Nickel in PDB 4asf: 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: 4asf 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)	61.21 / 2.60
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.734, 73.734, 109.363, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 29.2

The binding sites of Nickel atom in the The Structure of Modified Benzoquinone Ansamycins Bound to Yeast N- Terminal HSP90 (pdb code 4asf). 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: 4asf:
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:Ni1217 b:86.2 occ:1.00 O A:HOH2016 2.2 62.1 1.0 O A:HOH2013 2.3 56.6 1.0 NE2 A:HIS197 2.3 87.5 1.0 OE2 A:GLU28 2.3 76.5 1.0 CD A:GLU28 3.1 67.3 1.0 OE1 A:GLU28 3.1 59.1 1.0 CE1 A:HIS197 3.2 87.9 1.0 CD2 A:HIS197 3.3 80.5 1.0 O A:HOH2012 4.3 79.5 1.0 ND1 A:HIS197 4.3 87.3 1.0 CG A:HIS197 4.4 80.5 1.0 CG A:GLU28 4.5 59.4 1.0 CB A:ARG196 4.6 58.9 1.0 OD1 A:ASN26 4.8 0.2 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:Ni1218 b:93.5 occ:1.00 O A:HOH2069 2.2 74.9 1.0 O A:HOH2058 2.6 64.2 1.0 OD1 A:ASP132 3.3 67.7 1.0 OD2 A:ASP132 3.7 84.3 1.0 O A:HOH2059 3.9 52.5 1.0 CG A:ASP132 3.9 69.7 1.0 O A:LEU177 4.0 62.0 1.0 OD2 A:ASP179 4.7 76.1 1.0 OD1 A:ASP179 4.8 76.7 1.0 CG A:ASP179 5.0 72.3 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:Ni1219 b:0.4 occ:1.00 O A:HOH2033 2.4 61.3 1.0 OD2 A:ASP61 2.8 76.6 1.0 O A:HOH2035 3.1 70.7 1.0 O A:HOH2034 3.4 63.1 1.0 CG A:ASP61 3.5 80.5 1.0 OD1 A:ASP61 3.5 84.3 1.0 O A:HOH2032 4.8 65.7 1.0 CB A:ASP61 4.9 77.9 1.0 CG A:PRO60 4.9 61.5 1.0

R.R.Kitson, C.H.Chang, R.Xiong, H.E.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: ESSN 1755-4349
PubMed: 23511419
DOI: 10.1038/NCHEM.1596