Fluorine in PDB 6fqu: Crystal Structure of Crebbp Bromodomain Complexd with DR09

All present enzymatic activity of Crystal Structure of Crebbp Bromodomain Complexd with DR09:
2.3.1.48;

The structure of Crystal Structure of Crebbp Bromodomain Complexd with DR09, PDB code: 6fqu was solved by J.Zhu, A.Caflisch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.34 / 1.43
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.258, 49.762, 80.576, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 19

The binding sites of Fluorine atom in the Crystal Structure of Crebbp Bromodomain Complexd with DR09 (pdb code 6fqu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Crebbp Bromodomain Complexd with DR09, PDB code: 6fqu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Crebbp Bromodomain Complexd with DR09


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 Crebbp Bromodomain Complexd with DR09 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:27.3 occ:1.00 FAD A:E3B1201 0.0 27.3 1.0 CAZ A:E3B1201 1.4 24.8 1.0 FAE A:E3B1201 2.2 22.4 1.0 CAQ A:E3B1201 2.4 24.6 1.0 CAP A:E3B1201 2.4 29.4 1.0 CAN A:E3B1201 2.8 29.2 1.0 NAY A:E3B1201 3.0 25.9 1.0 CAO A:E3B1201 3.4 21.6 1.0 CE2 A:PHE1177 3.4 11.0 1.0 CG A:PRO1110 3.5 12.5 1.0 CD A:PRO1110 3.6 10.7 1.0 CB A:LEU1109 3.8 13.7 1.0 CD2 A:PHE1177 3.9 10.3 1.0 CAV A:E3B1201 3.9 17.1 1.0 N A:PRO1110 4.2 10.2 1.0 O A:PRO1106 4.2 12.7 1.0 CD1 A:LEU1109 4.5 16.4 1.0 CAK A:E3B1201 4.5 16.7 1.0 CZ A:PHE1177 4.6 11.6 1.0 CB A:PRO1110 4.6 13.0 1.0 C A:LEU1109 4.7 10.9 1.0 CA A:LEU1109 4.7 11.5 1.0 CG A:LEU1109 4.7 16.2 1.0 CAI A:E3B1201 4.8 17.4 1.0 CA A:PRO1110 4.9 11.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Crebbp Bromodomain Complexd with DR09


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 Crebbp Bromodomain Complexd with DR09 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:22.4 occ:1.00 FAE A:E3B1201 0.0 22.4 1.0 CAZ A:E3B1201 1.3 24.8 1.0 FAD A:E3B1201 2.2 27.3 1.0 CAQ A:E3B1201 2.3 24.6 1.0 CAP A:E3B1201 2.3 29.4 1.0 NH2 A:ARG1173 3.2 16.1 1.0 CD A:ARG1173 3.4 11.6 1.0 CZ A:ARG1173 3.4 14.5 1.0 NE A:ARG1173 3.5 12.5 1.0 CE2 A:PHE1177 3.6 11.0 1.0 NAY A:E3B1201 3.6 25.9 1.0 CAN A:E3B1201 3.6 29.2 1.0 CB A:ARG1173 3.7 9.8 1.0 O A:HOH1383 4.0 18.9 1.0 CAO A:E3B1201 4.1 21.6 1.0 CG A:ARG1173 4.1 12.3 1.0 NH1 A:ARG1173 4.3 18.7 1.0 CD2 A:PHE1177 4.3 10.3 1.0 CZ A:PHE1177 4.4 11.6 1.0 CAV A:E3B1201 4.7 17.1 1.0 CG A:PRO1110 4.8 12.5 1.0 CAK A:E3B1201 5.0 16.7 1.0 O A:HOH1382 5.0 37.6 1.0

J.Zhu, J.Dong, L.Batiste, A.Unzue, A.Dolbois, V.Pascanu, P.Sledz, C.Nevado, A.Caflisch. Binding Motifs in the Cbp Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. Acs Med Chem Lett V. 9 929 2018.
ISSN: ISSN 1948-5875
PubMed: 30258543
DOI: 10.1021/ACSMEDCHEMLETT.8B00286