Chlorine in PDB 5lpl: Crystal Structure of the Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C

All present enzymatic activity of Crystal Structure of the Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C:
2.3.1.48;

The structure of Crystal Structure of the Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C, PDB code: 5lpl was solved by D.Wohlwend, M.Huegle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.91 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.838, 35.438, 40.503, 90.00, 93.58, 90.00
R / Rfree (%)	16.3 / 21

The binding sites of Chlorine atom in the Crystal Structure of the Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C (pdb code 5lpl). 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 Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C, PDB code: 5lpl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C


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 Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:27.1 occ:0.50 CL A:71X1201 0.0 27.1 0.5 CL A:71X1201 0.0 27.3 0.5 C6 A:71X1201 1.7 22.8 0.5 C6 A:71X1201 1.7 22.5 0.5 C7 A:71X1201 2.7 15.7 0.5 C5 A:71X1201 2.7 20.1 0.5 C7 A:71X1201 2.7 16.8 0.5 C5 A:71X1201 2.7 18.1 0.5 H10 A:71X1201 2.8 20.1 0.5 H10 A:71X1201 2.8 18.9 0.5 H9 A:71X1201 2.8 24.1 0.5 H9 A:71X1201 2.8 21.8 0.5 CZ A:ARG1173 3.3 29.1 1.0 NE A:ARG1173 3.5 21.4 1.0 NH1 A:ARG1173 3.6 27.4 1.0 NH2 A:ARG1173 3.6 27.2 1.0 CB A:ARG1173 3.7 14.7 1.0 CG A:PRO1110 3.9 14.2 1.0 O A:HOH1386 4.0 30.8 1.0 CE2 A:PHE1177 4.0 14.0 1.0 C4 A:71X1201 4.0 22.1 0.5 CD A:ARG1173 4.0 19.6 1.0 C4 A:71X1201 4.0 23.8 0.5 C8 A:71X1201 4.0 21.8 0.5 C8 A:71X1201 4.0 19.4 0.5 CB A:PRO1110 4.1 11.9 1.0 CD2 A:PHE1177 4.2 12.8 1.0 CG2 A:VAL1174 4.2 13.5 1.0 CD A:PRO1110 4.3 12.1 1.0 C3 A:71X1201 4.5 24.2 0.5 C3 A:71X1201 4.5 23.9 0.5 CG A:ARG1173 4.5 15.9 1.0 N A:VAL1174 4.6 12.8 1.0 C A:ARG1173 4.8 13.1 1.0 H8 A:71X1201 4.8 26.6 0.5 H8 A:71X1201 4.8 28.6 0.5 CA A:ARG1173 4.9 14.2 1.0 O A:HOH1422 4.9 42.5 1.0 N A:PRO1110 5.0 12.2 1.0 CA A:PRO1110 5.0 12.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C


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 Bromodomain of Human Crebbp Bound to the Inhibitor XDM3C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:27.3 occ:0.50 CL A:71X1201 0.0 27.3 0.5 CL A:71X1201 0.0 27.1 0.5 C6 A:71X1201 1.7 22.8 0.5 C6 A:71X1201 1.7 22.5 0.5 C5 A:71X1201 2.7 20.1 0.5 C7 A:71X1201 2.7 15.7 0.5 C5 A:71X1201 2.7 18.1 0.5 C7 A:71X1201 2.7 16.8 0.5 H10 A:71X1201 2.8 20.1 0.5 H10 A:71X1201 2.8 18.9 0.5 H9 A:71X1201 2.8 24.1 0.5 H9 A:71X1201 2.8 21.8 0.5 CZ A:ARG1173 3.3 29.1 1.0 NE A:ARG1173 3.5 21.4 1.0 NH1 A:ARG1173 3.6 27.4 1.0 NH2 A:ARG1173 3.6 27.2 1.0 CB A:ARG1173 3.7 14.7 1.0 CG A:PRO1110 3.9 14.2 1.0 O A:HOH1386 4.0 30.8 1.0 CE2 A:PHE1177 4.0 14.0 1.0 C4 A:71X1201 4.0 22.1 0.5 CD A:ARG1173 4.0 19.6 1.0 C4 A:71X1201 4.0 23.8 0.5 C8 A:71X1201 4.0 21.8 0.5 C8 A:71X1201 4.0 19.4 0.5 CB A:PRO1110 4.1 11.9 1.0 CD2 A:PHE1177 4.2 12.8 1.0 CG2 A:VAL1174 4.3 13.5 1.0 CD A:PRO1110 4.3 12.1 1.0 C3 A:71X1201 4.5 24.2 0.5 C3 A:71X1201 4.5 23.9 0.5 CG A:ARG1173 4.5 15.9 1.0 N A:VAL1174 4.7 12.8 1.0 C A:ARG1173 4.8 13.1 1.0 H8 A:71X1201 4.8 26.6 0.5 H8 A:71X1201 4.8 28.6 0.5 CA A:ARG1173 4.9 14.2 1.0 O A:HOH1422 4.9 42.5 1.0 N A:PRO1110 5.0 12.2 1.0 CA A:PRO1110 5.0 12.1 1.0

M.Hugle, X.Lucas, D.Ostrovskyi, P.Regenass, S.Gerhardt, O.Einsle, M.Hau, M.Jung, B.Breit, S.Gunther, D.Wohlwend. Beyond the Bet Family: Targeting Cbp/P300 with 4-Acyl Pyrroles. Angew. Chem. Int. Ed. Engl. V. 56 12476 2017.
ISSN: ESSN 1521-3773
PubMed: 28766825
DOI: 10.1002/ANIE.201705516