Chlorine in PDB 5fh8: Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28

The structure of Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28, PDB code: 5fh8 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)	64.55 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.580, 62.420, 65.820, 90.00, 91.75, 90.00
R / Rfree (%)	18.7 / 22.4

The binding sites of Chlorine atom in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28 (pdb code 5fh8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28, PDB code: 5fh8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:16.3 occ:1.00 CL A:5XK801 0.0 16.3 1.0 C13 A:5XK801 1.8 15.3 1.0 C12 A:5XK801 2.7 15.1 1.0 C14 A:5XK801 2.8 14.8 1.0 O A:5XK801 2.9 16.0 1.0 O A:MET731 3.1 14.1 1.0 C15 A:5XK801 3.2 15.5 1.0 OH A:TYR696 3.3 16.2 1.0 O A:HOH940 3.4 17.0 1.0 CG A:MET731 3.7 15.7 1.0 CB A:ALA735 3.7 15.1 1.0 N A:ALA735 3.8 14.8 1.0 C11 A:5XK801 4.0 15.4 1.0 CA A:ALA735 4.0 15.0 1.0 C A:MET731 4.0 13.8 1.0 C9 A:5XK801 4.0 14.8 1.0 O A:MET704 4.1 16.2 1.0 CD1 A:PHE684 4.3 16.0 1.0 CB A:ASN734 4.3 16.1 1.0 CA A:MET731 4.4 14.6 1.0 CE1 A:PHE684 4.5 17.3 1.0 C10 A:5XK801 4.5 15.4 1.0 CZ A:TYR696 4.6 17.2 1.0 C A:ASN734 4.6 15.3 1.0 N1 A:5XK801 4.6 17.2 1.0 CB A:MET731 4.7 15.9 1.0 SD A:MET731 4.9 16.9 1.0 CD1 A:LEU687 5.0 21.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:18.0 occ:1.00 CL B:5XK801 0.0 18.0 1.0 C13 B:5XK801 1.7 15.8 1.0 C12 B:5XK801 2.7 15.8 1.0 C14 B:5XK801 2.7 15.5 1.0 O B:5XK801 2.8 17.4 1.0 C15 B:5XK801 3.2 16.0 1.0 O B:MET731 3.2 17.9 1.0 OH B:TYR696 3.3 17.9 1.0 O B:HOH922 3.4 18.4 1.0 CG B:MET731 3.6 17.5 1.0 CB B:ALA735 3.7 17.7 1.0 N B:ALA735 3.7 18.2 1.0 C11 B:5XK801 3.9 17.1 1.0 CA B:ALA735 4.0 18.1 1.0 O B:MET704 4.0 19.1 1.0 C9 B:5XK801 4.0 15.2 1.0 C B:MET731 4.1 18.1 1.0 CD1 B:PHE684 4.2 18.1 1.0 CB B:ASN734 4.3 18.6 1.0 CE1 B:PHE684 4.4 18.9 1.0 CA B:MET731 4.5 17.0 1.0 C10 B:5XK801 4.5 15.2 1.0 N1 B:5XK801 4.5 16.4 1.0 C B:ASN734 4.6 18.7 1.0 CZ B:TYR696 4.6 17.8 1.0 CB B:MET731 4.6 17.4 1.0 SD B:MET731 4.8 18.4 1.0 CD1 B:LEU687 4.9 23.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl801 b:19.7 occ:1.00 CL C:5XK801 0.0 19.7 1.0 C13 C:5XK801 1.7 18.1 1.0 C12 C:5XK801 2.6 17.4 1.0 C14 C:5XK801 2.7 18.9 1.0 O C:5XK801 2.9 22.1 1.0 O C:MET731 3.1 18.4 1.0 C15 C:5XK801 3.2 19.5 1.0 OH C:TYR696 3.3 22.4 1.0 O C:HOH916 3.3 19.7 1.0 CB C:ALA735 3.7 17.9 1.0 N C:ALA735 3.7 17.6 1.0 CG C:MET731 3.7 19.1 1.0 CA C:ALA735 3.9 17.7 1.0 C11 C:5XK801 3.9 18.9 1.0 C9 C:5XK801 4.0 17.8 1.0 C C:MET731 4.1 18.4 1.0 O C:MET704 4.1 20.4 1.0 CB C:ASN734 4.2 19.2 1.0 CD1 C:PHE684 4.2 18.7 1.0 C C:ASN734 4.4 18.2 1.0 CE1 C:PHE684 4.5 19.3 1.0 CA C:MET731 4.5 18.7 1.0 C10 C:5XK801 4.5 18.2 1.0 CZ C:TYR696 4.5 22.2 1.0 N1 C:5XK801 4.6 18.6 1.0 CB C:MET731 4.7 19.1 1.0 CD1 C:LEU687 4.8 29.6 1.0 CA C:ASN734 4.9 18.7 1.0 SD C:MET731 5.0 20.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Fifth Bromodomain of Human PB1 in Complex with Compound 28 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl801 b:19.3 occ:1.00 CL D:5XK801 0.0 19.3 1.0 C13 D:5XK801 1.7 18.0 1.0 C12 D:5XK801 2.6 16.8 1.0 C14 D:5XK801 2.7 16.8 1.0 O D:5XK801 2.9 18.4 1.0 O D:MET731 3.1 18.0 1.0 C15 D:5XK801 3.2 16.6 1.0 OH D:TYR696 3.3 19.1 1.0 O D:HOH916 3.4 19.6 1.0 CG D:MET731 3.6 19.7 1.0 N D:ALA735 3.7 16.2 1.0 CB D:ALA735 3.7 16.4 1.0 C11 D:5XK801 3.9 17.8 1.0 CA D:ALA735 4.0 15.9 1.0 C D:MET731 4.0 18.3 1.0 C9 D:5XK801 4.0 15.9 1.0 O D:MET704 4.1 20.6 1.0 CB D:ASN734 4.2 19.0 1.0 CD1 D:PHE684 4.2 19.3 1.0 CE1 D:PHE684 4.3 18.9 1.0 C D:ASN734 4.4 17.2 1.0 CA D:MET731 4.4 19.2 1.0 C10 D:5XK801 4.5 16.5 1.0 CZ D:TYR696 4.6 19.3 1.0 CB D:MET731 4.6 19.5 1.0 N1 D:5XK801 4.6 17.3 1.0 CA D:ASN734 4.9 18.7 1.0 SD D:MET731 4.9 20.4 1.0 CD2 D:LEU687 5.0 23.3 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