Chlorine in PDB 7env: Crystal Structure of NS5 in Complex with the N-Terminal Bromodomain of BRD2 (BRD2-BD1).

The structure of Crystal Structure of NS5 in Complex with the N-Terminal Bromodomain of BRD2 (BRD2-BD1)., PDB code: 7env was solved by B.Padmanabhan, A.Arole, P.Deshmukh, S.Ashok, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.60 / 2.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.223, 55.893, 67.603, 90, 94.05, 90
R / Rfree (%)	18.8 / 25.9

The binding sites of Chlorine atom in the Crystal Structure of NS5 in Complex with the N-Terminal Bromodomain of BRD2 (BRD2-BD1). (pdb code 7env). 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 NS5 in Complex with the N-Terminal Bromodomain of BRD2 (BRD2-BD1)., PDB code: 7env:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of NS5 in Complex with the N-Terminal Bromodomain of BRD2 (BRD2-BD1).


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 NS5 in Complex with the N-Terminal Bromodomain of BRD2 (BRD2-BD1). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:63.8 occ:1.00 CL1 A:BUX201 0.0 63.8 1.0 C11 A:BUX201 1.7 67.0 1.0 O2 A:BUX201 2.6 58.4 1.0 C10 A:BUX201 2.7 61.1 1.0 ND2 A:ASN156 3.6 30.4 1.0 C12 A:BUX201 3.9 57.1 1.0 C9 A:BUX201 3.9 53.5 1.0 CD2 A:LEU110 4.0 45.8 1.0 CD1 A:LEU110 4.0 40.6 1.0 C8 A:BUX201 4.4 50.4 1.0 CG A:LEU110 4.6 36.1 1.0 CE2 A:TYR155 4.7 27.8 1.0 CG A:ASN156 4.8 29.8 1.0 O3 A:BUX201 4.8 39.8 1.0 O1 A:BUX201 5.0 63.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of NS5 in Complex with the N-Terminal Bromodomain of BRD2 (BRD2-BD1).


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 NS5 in Complex with the N-Terminal Bromodomain of BRD2 (BRD2-BD1). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:65.4 occ:1.00 CL A:BUX201 0.0 65.4 1.0 C4 A:BUX201 1.7 63.3 1.0 C3 A:BUX201 2.7 65.0 1.0 C5 A:BUX201 2.7 63.0 1.0 NZ A:LYS107 3.3 61.4 1.0 O A:HOH335 3.6 37.4 1.0 C A:BUX201 4.0 67.9 1.0 C2 A:BUX201 4.0 64.1 1.0 NE2 A:GLN101 4.0 39.6 1.0 CE A:LYS107 4.1 54.1 1.0 CD A:GLN101 4.1 48.3 1.0 OE1 A:GLN101 4.4 48.6 1.0 C1 A:BUX201 4.5 61.1 1.0 O A:TRP97 4.6 36.8 1.0 CE3 A:TRP97 4.6 36.1 1.0 CG A:GLN101 4.7 40.9 1.0 CZ3 A:TRP97 4.9 33.1 1.0

A.H.Arole, P.Deshmukh, A.Sridhar, B.Padmanabhan. Structural Investigation of A Pyrano-1,3-Oxazine Derivative and the Phenanthridinone Core Moiety Against BRD2 Bromodomains. Acta Crystallogr.,Sect.F V. 78 119 2022.
ISSN: ESSN 2053-230X
PubMed: 35234137
DOI: 10.1107/S2053230X22001066