Nickel in PDB 4asg: The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90

The structure of The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90, PDB code: 4asg was solved by S.M.Roe, C.Prodromou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.13 / 2.20
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.126, 74.126, 110.177, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.1

The binding sites of Nickel atom in the The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90 (pdb code 4asg). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 3 binding sites of Nickel where determined in the The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90, PDB code: 4asg:
Jump to Nickel binding site number: 1; 2; 3;

Nickel binding site 1 out of 3 in the The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1216 b:74.4 occ:1.00 O A:HOH2135 2.1 61.9 1.0 OE2 A:GLU28 2.2 62.5 1.0 NE2 A:HIS197 2.2 71.5 1.0 O A:HOH2022 2.3 53.3 1.0 O A:HOH2023 2.4 71.5 1.0 CD A:GLU28 3.1 49.1 1.0 CE1 A:HIS197 3.1 67.3 1.0 CD2 A:HIS197 3.3 69.8 1.0 OE1 A:GLU28 3.3 52.0 1.0 ND1 A:HIS197 4.3 67.6 1.0 CG A:HIS197 4.4 65.4 1.0 CG A:GLU28 4.4 39.8 1.0 CB A:ARG196 4.8 43.5 1.0

Nickel binding site 2 out of 3 in the The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1217 b:0.5 occ:0.50 O A:HOH2144 2.0 83.7 1.0 OE2 A:GLU162 3.2 76.2 1.0 OE1 A:GLU162 3.7 71.1 1.0 CD A:GLU162 3.7 77.0 1.0 O A:HOH2113 4.8 74.5 1.0

Nickel binding site 3 out of 3 in the The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1218 b:93.0 occ:1.00 O A:HOH2121 2.3 66.2 1.0 O A:HOH2125 2.4 65.5 1.0 OE1 A:GLU183 2.5 55.2 1.0 O A:HOH2126 3.0 67.3 1.0 CD A:GLU183 3.4 45.9 1.0 OE2 A:GLU183 3.5 51.8 1.0 OE1 A:GLN181 4.4 42.8 1.0 O A:HOH2120 4.5 41.5 1.0 O A:HOH2123 4.6 61.8 1.0 O A:HOH2017 4.8 52.2 1.0 CG A:GLU183 4.8 50.6 1.0

R.R.A.Kitson, C.Chang, R.Xiong, H.E.L.Williams, A.L.Davis, W.Lewis, D.L.Dehn, D.Siegel, S.M.Roe, C.Prodromou, D.Ross, C.J.Moody. Synthesis of 19-Substituted Geldanamycins with Altered Conformations and Their Binding to Heat Shock Protein HSP90. Nat.Chem. V. 5 307 2013.
ISSN: ISSN 1755-4330
PubMed: 23511419
DOI: 10.1038/NCHEM.1596