Nickel in PDB 5dfc: Crystal Structure of BRD2(BD2) W370F Mutant with Ligand I-Bet 762 Bound

The structure of Crystal Structure of BRD2(BD2) W370F Mutant with Ligand I-Bet 762 Bound, PDB code: 5dfc was solved by C.Tallant, M.Baud, E.Lin-Shiao, D.Y.Chirgadze, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.45 / 1.50
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.029, 52.677, 71.031, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 17.1

The structure of Crystal Structure of BRD2(BD2) W370F Mutant with Ligand I-Bet 762 Bound also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Nickel atom in the Crystal Structure of BRD2(BD2) W370F Mutant with Ligand I-Bet 762 Bound (pdb code 5dfc). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total only one binding site of Nickel was determined in the Crystal Structure of BRD2(BD2) W370F Mutant with Ligand I-Bet 762 Bound, PDB code: 5dfc:

Nickel binding site 1 out of 1 in the Crystal Structure of BRD2(BD2) W370F Mutant with Ligand I-Bet 762 Bound


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of BRD2(BD2) W370F Mutant with Ligand I-Bet 762 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni504 b:12.6 occ:0.30 O A:HOH637 3.0 12.2 1.0 NH1 A:ARG419 3.2 8.1 1.0 CD A:ARG419 3.7 7.8 1.0 CA A:ALA416 4.1 7.7 1.0 CZ A:ARG419 4.2 8.0 1.0 CB A:ALA416 4.3 7.9 1.0 N A:ALA416 4.3 7.5 1.0 O A:HOH646 4.3 13.1 1.0 NE A:ARG419 4.4 7.7 1.0 C A:ALA415 4.7 7.3 1.0 O A:ALA415 4.8 7.1 1.0 CG A:ARG419 5.0 7.5 1.0 CB A:ALA415 5.0 7.4 1.0 O A:GLN412 5.0 9.7 1.0

M.G.Baud, E.Lin-Shiao, M.Zengerle, C.Tallant, A.Ciulli. New Synthetic Routes to Triazolo-Benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach For Selective Bromo and Extra-Terminal (Bet) Bromodomain Inhibition. J.Med.Chem. V. 59 1492 2016.
ISSN: ISSN 0022-2623
PubMed: 26367539
DOI: 10.1021/ACS.JMEDCHEM.5B01135