Chlorine in PDB 5ig6: Ultra-High Resolution Crystal Structure of Second Bromodomain of BRD2 in Complex with Inhibitor 6B3

The structure of Ultra-High Resolution Crystal Structure of Second Bromodomain of BRD2 in Complex with Inhibitor 6B3, PDB code: 5ig6 was solved by S.K.Tripathi, B.Padmanabhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 0.91
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.000, 52.370, 71.460, 90.00, 90.00, 90.00
R / Rfree (%)	12.5 / 14.3

The binding sites of Chlorine atom in the Ultra-High Resolution Crystal Structure of Second Bromodomain of BRD2 in Complex with Inhibitor 6B3 (pdb code 5ig6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ultra-High Resolution Crystal Structure of Second Bromodomain of BRD2 in Complex with Inhibitor 6B3, PDB code: 5ig6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ultra-High Resolution Crystal Structure of Second Bromodomain of BRD2 in Complex with Inhibitor 6B3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ultra-High Resolution Crystal Structure of Second Bromodomain of BRD2 in Complex with Inhibitor 6B3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:8.5 occ:0.50 NE2 A:GLN412 3.1 6.1 0.5 NH1 A:ARG419 3.2 7.0 1.0 CD A:ARG419 3.8 7.2 1.0 CA A:ALA416 4.1 5.6 1.0 CD A:GLN412 4.1 15.9 0.5 CZ A:ARG419 4.3 6.1 1.0 CB A:ALA416 4.3 6.8 1.0 N A:ALA416 4.4 5.2 1.0 O A:HOH601 4.4 16.3 1.0 O A:HOH691 4.5 6.3 0.5 NE A:ARG419 4.5 6.5 1.0 OE1 A:GLN412 4.5 15.2 0.5 O A:HOH768 4.5 30.0 1.0 C A:ALA415 4.8 5.0 1.0 O A:ALA415 4.9 5.3 1.0 CG A:ARG419 5.0 5.4 1.0 CB A:ARG419 5.0 5.4 1.0

Chlorine binding site 2 out of 2 in the Ultra-High Resolution Crystal Structure of Second Bromodomain of BRD2 in Complex with Inhibitor 6B3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ultra-High Resolution Crystal Structure of Second Bromodomain of BRD2 in Complex with Inhibitor 6B3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:14.8 occ:1.00 OH A:TYR386 2.8 7.5 1.0 O A:HOH621 2.9 4.0 0.5 O A:HOH707 2.9 7.4 1.0 O A:HOH678 3.0 10.4 0.5 O A:MET394 3.1 6.2 1.0 N A:MET394 3.1 6.1 1.0 ND2 A:ASN424 3.3 7.3 1.0 CA A:PRO393 3.6 7.0 1.0 O A:HOH621 3.8 11.2 0.5 C A:PRO393 3.8 6.6 1.0 CB A:ASN424 3.9 5.6 1.0 C A:MET394 3.9 5.3 1.0 CZ A:TYR386 3.9 6.6 1.0 CB A:PRO393 4.0 9.0 1.0 O A:HOH678 4.0 4.5 0.5 CG A:ASN424 4.1 6.4 1.0 O A:HOH610 4.1 10.0 1.0 CA A:MET394 4.1 5.5 1.0 CG2 A:VAL376 4.2 8.4 1.0 CE2 A:TYR386 4.2 6.8 1.0 CG2 A:ILE390 4.5 7.5 1.0 O A:HOH629 4.5 8.0 1.0 N A:PRO393 4.9 7.2 1.0 CB A:VAL376 4.9 7.8 1.0

S.Tripathi, S.Mathur, P.Deshmukh, R.Manjula, B.Padmanabhan. A Novel Phenanthridionone Based Scaffold As A Potential Inhibitor of the BRD2 Bromodomain: Crystal Structure of the Complex Plos One V. 11 56344 2016.
ISSN: ESSN 1932-6203
PubMed: 27243809
DOI: 10.1371/JOURNAL.PONE.0156344