Chlorine in PDB 5fh7: Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 18

The structure of Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 18, PDB code: 5fh7 was solved by C.Tallant, C.L.Sutherell, P.Siejka, F.J.Sorrell, T.Krojer, S.Picaud, O.Fedorov, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, P.E.Brennan, S.V.Ley, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.53 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.980, 59.210, 138.900, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 20.9

The binding sites of Chlorine atom in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 18 (pdb code 5fh7). 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 Fifth Bromodomain of Human PB1 in Complex with Compound 18, PDB code: 5fh7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 18


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 Fifth Bromodomain of Human PB1 in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:14.4 occ:1.00 CL A:5XL803 0.0 14.4 1.0 C10 A:5XL803 1.7 13.0 1.0 C9 A:5XL803 2.6 14.2 1.0 C11 A:5XL803 2.7 12.8 1.0 O A:5XL803 2.9 14.4 1.0 O A:MET731 3.2 11.4 1.0 C12 A:5XL803 3.2 13.3 1.0 OH A:TYR696 3.3 14.9 1.0 O A:HOH944 3.4 15.0 1.0 CG A:MET731 3.7 12.7 1.0 CB A:ALA735 3.7 13.1 1.0 N A:ALA735 3.7 12.0 1.0 CA A:ALA735 3.9 13.0 1.0 C8 A:5XL803 3.9 14.3 1.0 C6 A:5XL803 4.0 14.4 1.0 C A:MET731 4.1 11.4 1.0 O A:MET704 4.1 14.3 1.0 CD1 A:PHE684 4.1 15.0 1.0 CB A:ASN734 4.2 13.3 1.0 CE1 A:PHE684 4.3 15.4 1.0 CA A:MET731 4.4 12.1 1.0 C A:ASN734 4.5 12.6 1.0 C7 A:5XL803 4.5 14.1 1.0 CZ A:TYR696 4.6 16.2 1.0 N2 A:5XL803 4.6 14.1 1.0 CB A:MET731 4.7 12.4 1.0 SD A:MET731 4.9 13.6 1.0 CA A:ASN734 4.9 12.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 18


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 Fifth Bromodomain of Human PB1 in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:13.9 occ:1.00 CL B:5XL801 0.0 13.9 1.0 C10 B:5XL801 1.7 13.0 1.0 C9 B:5XL801 2.7 14.3 1.0 C11 B:5XL801 2.8 12.7 1.0 O B:5XL801 2.9 13.5 1.0 O B:MET731 3.2 11.9 1.0 C12 B:5XL801 3.2 13.0 1.0 OH B:TYR696 3.3 14.1 1.0 O B:HOH947 3.4 14.6 1.0 N B:ALA735 3.7 13.2 1.0 CG B:MET731 3.7 14.0 1.0 CB B:ALA735 3.7 14.8 1.0 CA B:ALA735 3.9 14.1 1.0 C8 B:5XL801 4.0 14.5 1.0 C6 B:5XL801 4.0 13.4 1.0 O B:MET704 4.1 15.8 1.0 C B:MET731 4.1 12.4 1.0 CB B:ASN734 4.1 13.3 1.0 CD1 B:PHE684 4.4 16.2 1.0 CA B:MET731 4.4 13.3 1.0 C B:ASN734 4.4 13.4 1.0 CE1 B:PHE684 4.5 16.6 1.0 C7 B:5XL801 4.5 14.7 1.0 N2 B:5XL801 4.6 13.7 1.0 CZ B:TYR696 4.6 14.0 1.0 CB B:MET731 4.7 14.1 1.0 CD1 B:LEU687 4.8 17.9 1.0 CA B:ASN734 4.9 13.1 1.0 SD B:MET731 5.0 14.8 1.0

C.L.Sutherell, C.Tallant, O.P.Monteiro, C.Yapp, J.E.Fuchs, O.Fedorov, P.Siejka, S.Muller, S.Knapp, J.D.Brenton, P.E.Brennan, S.V.Ley. Identification and Development of 2,3-Dihydropyrrolo[1,2-A]Quinazolin-5(1H)-One Inhibitors Targeting Bromodomains Within the Switch/Sucrose Nonfermenting Complex. J.Med.Chem. V. 59 5095 2016.
ISSN: ISSN 0022-2623
PubMed: 27119626
DOI: 10.1021/ACS.JMEDCHEM.5B01997