Fluorine in PDB 6yil: Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand

All present enzymatic activity of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand:
2.3.1.48;

The structure of Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand, PDB code: 6yil was solved by S.Picaud, M.Brand, K.Tobias, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Conway, P.Filippakopoulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.00 / 1.22
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	94.260, 34.620, 40.110, 90.00, 107.29, 90.00
R / Rfree (%)	13.2 / 15.1

The binding sites of Fluorine atom in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand (pdb code 6yil). 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 Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand, PDB code: 6yil:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


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 Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:14.5 occ:1.00 F1 A:OSQ1201 0.0 14.5 1.0 C11 A:OSQ1201 1.3 11.9 1.0 F2 A:OSQ1201 2.2 11.6 1.0 C10 A:OSQ1201 2.3 11.0 1.0 C12 A:OSQ1201 2.3 13.0 1.0 N3 A:OSQ1201 3.2 12.3 1.0 C13 A:OSQ1201 3.2 15.0 1.0 O A:HOH1450 3.5 37.1 1.0 N2 A:OSQ1201 3.6 12.8 1.0 O A:HOH1452 3.7 38.0 1.0 O A:HOH1372 3.7 17.8 1.0 O A:LEU1109 3.9 9.0 1.0 NE2 A:GLN1113 4.2 8.3 0.5 C21 A:OSQ1201 4.2 13.1 1.0 O1 A:OSQ1201 4.3 10.8 1.0 C A:LEU1109 4.4 8.0 1.0 C9 A:OSQ1201 4.4 12.5 1.0 CA A:PRO1110 4.6 7.3 1.0 C20 A:OSQ1201 4.7 14.1 1.0 CD A:GLN1113 4.7 12.9 0.5 N A:PRO1110 4.7 7.4 1.0 C14 A:OSQ1201 4.8 17.0 1.0 OE1 A:GLN1113 4.9 14.3 0.5 O A:HOH1438 4.9 37.5 1.0 CB A:LEU1109 4.9 9.2 0.5 CB A:LEU1109 4.9 8.6 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand


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 Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:11.6 occ:1.00 F2 A:OSQ1201 0.0 11.6 1.0 C11 A:OSQ1201 1.4 11.9 1.0 F1 A:OSQ1201 2.2 14.5 1.0 C10 A:OSQ1201 2.4 11.0 1.0 C12 A:OSQ1201 2.4 13.0 1.0 N3 A:OSQ1201 2.7 12.3 1.0 N2 A:OSQ1201 2.8 12.8 1.0 C21 A:OSQ1201 2.9 13.1 1.0 O1 A:OSQ1201 3.1 10.8 1.0 C20 A:OSQ1201 3.1 14.1 1.0 CA A:PRO1110 3.2 7.3 1.0 C9 A:OSQ1201 3.2 12.5 1.0 C13 A:OSQ1201 3.2 15.0 1.0 N A:PRO1110 3.5 7.4 1.0 CB A:PRO1110 3.6 8.2 1.0 CG A:PRO1110 3.7 9.4 1.0 C16 A:OSQ1201 3.7 13.2 1.0 O A:LEU1109 3.8 9.0 1.0 C A:LEU1109 3.8 8.0 1.0 C19 A:OSQ1201 4.1 14.5 1.0 CD A:PRO1110 4.1 8.1 1.0 C8 A:OSQ1201 4.3 12.5 1.0 C A:PRO1110 4.4 7.7 1.0 C15 A:OSQ1201 4.4 17.1 1.0 C14 A:OSQ1201 4.4 17.0 1.0 NE2 A:GLN1113 4.6 8.3 0.5 C17 A:OSQ1201 4.6 14.0 1.0 CB A:LEU1109 4.7 9.2 0.5 CB A:LEU1109 4.7 8.6 0.5 C18 A:OSQ1201 4.7 14.5 1.0 O A:PRO1110 4.7 8.3 1.0 CA A:LEU1109 4.9 7.8 1.0 O A:HOH1390 4.9 16.7 1.0 O A:HOH1364 5.0 14.9 1.0 O A:HOH1372 5.0 17.8 1.0 C7 A:OSQ1201 5.0 12.9 1.0

S.Picaud, M.Brand, K.Tobias, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Conway, P.Filippakopoulos. Crystal Structure of the Crebbp Bromodomain in Complex with A Tetrahydroquinoxaline Ligand To Be Published.