Nickel in PDB 5pkq: Pandda Analysis Group Deposition -- Crystal Structure of JMJD2D After Initial Refinement with No Ligand Modelled (Structure 111)

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD2D After Initial Refinement with No Ligand Modelled (Structure 111), PDB code: 5pkq was solved by N.M.Pearce, T.Krojer, R.Talon, A.R.Bradley, M.Fairhead, R.Sethi, N.Wright, E.Maclean, P.Collins, J.Brandao-Neto, A.Douangamath, Z.Renjie, A.Dias, M.Vollmar, J.Ng, A.Szykowska, N.Burgess-Brown, P.E.Brennan, O.Cox, U.Oppermann, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.47 / 1.28
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.622, 71.622, 150.473, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 18

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD2D After Initial Refinement with No Ligand Modelled (Structure 111) also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Nickel atom in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD2D After Initial Refinement with No Ligand Modelled (Structure 111) (pdb code 5pkq). 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 Pandda Analysis Group Deposition -- Crystal Structure of JMJD2D After Initial Refinement with No Ligand Modelled (Structure 111), PDB code: 5pkq:

Nickel binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD2D After Initial Refinement with No Ligand Modelled (Structure 111)


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD2D After Initial Refinement with No Ligand Modelled (Structure 111) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni402 b:9.7 occ:0.84 OE1 A:GLU194 2.0 10.8 1.0 O2' A:OGA404 2.0 11.7 0.8 O2 A:OGA404 2.1 11.0 0.8 NE2 A:HIS280 2.2 9.5 1.0 O A:HOH580 2.2 14.4 1.0 NE2 A:HIS192 2.2 11.8 1.0 C2 A:OGA404 2.8 12.4 0.8 C1 A:OGA404 2.9 11.1 0.8 CE1 A:HIS280 3.0 9.8 1.0 CE1 A:HIS192 3.1 11.3 1.0 CD A:GLU194 3.1 9.5 1.0 CD2 A:HIS280 3.2 9.0 1.0 CD2 A:HIS192 3.3 10.7 1.0 OE2 A:GLU194 3.4 10.7 1.0 O1 A:OGA404 4.1 12.1 0.8 N1 A:OGA404 4.1 14.3 0.8 ND1 A:HIS280 4.2 8.7 1.0 O A:HOH520 4.2 32.8 1.0 OG A:SER200 4.2 6.7 0.6 ND1 A:HIS192 4.2 11.0 1.0 CG A:HIS280 4.3 8.1 1.0 CG A:HIS192 4.3 10.0 1.0 O1 A:EDO412 4.4 27.8 1.0 CG A:GLU194 4.4 8.4 1.0 O A:HOH865 4.8 43.0 1.0 CB A:SER200 4.8 10.9 0.4 C4 A:OGA404 4.8 16.8 0.8 CB A:SER200 4.9 7.0 0.6 OG A:SER200 4.9 16.6 0.4 C1 A:EDO412 5.0 27.9 1.0

N.M.Pearce, T.Krojer, A.R.Bradley, P.Collins, R.P.Nowak, R.Talon, B.D.Marsden, S.Kelm, J.Shi, C.M.Deane, F.Von Delft. A Multi-Crystal Method For Extracting Obscured Crystallographic States From Conventionally Uninterpretable Electron Density. Nat Commun V. 8 15123 2017.
ISSN: ESSN 2041-1723
PubMed: 28436492
DOI: 10.1038/NCOMMS15123