Nickel in PDB 7olr: Dioxygenase Asqj in Complex with 2 and Alpha-Ketoglutarate

The structure of Dioxygenase Asqj in Complex with 2 and Alpha-Ketoglutarate, PDB code: 7olr was solved by D.Auman, S.L.Mader, F.Ecker, K.Dorst, A.Braeuer, G.Widmalm, M.Groll, V.R.I.Kaila, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.31, 115.9, 66.72, 90, 90, 90
R / Rfree (%)	19.2 / 21.6

The binding sites of Nickel atom in the Dioxygenase Asqj in Complex with 2 and Alpha-Ketoglutarate (pdb code 7olr). 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 Dioxygenase Asqj in Complex with 2 and Alpha-Ketoglutarate, PDB code: 7olr:

Nickel binding site 1 out of 1 in the Dioxygenase Asqj in Complex with 2 and Alpha-Ketoglutarate


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Dioxygenase Asqj in Complex with 2 and Alpha-Ketoglutarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni401 b:53.5 occ:1.00 NE2 A:HIS134 2.1 42.9 1.0 OD1 A:ASP136 2.2 46.4 1.0 NE2 A:HIS211 2.2 42.0 1.0 O5 A:AKG402 2.3 62.0 1.0 O1 A:AKG402 2.3 62.7 1.0 O A:HOH513 2.5 62.4 1.0 CE1 A:HIS134 3.0 43.6 1.0 CE1 A:HIS211 3.1 41.1 1.0 C2 A:AKG402 3.1 64.0 1.0 C1 A:AKG402 3.1 64.3 1.0 CD2 A:HIS134 3.2 42.5 1.0 CG A:ASP136 3.2 47.1 1.0 CD2 A:HIS211 3.3 40.6 1.0 OD2 A:ASP136 3.5 50.0 1.0 ND1 A:HIS211 4.2 39.6 1.0 ND1 A:HIS134 4.2 43.1 1.0 CG A:HIS134 4.3 41.8 1.0 C8 A:58J403 4.3 59.4 1.0 O2 A:AKG402 4.3 64.6 1.0 CG A:HIS211 4.3 40.4 1.0 C3 A:AKG402 4.5 67.0 1.0 CB A:ASP136 4.6 46.2 1.0 C9 A:58J403 4.7 61.0 1.0 C10 A:58J403 4.8 61.2 1.0 OE1 A:GLN131 4.8 47.8 1.0 CA A:ASP136 4.9 45.2 1.0 ND2 A:ASN157 4.9 48.1 1.0

D.Auman, F.Ecker, S.L.Mader, K.M.Dorst, A.Brauer, G.Widmalm, M.Groll, V.R.I.Kaila. Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase Asqj. J.Am.Chem.Soc. V. 144 15622 2022.
ISSN: ESSN 1520-5126
PubMed: 35980821
DOI: 10.1021/JACS.2C05650