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Chlorine in PDB 7oke: Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 2

Protein crystallography data

The structure of Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 2, PDB code: 7oke 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) 39.94 / 1.48
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 67.125, 67.125, 164.89, 90, 90, 120
R / Rfree (%) 16.8 / 18.7

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 3 in 7oke

Go back to Chlorine Binding Sites List in 7oke
Chlorine binding site 1 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:49.0
occ:0.38
CL A:VHQ201 0.0 49.0 0.4
CL A:VHQ201 0.0 26.0 0.3
C A:VHQ201 1.7 46.0 0.4
C A:VHQ201 1.7 21.3 0.3
N A:VHQ201 2.6 45.4 0.4
N A:VHQ201 2.6 20.5 0.3
C1 A:VHQ201 2.7 43.8 0.4
C1 A:VHQ201 2.7 16.1 0.3
C15 A:VHQ201 3.0 43.7 0.4
C15 A:VHQ201 3.0 13.3 0.3
CE1 A:TYR58 3.6 25.2 1.0
N3 A:VHQ201 3.6 44.0 0.4
N3 A:VHQ201 3.6 16.1 0.3
C4 A:VHQ201 3.8 44.3 0.4
C4 A:VHQ201 3.9 21.1 0.3
C2 A:VHQ201 4.0 41.6 0.4
C2 A:VHQ201 4.0 18.9 0.3
OH A:TYR58 4.1 32.4 1.0
CZ A:TYR58 4.2 30.1 1.0
CD1 A:TYR58 4.4 23.8 1.0
C3 A:VHQ201 4.4 42.7 0.4
C3 A:VHQ201 4.5 20.3 0.3

Chlorine binding site 2 out of 3 in 7oke

Go back to Chlorine Binding Sites List in 7oke
Chlorine binding site 2 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:26.0
occ:0.32
CL A:VHQ201 0.0 26.0 0.3
CL A:VHQ201 0.0 49.0 0.4
C A:VHQ201 1.7 46.0 0.4
C A:VHQ201 1.7 21.3 0.3
N A:VHQ201 2.6 45.4 0.4
N A:VHQ201 2.6 20.5 0.3
C1 A:VHQ201 2.7 43.8 0.4
C1 A:VHQ201 2.7 16.1 0.3
C15 A:VHQ201 3.0 43.7 0.4
C15 A:VHQ201 3.0 13.3 0.3
N3 A:VHQ201 3.6 44.0 0.4
N3 A:VHQ201 3.6 16.1 0.3
CE1 A:TYR58 3.6 25.2 1.0
C4 A:VHQ201 3.8 44.3 0.4
C4 A:VHQ201 3.8 21.1 0.3
C2 A:VHQ201 4.0 41.6 0.4
C2 A:VHQ201 4.0 18.9 0.3
OH A:TYR58 4.1 32.4 1.0
CZ A:TYR58 4.2 30.1 1.0
CD1 A:TYR58 4.4 23.8 1.0
C3 A:VHQ201 4.4 42.7 0.4
C3 A:VHQ201 4.4 20.3 0.3

Chlorine binding site 3 out of 3 in 7oke

Go back to Chlorine Binding Sites List in 7oke
Chlorine binding site 3 out of 3 in the Crystal Structure of Human BCL6 Btb Domain in Complex with Compound 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:27.9
occ:0.68
O A:HOH361 3.0 30.8 1.0
CB A:HIS116 3.6 28.8 1.0
CB A:MET114 3.6 19.8 1.0
C11 A:VHQ201 3.6 28.3 0.3
N A:HIS116 3.7 26.2 1.0
N A:VAL117 3.7 20.9 1.0
C A:MET114 3.7 22.8 1.0
CA A:MET114 3.8 18.4 1.0
CG2 A:VAL117 3.9 21.7 1.0
O A:MET114 4.0 20.9 1.0
C13 A:VHQ201 4.0 29.1 0.4
CD2 A:HIS116 4.0 38.2 1.0
CA A:HIS116 4.0 26.0 1.0
N A:GLU115 4.1 24.1 1.0
CG A:HIS116 4.1 34.8 1.0
CE2 A:PHE89 4.2 17.4 1.0
C A:HIS116 4.3 26.2 1.0
CG A:MET114 4.4 21.1 1.0
CE A:MET114 4.5 21.4 1.0
CB A:VAL117 4.5 21.7 1.0
CZ A:PHE89 4.6 16.2 1.0
C A:GLU115 4.6 27.5 1.0
C14 A:VHQ201 4.7 28.6 0.4
O A:CYS53 4.7 21.8 1.0
CA A:VAL117 4.7 19.2 1.0
C12 A:VHQ201 4.9 29.0 0.4
O A:VHQ201 4.9 28.2 0.4
CA A:GLU115 5.0 25.7 1.0

Reference:

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
Page generated: Sun Jul 13 05:14:44 2025

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