Nickel in PDB 5dfb: Crystal Structure of BRD2(BD2) Mutant W370F in the Free Form

The structure of Crystal Structure of BRD2(BD2) Mutant W370F in the Free Form, PDB code: 5dfb 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)	29.58 / 1.40
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.118, 52.731, 71.464, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 16.9

The binding sites of Nickel atom in the Crystal Structure of BRD2(BD2) Mutant W370F in the Free Form (pdb code 5dfb). 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) Mutant W370F in the Free Form, PDB code: 5dfb:

Nickel binding site 1 out of 1 in the Crystal Structure of BRD2(BD2) Mutant W370F in the Free Form


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) Mutant W370F in the Free Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni501 b:14.2 occ:0.30 O A:HOH641 3.0 12.7 1.0 NH1 A:ARG419 3.2 9.2 1.0 CD A:ARG419 3.8 9.2 1.0 CA A:ALA416 4.1 9.1 1.0 CZ A:ARG419 4.2 8.6 1.0 CB A:ALA416 4.3 9.4 1.0 N A:ALA416 4.3 8.6 1.0 O A:HOH639 4.4 14.1 1.0 NE A:ARG419 4.5 8.7 1.0 C A:ALA415 4.7 8.3 1.0 O A:ALA415 4.8 8.1 1.0 CB A:ALA415 5.0 8.6 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