Chlorine in PDB 7lwg: Crystal Structure of the BCL6 Btb Domain in Complex with Oicr-12694

The structure of Crystal Structure of the BCL6 Btb Domain in Complex with Oicr-12694, PDB code: 7lwg was solved by D.A.Kuntz, G.G.Prive, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.11 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	31.786, 72.939, 55.336, 90, 106.32, 90
R / Rfree (%)	14.4 / 18.4

The structure of Crystal Structure of the BCL6 Btb Domain in Complex with Oicr-12694 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of the BCL6 Btb Domain in Complex with Oicr-12694 (pdb code 7lwg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the BCL6 Btb Domain in Complex with Oicr-12694, PDB code: 7lwg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the BCL6 Btb Domain in Complex with Oicr-12694


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 the BCL6 Btb Domain in Complex with Oicr-12694 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:13.3 occ:1.00 CL38 A:YN7201 0.0 13.3 1.0 C37 A:YN7201 1.8 8.6 1.0 C23 A:YN7201 2.8 8.7 1.0 HB3 B:ASN21 2.8 10.7 1.0 C35 A:YN7201 2.8 8.5 1.0 HD21 B:LEU25 2.8 13.8 1.0 H221 A:YN7201 2.8 9.6 1.0 HG B:LEU25 2.9 11.6 1.0 F36 A:YN7201 3.0 11.8 1.0 N22 A:YN7201 3.0 8.0 1.0 HA A:ALA52 3.1 9.6 1.0 HD1 A:TYR58 3.2 14.2 1.0 HD11 B:LEU25 3.3 12.8 1.0 CD2 B:LEU25 3.5 11.5 1.0 O A:MET51 3.5 9.0 1.0 CG B:LEU25 3.5 9.7 1.0 O B:ASN21 3.6 7.9 1.0 HD23 B:LEU25 3.6 13.8 1.0 CB B:ASN21 3.7 8.9 1.0 HB3 A:MET51 3.7 11.5 1.0 HE1 A:TYR58 3.8 19.8 1.0 CD1 A:TYR58 3.8 11.8 1.0 C A:MET51 3.9 7.9 1.0 CD1 B:LEU25 3.9 10.7 1.0 CA A:ALA52 3.9 8.0 1.0 N34 A:YN7201 4.0 9.7 1.0 N A:ALA52 4.1 7.6 1.0 C24 A:YN7201 4.1 8.9 1.0 C B:ASN21 4.1 7.1 1.0 CE1 A:TYR58 4.1 16.5 1.0 CG B:ASN21 4.1 10.7 1.0 HA B:ASN21 4.2 9.7 1.0 HB2 A:ALA52 4.2 10.0 1.0 HB2 B:ARG24 4.2 12.6 0.6 CA B:ASN21 4.3 8.1 1.0 HB2 B:ARG24 4.3 10.3 0.5 HB2 A:MET51 4.3 11.5 1.0 C21 A:YN7201 4.3 7.6 1.0 HD12 B:LEU25 4.3 12.8 1.0 HD22 B:LEU25 4.3 13.8 1.0 HB2 B:ASN21 4.4 10.7 1.0 CB A:MET51 4.4 9.6 1.0 OD1 B:ASN21 4.5 13.2 1.0 H B:LEU25 4.5 9.1 0.6 C25 A:YN7201 4.5 9.9 1.0 H B:LEU25 4.5 9.1 0.5 H202 A:YN7201 4.5 11.1 1.0 HB2 A:TYR58 4.5 11.9 1.0 CB A:ALA52 4.6 8.3 1.0 H A:ALA52 4.6 9.1 1.0 HE2 A:MET51 4.7 16.7 1.0 HD13 B:LEU25 4.7 12.8 1.0 ND2 B:ASN21 4.7 10.8 1.0 HE B:ARG24 4.8 14.2 0.5 CA A:MET51 4.8 7.5 1.0 CG A:TYR58 4.8 11.7 1.0 H241 A:YN7201 4.8 10.7 1.0 HD22 B:ASN21 4.8 12.9 1.0 HB1 A:ALA52 4.8 10.0 1.0 CB B:LEU25 4.9 8.2 1.0 N B:LEU25 4.9 7.6 1.0 C20 A:YN7201 5.0 9.2 1.0 HB3 B:ARG24 5.0 12.6 0.6 O39 A:YN7201 5.0 8.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the BCL6 Btb Domain in Complex with Oicr-12694


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 the BCL6 Btb Domain in Complex with Oicr-12694 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:9.1 occ:1.00 CL38 B:YN7201 0.0 9.1 1.0 C37 B:YN7201 1.8 8.1 1.0 H221 B:YN7201 2.7 8.8 1.0 C35 B:YN7201 2.7 8.6 1.0 C23 B:YN7201 2.8 8.4 1.0 HB3 A:ASN21 2.9 8.8 1.0 F36 B:YN7201 2.9 10.1 1.0 HD21 A:LEU25 2.9 12.4 1.0 HA B:ALA52 3.0 7.6 1.0 N22 B:YN7201 3.0 7.4 1.0 HD1 B:TYR58 3.1 10.0 1.0 HG A:LEU25 3.1 10.8 1.0 HB3 B:MET51 3.2 9.3 1.0 HD11 A:LEU25 3.2 12.4 1.0 O B:MET51 3.3 7.5 1.0 C B:MET51 3.5 7.1 1.0 HE1 B:TYR58 3.6 11.2 1.0 CD1 B:TYR58 3.6 8.3 1.0 CD2 A:LEU25 3.6 10.3 1.0 CG A:LEU25 3.7 9.0 1.0 CA B:ALA52 3.8 6.3 1.0 N B:ALA52 3.8 7.1 1.0 CB A:ASN21 3.8 7.3 1.0 HB2 B:MET51 3.9 9.3 1.0 CD1 A:LEU25 3.9 10.3 1.0 CE1 B:TYR58 3.9 9.4 1.0 CB B:MET51 3.9 7.7 1.0 HD23 A:LEU25 3.9 12.4 1.0 O A:ASN21 3.9 7.3 1.0 N34 B:YN7201 4.0 9.5 1.0 HE2 B:MET51 4.0 13.3 1.0 C24 B:YN7201 4.1 9.3 1.0 HB2 B:ALA52 4.2 9.3 1.0 CG A:ASN21 4.2 6.3 1.0 HD12 A:LEU25 4.3 12.4 1.0 H B:ALA52 4.3 8.6 1.0 CA B:MET51 4.4 6.9 1.0 C21 B:YN7201 4.4 9.2 1.0 HB2 A:ASN21 4.4 8.8 1.0 C A:ASN21 4.4 6.2 1.0 HA A:ASN21 4.4 7.9 1.0 HD22 A:LEU25 4.5 12.4 1.0 HB2 B:TYR58 4.5 10.6 1.0 C25 B:YN7201 4.5 9.8 1.0 CA A:ASN21 4.5 6.6 1.0 CB B:ALA52 4.6 7.7 1.0 H202 B:YN7201 4.6 9.9 1.0 CG B:TYR58 4.6 7.4 1.0 HD13 A:LEU25 4.7 12.4 1.0 OD1 A:ASN21 4.7 8.8 1.0 ND2 A:ASN21 4.7 8.7 1.0 HB2 A:ARG24 4.7 11.1 1.0 HD22 A:ASN21 4.7 10.4 1.0 H241 B:YN7201 4.8 11.1 1.0 HA B:MET51 4.8 8.3 1.0 C B:ALA52 4.9 6.5 1.0 HB1 B:ALA52 4.9 9.3 1.0 CE B:MET51 4.9 11.1 1.0 H A:LEU25 5.0 8.4 1.0

A.Mamai, M.Isaac. Discovery of OICR12694: A Novel, Potent, Selective and Orally Bioavailable BCL6 Btb Inhibitor To Be Published.