Chlorine in PDB 5bt4: Crystal Structure of BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe

The structure of Crystal Structure of BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe, PDB code: 5bt4 was solved by C.Tallant, D.Hay, T.Krojer, G.Nunez-Alonso, S.Picaud, J.A.Newman, O.Fedorov, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, P.E.Brennan, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.44 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.923, 91.801, 113.761, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 21.4

The binding sites of Chlorine atom in the Crystal Structure of BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe (pdb code 5bt4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe, PDB code: 5bt4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe


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 BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:26.5 occ:1.00 CL A:2LO201 0.0 26.5 1.0 C16 A:2LO201 1.7 23.9 1.0 C17 A:2LO201 2.7 23.1 1.0 C15 A:2LO201 2.8 23.6 1.0 O A:2LO201 2.9 23.2 1.0 C12 A:2LO201 4.0 22.2 1.0 C14 A:2LO201 4.0 22.8 1.0 C24 A:2LO201 4.2 24.7 1.0 C18 A:2LO201 4.3 23.9 1.0 C25 A:2LO201 4.4 24.3 1.0 C13 A:2LO201 4.5 23.2 1.0 CZ2 A:TRP81 4.7 17.5 1.0 CH2 A:TRP81 4.8 17.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe


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 BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:56.1 occ:1.00 CL B:2LO201 0.0 56.1 1.0 C16 B:2LO201 1.8 47.2 1.0 C17 B:2LO201 2.7 44.7 1.0 C15 B:2LO201 2.9 45.7 1.0 C18 B:2LO201 2.9 47.3 1.0 O B:2LO201 3.3 47.6 1.0 O C:HOH362 3.5 32.3 1.0 O B:HOH428 3.7 25.0 1.0 C11 C:2LO201 3.7 22.2 1.0 C10 C:2LO201 3.8 21.0 1.0 CE C:LYS91 4.0 38.3 1.0 C12 B:2LO201 4.0 41.0 1.0 NZ C:LYS91 4.1 39.8 1.0 C14 B:2LO201 4.1 43.9 1.0 CD B:GLN85 4.4 13.0 1.0 NE2 B:GLN85 4.5 13.9 1.0 C13 B:2LO201 4.6 42.1 1.0 OE1 B:GLN85 4.7 14.6 1.0 CG B:GLN85 4.7 12.1 1.0 C12 C:2LO201 4.8 22.5 1.0 O B:HOH367 4.9 37.8 1.0 O B:HOH359 4.9 22.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe


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 BRD4 First Bromodomain in Complex with Sgc-CBP30 Chemical Probe within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:35.8 occ:1.00 CL C:2LO201 0.0 35.8 1.0 C16 C:2LO201 1.7 25.6 1.0 C17 C:2LO201 2.7 25.7 1.0 C15 C:2LO201 2.8 24.3 1.0 O C:2LO201 2.9 23.4 1.0 N C:PRO82 3.4 13.7 1.0 CA C:PRO82 3.4 14.0 1.0 C C:TRP81 3.5 13.5 1.0 O C:TRP81 3.7 14.9 1.0 C10 B:2LO201 3.7 31.6 1.0 CB C:TRP81 3.9 13.6 1.0 O1 C:2LO201 4.0 31.6 1.0 C12 C:2LO201 4.0 22.5 1.0 CB C:PRO82 4.0 14.2 1.0 CD C:PRO82 4.0 13.6 1.0 CG C:PRO82 4.0 14.4 1.0 C14 C:2LO201 4.0 23.0 1.0 C25 C:2LO201 4.2 30.1 1.0 C9 B:2LO201 4.2 27.8 1.0 N B:2LO201 4.3 25.8 1.0 C11 B:2LO201 4.3 36.1 1.0 C18 C:2LO201 4.3 19.8 1.0 CA C:TRP81 4.4 13.3 1.0 NE2 C:GLN85 4.5 20.4 1.0 C13 C:2LO201 4.5 22.6 1.0 C24 C:2LO201 4.5 31.8 1.0 C22 C:2LO201 4.6 30.3 1.0 C12 B:2LO201 4.6 41.0 1.0 C23 C:2LO201 4.7 30.6 1.0 O C:HOH343 4.7 28.5 1.0 C C:PRO82 4.8 13.6 1.0 C19 C:2LO201 4.9 23.6 1.0 C13 B:2LO201 4.9 42.1 1.0 C21 B:2LO201 4.9 29.7 1.0 N2 C:2LO201 5.0 30.0 1.0

C.Tallant, D.Hay, T.Krojer, G.Nunez-Alonso, S.Picaud, J.A.Newman, O.Fedorov, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, P.E.Brennan, S.Knapp. Crystal Structure of BRD4 First Bromodomain in Complex with A 3,5-Dimethylisoxazol Ligand To Be Published.