Nickel in PDB 4qew: Crystal Structure of BRD2(BD2) Mutant with Ligand Et Bound (Methyl (2R)- 2-[(4S)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4H-[1,2, 4]Triazolo[4,3-A][1, 4]Benzodiazepin-4-Yl]Butanoate)

The structure of Crystal Structure of BRD2(BD2) Mutant with Ligand Et Bound (Methyl (2R)- 2-[(4S)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4H-[1,2, 4]Triazolo[4,3-A][1, 4]Benzodiazepin-4-Yl]Butanoate), PDB code: 4qew 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)	35.54 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	52.379, 71.033, 31.979, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21

The structure of Crystal Structure of BRD2(BD2) Mutant with Ligand Et Bound (Methyl (2R)- 2-[(4S)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4H-[1,2, 4]Triazolo[4,3-A][1, 4]Benzodiazepin-4-Yl]Butanoate) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Nickel atom in the Crystal Structure of BRD2(BD2) Mutant with Ligand Et Bound (Methyl (2R)- 2-[(4S)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4H-[1,2, 4]Triazolo[4,3-A][1, 4]Benzodiazepin-4-Yl]Butanoate) (pdb code 4qew). 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 with Ligand Et Bound (Methyl (2R)- 2-[(4S)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4H-[1,2, 4]Triazolo[4,3-A][1, 4]Benzodiazepin-4-Yl]Butanoate), PDB code: 4qew:

Nickel binding site 1 out of 1 in the Crystal Structure of BRD2(BD2) Mutant with Ligand Et Bound (Methyl (2R)- 2-[(4S)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4H-[1,2, 4]Triazolo[4,3-A][1, 4]Benzodiazepin-4-Yl]Butanoate)


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 with Ligand Et Bound (Methyl (2R)- 2-[(4S)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4H-[1,2, 4]Triazolo[4,3-A][1, 4]Benzodiazepin-4-Yl]Butanoate) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni504 b:10.7 occ:0.30 O A:HOH603 3.1 8.6 1.0 NH1 A:ARG419 3.2 6.0 1.0 CD A:ARG419 3.7 5.8 1.0 CA A:ALA416 4.0 6.1 1.0 CZ A:ARG419 4.2 6.0 1.0 N A:ALA416 4.3 6.2 1.0 CB A:ALA416 4.3 6.2 1.0 O A:HOH604 4.3 10.8 1.0 NE A:ARG419 4.4 5.9 1.0 C A:ALA415 4.6 6.2 1.0 O A:ALA415 4.7 6.1 1.0 CG A:ARG419 4.9 5.7 1.0 CB A:ARG419 5.0 5.6 1.0 CB A:ALA415 5.0 6.5 1.0

C.Tallant, M.Baud, E.Lin-Shiao, D.Y.Chirgadze, A.Ciulli. Crystal Structure of BRD2(BD2) Mutant with Ligand MB198 Bound To Be Published.