Nickel in PDB 6ttm: Hyoscyamine 6-Hydroxylase in Complex with N-Oxalylglycine and Hyoscyamine

The structure of Hyoscyamine 6-Hydroxylase in Complex with N-Oxalylglycine and Hyoscyamine, PDB code: 6ttm was solved by A.Kluza, K.Kurpiewska, B.Mrugala, P.J.Porebski, E.Niedzialkowska, W.Minor, T.Borowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.24 / 1.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.536, 70.780, 78.630, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 20

The structure of Hyoscyamine 6-Hydroxylase in Complex with N-Oxalylglycine and Hyoscyamine also contains other interesting chemical elements:

Strontium

(Sr)

1 atom

The binding sites of Nickel atom in the Hyoscyamine 6-Hydroxylase in Complex with N-Oxalylglycine and Hyoscyamine (pdb code 6ttm). 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 Hyoscyamine 6-Hydroxylase in Complex with N-Oxalylglycine and Hyoscyamine, PDB code: 6ttm:

Nickel binding site 1 out of 1 in the Hyoscyamine 6-Hydroxylase in Complex with N-Oxalylglycine and Hyoscyamine


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Hyoscyamine 6-Hydroxylase in Complex with N-Oxalylglycine and Hyoscyamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni403 b:28.1 occ:1.00 NE2 A:HIS274 2.0 28.8 1.0 O2 A:OGA404 2.1 31.5 1.0 OD1 A:ASP219 2.1 30.5 1.0 NE2 A:HIS217 2.1 27.6 1.0 O2' A:OGA404 2.2 31.4 1.0 O A:HOH512 2.2 27.7 1.0 C2 A:OGA404 2.7 31.1 1.0 C1 A:OGA404 2.8 31.9 1.0 CE1 A:HIS274 3.0 35.8 1.0 CD2 A:HIS274 3.0 29.5 1.0 CD2 A:HIS217 3.0 26.9 1.0 CG A:ASP219 3.1 31.8 1.0 CE1 A:HIS217 3.1 27.4 1.0 OD2 A:ASP219 3.3 32.5 1.0 O A:HOH518 3.9 42.2 1.0 O1 A:OGA404 4.0 32.6 1.0 N1 A:OGA404 4.1 30.0 1.0 ND1 A:HIS274 4.1 32.5 1.0 CG A:HIS274 4.2 29.3 1.0 CG A:HIS217 4.2 26.9 1.0 ND1 A:HIS217 4.2 27.6 1.0 C07 A:HYO402 4.4 30.6 1.0 CB A:ASP219 4.5 29.5 1.0 C4 A:OGA404 4.7 29.3 1.0 N A:ASP219 4.7 28.4 1.0 C12 A:HYO402 4.8 30.4 1.0 CA A:ASP219 4.8 30.2 1.0 C08 A:HYO402 4.8 30.5 1.0

A.Kluza, Z.Wojdyla, B.Mrugala, K.Kurpiewska, P.J.Porebski, E.Niedzialkowska, W.Minor, M.S.Weiss, T.Borowski. Regioselectivity of Hyoscyamine 6 Beta-Hydroxylase-Catalysed Hydroxylation As Revealed By High-Resolution Structural Information and Qm/Mm Calculations Dalton Trans 2020.
ISSN: ESSN 1477-9234
DOI: 10.1039/D0DT00302F