6 1.0 CG A:HIS116 4.2 28.7 1.0 C A:HIS116 4.3 20.8 1.0 C14 A:VHZ202 4.4 21.2 0.3 CB A:VAL117 4.5 18.6 1.0 CZ A:PHE89 4.5 14.4 1.0 CE A:MET114 4.5 16.3 1.0 C A:GLU115 4.6 21.8 1.0 CG A:MET114 4.6 17.6 1.0 CA A:VAL117 4.6 18.5 1.0 O1 A:VHZ202 4.7 20.1 0.3 C15 A:VHZ202 4.7 19.7 0.3 O A:CYS53 4.8 16.1 1.0 C16 A:VHZ202 4.9 20.2 0.3 CA A:GLU115 4.9 21.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 12C and Its Enantiomer 12B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl209 b:49.5 occ:0.64 N A:SER70 3.2 20.3 1.0 OG A:SER70 3.5 24.6 0.6 CD2 A:LEU69 3.7 24.1 1.0 N A:VAL71 3.8 18.9 1.0 O A:HOH384 3.8 50.9 1.0 CA A:LEU69 3.8 20.9 1.0 C A:LEU69 4.0 20.9 1.0 CA A:SER70 4.0 20.2 0.4 CB A:LEU69 4.1 20.8 1.0 CA A:SER70 4.1 20.3 0.6 CB A:SER70 4.1 22.3 0.4 CB A:SER70 4.3 22.7 0.6 O A:HOH315 4.3 48.6 1.0 C A:SER70 4.3 19.5 1.0 O A:HOH491 4.4 62.4 1.0 CG A:LEU69 4.5 22.7 1.0 O A:VAL71 4.5 20.3 1.0 OG A:SER70 4.5 24.6 0.4 CB A:VAL71 4.5 20.8 1.0 CG2 A:VAL71 4.7 22.0 1.0 CA A:VAL71 4.7 19.1 1.0

M.G.Lloyd, R.Huckvale, K.J.Cheung, M.J.Rodrigues, G.W.Collie, O.A.Pierrat, M.Gatti Iou, M.Carter, O.A.Davis, P.C.Mcandrew, E.Gunnell, Y.V.Le Bihan, R.Talbot, A.T.Henley, L.D.Johnson, A.Hayes, M.D.Bright, F.I.Raynaud, M.Meniconi, R.Burke, R.L.M.Van Montfort, O.W.Rossanese, B.R.Bellenie, S.Hoelder. Into Deep Water: Optimizing BCL6 Inhibitors By Growing Into A Solvated Pocket. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34846884
DOI: 10.1021/ACS.JMEDCHEM.1C00946