Chlorine in PDB 6jke: Discovery and the Crystal Structure of NS5 in Complex with the N- Terminal Bromodomain of BRD2.

The structure of Discovery and the Crystal Structure of NS5 in Complex with the N- Terminal Bromodomain of BRD2., PDB code: 6jke was solved by B.Padmanabhan, S.Mathur, P.Deshmukh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.67 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.368, 55.750, 67.850, 90.00, 94.16, 90.00
R / Rfree (%)	18.6 / 22.6

The binding sites of Chlorine atom in the Discovery and the Crystal Structure of NS5 in Complex with the N- Terminal Bromodomain of BRD2. (pdb code 6jke). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Discovery and the Crystal Structure of NS5 in Complex with the N- Terminal Bromodomain of BRD2., PDB code: 6jke:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Discovery and the Crystal Structure of NS5 in Complex with the N- Terminal 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 Discovery and the Crystal Structure of NS5 in Complex with the N- Terminal Bromodomain of BRD2. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:60.4 occ:1.00 CL1 A:BUX201 0.0 60.4 1.0 C11 A:BUX201 1.7 42.1 1.0 O2 A:BUX201 2.5 48.3 1.0 C10 A:BUX201 2.7 51.9 1.0 O A:HOH432 3.1 38.6 1.0 OD1 A:ASN156 3.2 20.7 1.0 O A:HOH450 3.5 45.2 1.0 C12 A:BUX201 3.8 36.1 1.0 O A:HOH338 3.9 41.5 1.0 C9 A:BUX201 3.9 41.3 1.0 CD2 A:LEU110 4.0 28.6 1.0 CD1 A:LEU110 4.2 27.1 1.0 CG A:ASN156 4.3 15.4 1.0 C8 A:BUX201 4.4 43.7 1.0 CE2 A:TYR155 4.5 15.9 1.0 O3 A:BUX201 4.7 22.9 1.0 CG A:LEU110 4.7 24.2 1.0 ND2 A:ASN156 4.8 14.0 1.0 O A:HOH386 5.0 50.4 1.0 CD2 A:TYR155 5.0 15.4 1.0

Chlorine binding site 2 out of 2 in the Discovery and the Crystal Structure of NS5 in Complex with the N- Terminal 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 Discovery and the Crystal Structure of NS5 in Complex with the N- Terminal Bromodomain of BRD2. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:47.5 occ:0.50 CL A:BUX201 0.0 47.5 0.5 C4 A:BUX201 1.7 30.1 0.5 C3 A:BUX201 2.7 35.9 0.5 C5 A:BUX201 2.7 40.0 0.5 NZ A:LYS107 3.3 48.2 1.0 O A:HOH329 3.9 30.6 1.0 C A:BUX201 4.0 42.2 0.5 C2 A:BUX201 4.0 40.9 1.0 NE2 A:GLN101 4.1 21.1 1.0 CE A:LYS107 4.2 37.8 1.0 CD A:GLN101 4.3 22.9 1.0 CE3 A:TRP97 4.4 22.3 1.0 C1 A:BUX201 4.5 40.4 0.5 OE1 A:GLN101 4.6 26.2 1.0 CZ3 A:TRP97 4.6 23.8 1.0 O A:TRP97 4.8 16.8 1.0 O A:HOH395 5.0 20.0 0.5 O A:HOH361 5.0 41.2 1.0

P.Deshmukh, S.Mathur, G.Gangadharan, G.Krishnappa, N.Dalavaikodihalli Nanjaiah, B.Padmanabhan. Novel Pyrano 1,3 Oxazine Based Ligand Inhibits the Epigenetic Reader HBRD2 in Glioblastoma. Biochem.J. V. 477 2263 2020.
ISSN: ESSN 1470-8728
PubMed: 32484211
DOI: 10.1042/BCJ20200339