Chlorine in PDB 7eo5: Crystal Structure of Pyrano 1,3, Oxazine Derivative in Complex with the Second Bromodomain of BRD2

The structure of Crystal Structure of Pyrano 1,3, Oxazine Derivative in Complex with the Second Bromodomain of BRD2, PDB code: 7eo5 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)	29.07 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	52.102, 71.121, 31.852, 90, 90, 90
R / Rfree (%)	17.4 / 22.4

The binding sites of Chlorine atom in the Crystal Structure of Pyrano 1,3, Oxazine Derivative in Complex with the Second Bromodomain of BRD2 (pdb code 7eo5). 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 Pyrano 1,3, Oxazine Derivative in Complex with the Second Bromodomain of BRD2, PDB code: 7eo5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Pyrano 1,3, Oxazine Derivative in Complex with the Second Bromodomain of BRD2


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 Pyrano 1,3, Oxazine Derivative in Complex with the Second Bromodomain of BRD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:91.6 occ:1.00 CL1 A:BUX602 0.0 91.6 1.0 C11 A:BUX602 1.7 40.6 1.0 O2 A:BUX602 2.5 47.1 1.0 C10 A:BUX602 2.6 45.6 1.0 ND2 A:ASN429 2.8 11.9 1.0 CE2 A:TYR428 3.2 15.3 1.0 CD2 A:TYR428 3.3 13.6 1.0 CD1 A:LEU383 3.3 12.2 1.0 CG A:ASN429 3.8 23.5 1.0 C12 A:BUX602 3.8 35.2 1.0 C9 A:BUX602 3.9 43.3 1.0 OD1 A:ASN429 4.0 18.3 1.0 O A:HOH809 4.0 42.2 1.0 CD2 A:LEU383 4.2 13.3 1.0 C8 A:BUX602 4.3 38.4 1.0 CG A:LEU383 4.3 18.4 1.0 CZ A:TYR428 4.4 14.0 1.0 CG A:TYR428 4.6 12.3 1.0 O3 A:BUX602 4.7 51.5 1.0 O1 A:BUX602 5.0 48.6 1.0 OH A:TYR428 5.0 16.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Pyrano 1,3, Oxazine Derivative in Complex with the Second Bromodomain of BRD2


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 Pyrano 1,3, Oxazine Derivative in Complex with the Second Bromodomain of BRD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:67.1 occ:1.00 CL A:BUX602 0.0 67.1 1.0 C4 A:BUX602 1.7 31.1 1.0 C3 A:BUX602 2.7 44.3 1.0 C5 A:BUX602 2.7 46.6 1.0 O A:HOH825 2.7 37.3 1.0 O A:HOH827 3.3 46.9 1.0 C A:BUX602 4.0 54.1 1.0 C2 A:BUX602 4.0 36.3 1.0 O A:HOH709 4.3 37.0 1.0 O A:HOH774 4.4 32.5 1.0 C1 A:BUX602 4.5 48.8 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