Chlorine in PDB 7fh2: Crystal Structure of the First Bromodomain of BRD4 in Complex with 16D10

The structure of Crystal Structure of the First Bromodomain of BRD4 in Complex with 16D10, PDB code: 7fh2 was solved by T.Yokoyama, N.Hirasawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.63 / 2.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.01, 75.876, 110.803, 90, 90, 90
R / Rfree (%)	25.3 / 29.3

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of BRD4 in Complex with 16D10 (pdb code 7fh2). 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 First Bromodomain of BRD4 in Complex with 16D10, PDB code: 7fh2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the First Bromodomain of BRD4 in Complex with 16D10


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 First Bromodomain of BRD4 in Complex with 16D10 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:69.4 occ:1.00 O A:ASN117 3.4 63.1 1.0 NE1 A:TRP120 3.8 56.5 1.0 CE2 A:TRP120 3.8 55.7 1.0 CD1 A:TRP120 4.0 57.2 1.0 CD2 A:TRP120 4.1 53.9 1.0 CG A:TRP120 4.2 54.4 1.0 CZ2 A:TRP120 4.2 59.7 1.0 O A:TYR119 4.3 59.1 1.0 ND2 A:ASN117 4.5 77.0 1.0 C A:ASN117 4.6 66.1 1.0 O A:TYR118 4.7 59.1 1.0 CE3 A:TRP120 4.8 56.5 1.0 CA A:TRP120 4.8 55.8 1.0 C A:TYR119 4.8 57.4 1.0 CH2 A:TRP120 4.9 62.0 1.0 CB A:ASN117 4.9 73.4 1.0 N A:TRP120 5.0 56.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the First Bromodomain of BRD4 in Complex with 16D10


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 First Bromodomain of BRD4 in Complex with 16D10 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:74.5 occ:1.00 O B:ASN117 3.3 60.0 1.0 CE2 B:TRP120 3.9 66.2 1.0 NE1 B:TRP120 3.9 63.7 1.0 CD2 B:TRP120 4.0 62.9 1.0 CD1 B:TRP120 4.0 62.9 1.0 O B:TYR119 4.1 58.4 1.0 ND2 B:ASN117 4.1 66.9 1.0 CG B:TRP120 4.1 62.3 1.0 CZ2 B:TRP120 4.3 66.9 1.0 O B:TYR118 4.5 58.3 1.0 CA B:TRP120 4.5 59.7 1.0 C B:ASN117 4.5 62.0 1.0 C B:TYR119 4.5 58.2 1.0 CE3 B:TRP120 4.6 66.0 1.0 N B:TRP120 4.6 59.7 1.0 C B:TYR118 4.8 57.0 1.0 CH2 B:TRP120 4.9 68.9 1.0 CB B:TRP120 4.9 61.5 1.0 CB B:ASN117 4.9 65.1 1.0 CZ3 B:TRP120 5.0 67.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the First Bromodomain of BRD4 in Complex with 16D10


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 First Bromodomain of BRD4 in Complex with 16D10 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:65.6 occ:1.00 NE1 C:TRP120 3.7 69.7 1.0 ND2 C:ASN121 3.7 64.3 1.0 CD1 C:TRP120 4.2 68.8 1.0 CE2 C:TRP120 4.8 70.7 1.0 CG C:ASN121 5.0 63.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the First Bromodomain of BRD4 in Complex with 16D10


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 First Bromodomain of BRD4 in Complex with 16D10 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl202 b:62.0 occ:1.00 CZ3 D:TRP120 3.3 87.0 1.0 ND2 D:ASN121 3.6 51.8 1.0 CH2 D:TRP120 3.7 88.7 1.0 CE3 D:TRP120 3.9 84.9 1.0 NZ A:LYS102 4.0 71.6 1.0 CZ2 D:TRP120 4.5 88.3 1.0 CD2 D:TRP120 4.7 82.4 1.0 CG D:ASN121 4.9 54.5 1.0 CE2 D:TRP120 5.0 85.2 1.0

R.Segawa, H.Takeda, T.Yokoyama, M.Ishida, C.Miyata, T.Saito, R.Ishihara, T.Nakagita, Y.Sasano, N.Kanoh, Y.Iwabuchi, M.Mizuguchi, M.Hiratsuka, N.Hirasawa. A Chalcone Derivative Suppresses Tslp Induction in Mice and Human Keratinocytes Through Binding to Bet Family Proteins. Biochem Pharmacol V. 194 14819 2021.
ISSN: ISSN 1873-2968
PubMed: 34757034
DOI: 10.1016/J.BCP.2021.114819