Nickel in PDB 6mxt: Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71

All present enzymatic activity of Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71:
3.2.1.17;

The structure of Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71, PDB code: 6mxt was solved by M.Masureel, Y.Zou, L.P.Picard, E.Van Der Westhuizen, J.P.Mahoney, J.P.G.L.M.Rodrigues, T.J.Mildorf, R.O.Dror, D.E.Shaw, M.Bouvier, E.Pardon, J.Steyaert, R.K.Sunahara, W.I.Weis, C.Zhang, B.K.Kobilka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.52 / 2.96
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	178.682, 52.589, 125.917, 90.00, 123.86, 90.00
R / Rfree (%)	20.5 / 24.5

The structure of Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Nickel atom in the Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71 (pdb code 6mxt). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 3 binding sites of Nickel where determined in the Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71, PDB code: 6mxt:
Jump to Nickel binding site number: 1; 2; 3;

Nickel binding site 1 out of 3 in the Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71


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 Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1403 b:0.9 occ:1.00 NE2 A:HIS1172 2.2 54.6 1.0 OE2 A:GLU1107 2.3 75.4 1.0 O A:HOH1516 2.9 21.9 1.0 CD A:GLU1107 3.2 70.6 1.0 CD2 A:HIS1172 3.2 54.7 1.0 CE1 A:HIS1172 3.2 55.8 1.0 CG A:GLU1107 3.8 65.9 1.0 OE1 A:GLU1107 4.1 69.7 1.0 CB A:GLU1107 4.2 62.3 1.0 O A:GLN1170 4.2 51.4 1.0 ND1 A:HIS1172 4.3 56.5 1.0 CG A:HIS1172 4.4 54.4 1.0 OE1 A:GLN1170 4.4 62.1 1.0 NH2 A:ARG1175 4.7 53.0 1.0 O A:ILE1169 4.9 44.7 1.0 CA A:GLN1170 4.9 50.8 1.0 C A:GLN1170 4.9 51.4 1.0

Nickel binding site 2 out of 3 in the Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71 within 5.0Å range: probe atom residue distance (Å) B Occ N:Ni201 b:37.0 occ:1.00 ND1 N:HIS119 2.2 57.7 1.0 NE2 N:HIS121 2.3 71.4 1.0 CE1 N:HIS121 2.9 70.0 1.0 CE1 N:HIS119 3.0 55.2 1.0 CG N:HIS119 3.3 60.8 1.0 CD2 N:HIS121 3.4 74.5 1.0 CB N:HIS119 3.7 68.6 1.0 CA N:HIS119 3.8 75.9 1.0 ND1 N:HIS121 4.1 71.4 1.0 NE2 N:HIS119 4.2 54.9 1.0 CD2 N:HIS119 4.3 57.5 1.0 CG N:HIS121 4.4 75.2 1.0 O N:HIS119 4.5 83.0 1.0 C N:HIS119 4.6 80.2 1.0 N N:HIS119 4.9 77.7 1.0

Nickel binding site 3 out of 3 in the Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Crystal Structure of Human BETA2 Adrenergic Receptor Bound to Salmeterol and NB71 within 5.0Å range: probe atom residue distance (Å) B Occ N:Ni202 b:86.5 occ:1.00 ND1 N:HIS117 2.4 99.4 1.0 NE2 N:HIS122 2.4 90.7 1.0 ND1 N:HIS120 3.0 0.9 1.0 CE1 N:HIS122 3.1 93.5 1.0 CE1 N:HIS117 3.1 0.6 1.0 CG N:HIS117 3.6 94.4 1.0 CD2 N:HIS122 3.6 91.0 1.0 CB N:HIS120 3.7 95.6 1.0 CG N:HIS120 3.7 99.9 1.0 CB N:HIS117 4.0 89.2 1.0 CE1 N:HIS120 4.0 0.6 1.0 CA N:HIS117 4.3 86.4 1.0 ND1 N:HIS122 4.3 95.5 1.0 NE2 N:HIS117 4.3 99.7 1.0 CD2 N:HIS117 4.6 96.1 1.0 CG N:HIS122 4.6 93.8 1.0 CD2 N:HIS120 4.9 0.7 1.0

M.Masureel, Y.Zou, L.P.Picard, E.Van Der Westhuizen, J.P.Mahoney, J.P.G.L.M.Rodrigues, T.J.Mildorf, R.O.Dror, D.E.Shaw, M.Bouvier, E.Pardon, J.Steyaert, R.K.Sunahara, W.I.Weis, C.Zhang, B.K.Kobilka. Structural Insights Into Binding Specificity, Efficacy and Bias of A BETA2AR Partial Agonist. Nat. Chem. Biol. V. 14 1059 2018.
ISSN: ESSN 1552-4469
PubMed: 30327561
DOI: 10.1038/S41589-018-0145-X