Fluorine in PDB 7xm7: Crystal Structure of the Cbp in Complex with the Y08188

All present enzymatic activity of Crystal Structure of the Cbp in Complex with the Y08188:
2.3.1.48;

The structure of Crystal Structure of the Cbp in Complex with the Y08188, PDB code: 7xm7 was solved by Q.Xiang, Y.Zhang, C.Wang, M.Song, Y.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.00 / 2.36
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.969, 90.18, 59.11, 90, 111.5, 90
R / Rfree (%)	20.8 / 25.7

The binding sites of Fluorine atom in the Crystal Structure of the Cbp in Complex with the Y08188 (pdb code 7xm7). 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 the Cbp in Complex with the Y08188, PDB code: 7xm7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Cbp in Complex with the Y08188


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 the Cbp in Complex with the Y08188 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:28.9 occ:1.00 FAX A:GAY1201 0.0 28.9 1.0 CAS A:GAY1201 1.4 32.3 1.0 CAR A:GAY1201 2.4 33.5 1.0 CAT A:GAY1201 2.4 31.7 1.0 NAQ A:GAY1201 2.7 35.1 1.0 OAP A:GAY1201 2.7 30.8 1.0 CAZ A:GAY1201 2.8 34.2 1.0 CAY A:GAY1201 2.9 33.7 1.0 CAO A:GAY1201 2.9 34.2 1.0 O A:HOH1321 3.4 33.0 1.0 CA D:PRO1110 3.5 28.2 1.0 CG D:PRO1110 3.6 28.5 1.0 CB D:PRO1110 3.6 28.8 1.0 CAW A:GAY1201 3.7 33.5 1.0 CAU A:GAY1201 3.7 31.0 1.0 NH1 A:ARG1112 3.8 30.7 1.0 N D:PRO1110 3.9 29.9 1.0 CAI A:GAY1201 3.9 32.4 1.0 NBA A:GAY1201 4.1 34.4 1.0 CAV A:GAY1201 4.2 30.6 1.0 CBC A:GAY1201 4.2 33.6 1.0 CD D:PRO1110 4.3 29.3 1.0 C D:LEU1109 4.4 29.9 1.0 O D:LEU1109 4.6 30.0 1.0 CAH A:GAY1201 4.6 30.1 1.0 NBB A:GAY1201 4.8 35.5 1.0 CG2 D:VAL1174 4.8 28.8 1.0 C D:PRO1110 4.9 26.8 1.0 CAF A:GAY1201 4.9 32.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Cbp in Complex with the Y08188


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 the Cbp in Complex with the Y08188 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:29.2 occ:1.00 FAX B:GAY1201 0.0 29.2 1.0 CAS B:GAY1201 1.3 33.4 1.0 CAT B:GAY1201 2.4 35.5 1.0 CAR B:GAY1201 2.4 33.1 1.0 OAP B:GAY1201 2.5 29.3 1.0 CAZ B:GAY1201 2.7 34.9 1.0 NAQ B:GAY1201 2.8 32.1 1.0 CAY B:GAY1201 2.8 37.1 1.0 CAO B:GAY1201 2.9 32.5 1.0 O B:HOH1311 3.4 31.6 1.0 CB C:PRO1110 3.6 28.6 1.0 CAU B:GAY1201 3.6 33.7 1.0 CG C:PRO1110 3.6 28.6 1.0 CAW B:GAY1201 3.6 33.2 1.0 CA C:PRO1110 3.7 26.7 1.0 NH1 B:ARG1112 3.9 27.4 1.0 CAI B:GAY1201 4.0 30.1 1.0 N C:PRO1110 4.0 28.0 1.0 NBA B:GAY1201 4.0 34.6 1.0 CAV B:GAY1201 4.1 33.6 1.0 CBC B:GAY1201 4.1 36.3 1.0 CD C:PRO1110 4.3 28.8 1.0 CAH B:GAY1201 4.5 28.9 1.0 C C:LEU1109 4.5 28.3 1.0 O C:LEU1109 4.7 27.4 1.0 NBB B:GAY1201 4.7 35.9 1.0 CG2 C:VAL1174 4.9 25.0 1.0 CAF B:GAY1201 5.0 30.8 1.0

Q.Xiang, Y.Zhang, C.Wang, M.Song, Y.Xu. Discovery and Optimization of 1-(1H-Indol-1-Yl)Ethanone Derivatives As Potent and Selective Cbp Bromodomain Inhibitors To Be Published.