Fluorine in PDB 6cjr: Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112

The structure of Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112, PDB code: 6cjr was solved by M.G.Kirkpatrick, J.C.Pizarro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.30 / 1.80
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	73.633, 73.633, 109.186, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 22

The binding sites of Fluorine atom in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112 (pdb code 6cjr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112, PDB code: 6cjr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.0 occ:1.00 F1 A:E0G301 0.0 28.0 1.0 C23 A:E0G301 1.4 23.4 1.0 F3 A:E0G301 2.2 30.9 1.0 F2 A:E0G301 2.3 27.5 1.0 C14 A:E0G301 2.3 39.5 1.0 N4 A:E0G301 2.7 33.7 1.0 O A:GLY124 2.9 29.6 1.0 O A:HOH430 3.2 29.3 1.0 O A:HOH474 3.2 22.5 1.0 HA A:VAL125 3.5 31.5 1.0 HD12 A:LEU96 3.5 38.8 1.0 HB1 A:ALA100 3.5 44.0 1.0 C15 A:E0G301 3.7 33.0 1.0 HG2 A:LYS101 3.9 37.4 1.0 HG12 A:VAL125 4.0 44.0 1.0 C A:GLY124 4.0 26.6 1.0 N3 A:E0G301 4.1 33.3 1.0 O A:ALA100 4.1 44.3 1.0 HD13 A:LEU96 4.3 38.8 1.0 CD1 A:LEU96 4.3 32.2 1.0 CA A:VAL125 4.4 26.2 1.0 CB A:ALA100 4.4 36.6 1.0 C16 A:E0G301 4.5 27.9 1.0 HB3 A:ALA100 4.6 44.0 1.0 HB3 A:PHE127 4.6 33.8 1.0 C A:ALA100 4.6 27.7 1.0 N A:VAL125 4.7 24.2 1.0 HE2 A:TYR128 4.7 32.3 1.0 O1 A:E0G301 4.7 26.8 1.0 HB2 A:LEU96 4.7 45.3 1.0 HD11 A:LEU96 4.7 38.8 1.0 HG13 A:VAL125 4.7 44.0 1.0 C20 A:E0G301 4.8 34.8 1.0 CG1 A:VAL125 4.8 36.6 1.0 CG A:LYS101 4.9 31.1 1.0 H6 A:E0G301 4.9 31.6 1.0 HA A:LYS101 4.9 39.9 1.0 H A:PHE127 5.0 36.8 1.0 HB2 A:PHE127 5.0 33.8 1.0 HG3 A:LYS101 5.0 37.4 1.0

Fluorine binding site 2 out of 3 in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:27.5 occ:1.00 F2 A:E0G301 0.0 27.5 1.0 C23 A:E0G301 1.4 23.4 1.0 F3 A:E0G301 2.2 30.9 1.0 F1 A:E0G301 2.3 28.0 1.0 HE2 A:TYR128 2.4 32.3 1.0 C14 A:E0G301 2.5 39.5 1.0 HG12 A:VAL125 2.9 44.0 1.0 HA A:VAL125 3.0 31.5 1.0 HG2 A:LYS101 3.2 37.4 1.0 CE2 A:TYR128 3.3 26.8 1.0 C15 A:E0G301 3.3 33.0 1.0 O1 A:E0G301 3.3 26.8 1.0 HD2 A:TYR128 3.4 26.2 1.0 N4 A:E0G301 3.5 33.7 1.0 HB3 A:PHE127 3.7 33.8 1.0 O A:HOH474 3.7 22.5 1.0 C20 A:E0G301 3.7 34.8 1.0 CD2 A:TYR128 3.8 21.8 1.0 CG1 A:VAL125 3.8 36.6 1.0 CA A:VAL125 3.9 26.2 1.0 O A:GLY124 3.9 29.6 1.0 HD3 A:LYS101 4.0 42.1 1.0 HB A:VAL125 4.1 28.8 1.0 HH A:TYR128 4.1 41.0 1.0 CG A:LYS101 4.1 31.1 1.0 CB A:VAL125 4.2 23.9 1.0 HG13 A:VAL125 4.2 44.0 1.0 HD2 A:LYS101 4.3 42.1 1.0 CD A:LYS101 4.4 35.0 1.0 HD2 A:PHE127 4.4 31.9 1.0 HG11 A:VAL125 4.4 44.0 1.0 CZ A:TYR128 4.4 27.9 1.0 C16 A:E0G301 4.5 27.9 1.0 CB A:PHE127 4.6 28.1 1.0 C A:VAL125 4.6 21.3 1.0 N3 A:E0G301 4.6 33.3 1.0 H A:PHE127 4.6 36.8 1.0 HG3 A:LYS101 4.6 37.4 1.0 HD12 A:LEU96 4.7 38.8 1.0 HA A:LYS101 4.7 39.9 1.0 HB2 A:PHE127 4.7 33.8 1.0 OH A:TYR128 4.7 34.1 1.0 C A:GLY124 4.8 26.6 1.0 N A:VAL125 4.8 24.2 1.0 O A:VAL125 4.9 26.2 1.0 HD12 A:ILE15 4.9 34.0 1.0 HB3 A:LYS101 5.0 32.9 1.0

Fluorine binding site 3 out of 3 in the Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Candida Albicans HSP90 Nucleotide Binding Domain in Complex with Snx- 2112 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.9 occ:1.00 F3 A:E0G301 0.0 30.9 1.0 C23 A:E0G301 1.4 23.4 1.0 F1 A:E0G301 2.2 28.0 1.0 F2 A:E0G301 2.2 27.5 1.0 C14 A:E0G301 2.4 39.5 1.0 HG2 A:LYS101 2.6 37.4 1.0 HD12 A:LEU96 3.0 38.8 1.0 C15 A:E0G301 3.1 33.0 1.0 O1 A:E0G301 3.1 26.8 1.0 HD3 A:LYS101 3.2 42.1 1.0 HB2 A:LEU96 3.3 45.3 1.0 HB1 A:ALA100 3.3 44.0 1.0 CG A:LYS101 3.4 31.1 1.0 HG3 A:LYS101 3.4 37.4 1.0 N4 A:E0G301 3.5 33.7 1.0 C20 A:E0G301 3.5 34.8 1.0 O A:ASN95 3.5 26.1 1.0 HB3 A:ALA100 3.6 44.0 1.0 CD A:LYS101 3.8 35.0 1.0 CD1 A:LEU96 3.9 32.2 1.0 CB A:ALA100 3.9 36.6 1.0 HE2 A:TYR128 4.0 32.3 1.0 HD13 A:LEU96 4.2 38.8 1.0 CB A:LEU96 4.2 37.7 1.0 HD2 A:LYS101 4.2 42.1 1.0 C16 A:E0G301 4.3 27.9 1.0 HG12 A:VAL125 4.3 44.0 1.0 HB3 A:ASN95 4.4 37.5 1.0 C A:ASN95 4.5 28.3 1.0 C A:ALA100 4.5 27.7 1.0 CG A:LEU96 4.5 35.9 1.0 N3 A:E0G301 4.5 33.3 1.0 HD11 A:LEU96 4.5 38.8 1.0 O A:ALA100 4.5 44.3 1.0 HG A:LEU96 4.5 43.1 1.0 HB3 A:LEU96 4.5 45.3 1.0 HH A:TYR128 4.6 41.0 1.0 N A:LYS101 4.6 26.5 1.0 HB2 A:ALA100 4.6 44.0 1.0 HA A:LYS101 4.6 39.9 1.0 H26 A:E0G301 4.7 32.1 1.0 CB A:LYS101 4.7 27.4 1.0 O A:HOH430 4.7 29.3 1.0 O A:GLY124 4.7 29.6 1.0 HZ3 A:LYS101 4.8 44.6 1.0 HA A:VAL125 4.8 31.5 1.0 H A:LYS101 4.9 31.9 1.0 CA A:ALA100 4.9 39.1 1.0 CE2 A:TYR128 4.9 26.8 1.0 CA A:LYS101 4.9 33.1 1.0 HZ1 A:LYS101 4.9 44.6 1.0 C19 A:E0G301 4.9 29.2 1.0

L.Whitesell, N.Robbins, D.S.Huang, C.A.Mclellan, T.Shekhar-Guturja, E.V.Leblanc, C.S.Nation, R.Hui, A.Hutchinson, C.Collins, S.Chatterjee, R.Trilles, J.L.Xie, D.J.Krysan, S.Lindquist, J.A.Porco Jr., U.Tatu, L.E.Brown, J.Pizarro, L.E.Cowen. Structural Basis For Species-Selective Targeting of HSP90 in A Pathogenic Fungus. Nat Commun V. 10 402 2019.
ISSN: ESSN 2041-1723
PubMed: 30679438
DOI: 10.1038/S41467-018-08248-W