Chlorine in PDB 7usi: BRD2-BD1 in Complex with MDP5

The structure of BRD2-BD1 in Complex with MDP5, PDB code: 7usi was solved by T.D.Jayasinghe, D.R.Ronning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.56 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.81, 149.872, 63.819, 90, 112.27, 90
R / Rfree (%)	20.1 / 25

The structure of BRD2-BD1 in Complex with MDP5 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the BRD2-BD1 in Complex with MDP5 (pdb code 7usi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the BRD2-BD1 in Complex with MDP5, PDB code: 7usi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the BRD2-BD1 in Complex with MDP5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of BRD2-BD1 in Complex with MDP5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl212 b:84.2 occ:1.00 O15 A:O6O201 3.4 77.0 1.0 C14 A:O6O201 3.9 67.8 1.0 O A:HOH310 4.0 54.1 1.0 C10 A:O6O201 4.3 70.6 1.0 CB A:ASP161 4.4 51.9 1.0 C09 A:O6O201 4.5 61.4 1.0 SD A:MET165 4.5 47.0 1.0 N A:ILE162 4.7 49.5 1.0 CB A:ILE162 4.8 47.3 1.0 CD1 A:ILE162 4.9 48.5 1.0

Chlorine binding site 2 out of 6 in the BRD2-BD1 in Complex with MDP5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of BRD2-BD1 in Complex with MDP5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl212 b:83.3 occ:1.00 O15 B:O6O201 3.1 77.9 1.0 C14 B:O6O201 3.6 69.8 1.0 O B:HOH309 3.9 57.4 1.0 C10 B:O6O201 4.0 69.1 1.0 C09 B:O6O201 4.2 59.8 1.0 CB B:ASP161 4.4 59.9 1.0 SD B:MET165 4.6 48.2 1.0 N B:ILE162 4.6 48.4 1.0 CD1 B:ILE162 4.7 51.2 1.0 CB B:ILE162 4.7 54.4 1.0 O24 B:O6O201 4.9 63.2 1.0 CA B:ILE162 5.0 49.5 1.0

Chlorine binding site 3 out of 6 in the BRD2-BD1 in Complex with MDP5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of BRD2-BD1 in Complex with MDP5 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl208 b:87.9 occ:1.00 O15 C:O6O203 3.7 82.8 1.0 C14 C:O6O203 4.0 81.3 1.0 CB C:ASP161 4.2 73.5 1.0 SD C:MET165 4.2 63.6 1.0 O24 C:O6O203 4.5 76.8 1.0 C10 C:O6O203 4.7 79.6 1.0 N C:ILE162 4.8 61.0 1.0 CE C:MET165 4.9 56.4 1.0 OD2 C:ASP161 4.9 84.8 1.0 CZ2 C:TRP97 4.9 60.7 1.0 C09 C:O6O203 5.0 74.5 1.0 CG C:ASP161 5.0 78.8 1.0

Chlorine binding site 4 out of 6 in the BRD2-BD1 in Complex with MDP5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of BRD2-BD1 in Complex with MDP5 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl204 b:86.8 occ:1.00 SD D:MET165 3.9 62.2 1.0 O15 D:O6O201 4.2 87.0 1.0 CB D:ASP161 4.2 74.3 1.0 N D:ILE162 4.5 62.5 1.0 CE D:MET165 4.6 60.7 1.0 C14 D:O6O201 4.6 87.0 1.0 OD2 D:ASP161 4.7 78.5 1.0 O24 D:O6O201 4.7 80.5 1.0 CD1 D:ILE162 4.8 68.1 1.0 CA D:ILE162 4.9 68.1 1.0 CB D:ILE162 5.0 70.1 1.0

Chlorine binding site 5 out of 6 in the BRD2-BD1 in Complex with MDP5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of BRD2-BD1 in Complex with MDP5 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl212 b:82.4 occ:1.00 O15 E:O6O203 3.7 72.9 1.0 C14 E:O6O203 3.9 67.2 1.0 SD E:MET165 4.2 51.6 1.0 CZ2 E:TRP97 4.4 54.6 1.0 CH2 E:TRP97 4.5 59.8 1.0 C10 E:O6O203 4.5 69.7 1.0 CB E:ASP161 4.6 63.0 1.0 N E:ILE162 4.8 51.3 1.0 C09 E:O6O203 4.8 65.1 1.0 CE E:MET165 4.9 47.4 1.0 CB E:ILE162 5.0 56.5 1.0

Chlorine binding site 6 out of 6 in the BRD2-BD1 in Complex with MDP5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of BRD2-BD1 in Complex with MDP5 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl207 b:82.0 occ:1.00 O15 F:O6O201 3.8 68.5 1.0 C14 F:O6O201 4.0 67.7 1.0 SD F:MET165 4.1 53.3 1.0 C10 F:O6O201 4.5 71.7 1.0 CB F:ASP161 4.5 62.6 1.0 CZ2 F:TRP97 4.7 51.9 1.0 N F:ILE162 4.7 49.2 1.0 CH2 F:TRP97 4.8 57.9 1.0 C09 F:O6O201 4.8 62.2 1.0 CD1 F:ILE162 4.9 49.7 1.0 CB F:ILE162 4.9 55.1 1.0 CA F:ILE162 4.9 55.6 1.0 CE F:MET165 5.0 45.9 1.0

B.Sethi, V.Kumar, T.D.Jayasinghe, Y.Dong, D.R.Ronning, H.A.Zhong, D.W.Coulter, R.I.Mahato. Targeting BRD4 and PI3K Signaling Pathways For the Treatment of Medulloblastoma. J Control Release V. 354 80 2023.
ISSN: ISSN 1873-4995
PubMed: 36599397
DOI: 10.1016/J.JCONREL.2022.12.055