Nickel in PDB 4qev: Crystal Structure of BRD2(BD2) Mutant with Ligand Me 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]Propanoate)

The structure of Crystal Structure of BRD2(BD2) Mutant with Ligand Me 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]Propanoate), PDB code: 4qev 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)	32.07 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	52.516, 71.468, 32.067, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.6

The structure of Crystal Structure of BRD2(BD2) Mutant with Ligand Me 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]Propanoate) 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 Me 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]Propanoate) (pdb code 4qev). 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 Me 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]Propanoate), PDB code: 4qev:

Nickel binding site 1 out of 1 in the Crystal Structure of BRD2(BD2) Mutant with Ligand Me 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]Propanoate)


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 Me 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]Propanoate) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni503 b:10.8 occ:0.30 O A:HOH604 3.1 6.5 1.0 NH1 A:ARG419 3.3 4.1 1.0 CD A:ARG419 3.8 3.8 1.0 CA A:ALA416 4.1 4.6 1.0 CZ A:ARG419 4.3 4.0 1.0 CB A:ALA416 4.3 4.9 1.0 N A:ALA416 4.4 4.6 1.0 O A:HOH607 4.4 13.8 1.0 NE A:ARG419 4.5 3.8 1.0 C A:ALA415 4.7 4.6 1.0 O A:ALA415 4.9 4.4 1.0 CB A:ALA415 5.0 4.8 1.0 CG A:ARG419 5.0 3.6 1.0 O A:GLN412 5.0 7.7 1.0

C.Tallant, M.Baud, E.Lin-Shiao, D.Y.Chirgadze, A.Ciulli. Crystal Structure of BRD2(BD2) Mutant with Ligand MB177 Bound To Be Published.