Sodium in PDB 6tx5: Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole

All present enzymatic activity of Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole:
5.2.1.8;

The structure of Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole, PDB code: 6tx5 was solved by D.Fiegen, S.W.Draxler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.85 / 1.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.206, 54.323, 56.652, 90.00, 90.00, 90.00
R / Rfree (%)	12.2 / 13.9

The binding sites of Sodium atom in the Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole (pdb code 6tx5). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole, PDB code: 6tx5:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Na201 b:16.5 occ:1.00 HG21 A:THR17 2.7 11.4 1.0 O A:HOH371 2.8 26.2 1.0 HZ3 A:LYS38 3.5 17.6 1.0 HG1 A:THR17 3.5 12.5 1.0 CG2 A:THR17 3.6 9.5 1.0 HZ2 A:LYS38 3.9 17.6 1.0 HG22 A:THR17 4.0 11.4 1.0 HB A:THR17 4.0 11.4 1.0 NZ A:LYS38 4.0 14.7 1.0 OG1 A:THR17 4.1 10.4 1.0 HZ1 A:LYS38 4.1 17.6 1.0 CB A:THR17 4.2 9.5 1.0 HG23 A:THR17 4.3 11.4 1.0 HA A:ALA14 4.7 12.9 1.0 O A:HOH384 4.9 10.6 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Human FKBP51 FK1 Domain A19T Mutant in Complex with 4-Methylimidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Na202 b:23.9 occ:1.00 O A:HOH445 2.6 19.2 0.7 OE1 A:GLU101 2.7 9.6 1.0 HZ3 A:LYS98 2.7 27.3 0.6 O A:THR96 2.7 10.1 1.0 HD2 A:LYS98 2.8 18.9 0.4 HZ2 A:LYS98 2.8 23.9 0.4 HZ3 A:LYS98 2.8 23.9 0.4 HZ1 A:LYS35 2.9 10.7 1.0 HD3 A:LYS98 3.0 18.9 0.4 HZ1 A:LYS98 3.1 27.3 0.6 HZ3 A:LYS35 3.2 10.7 1.0 HA A:MET97 3.2 10.0 1.0 NZ A:LYS98 3.2 19.9 0.4 HG3 A:LYS98 3.3 18.9 0.6 CD A:LYS98 3.3 15.8 0.4 NZ A:LYS98 3.3 22.7 0.6 NZ A:LYS35 3.4 8.9 1.0 CD A:GLU101 3.5 9.0 1.0 OE2 A:GLU101 3.6 9.4 1.0 H A:LYS98 3.6 10.6 0.6 H A:LYS98 3.6 11.3 0.4 HZ2 A:LYS35 3.6 10.7 1.0 O A:HOH376 3.7 21.0 1.0 HZ2 A:LYS98 3.7 27.3 0.6 O A:HOH350 3.8 26.0 1.0 CE A:LYS98 3.8 18.3 0.4 C A:THR96 3.9 8.8 1.0 HZ1 A:LYS98 4.0 23.9 0.4 O A:HOH347 4.0 13.3 1.0 HG21 A:VAL37 4.0 12.3 1.0 CA A:MET97 4.0 8.3 1.0 HG22 A:VAL37 4.0 12.3 1.0 N A:LYS98 4.1 8.9 0.6 N A:LYS98 4.1 9.4 0.4 HD2 A:LYS98 4.2 23.1 0.6 O A:HOH464 4.2 14.4 0.7 CG A:LYS98 4.2 15.7 0.6 C A:MET97 4.4 8.7 1.0 N A:MET97 4.4 8.1 1.0 HE2 A:LYS98 4.4 21.9 0.4 HB A:THR96 4.4 10.6 1.0 HE3 A:LYS98 4.4 21.9 0.4 CG2 A:VAL37 4.5 10.2 1.0 HB2 A:LYS98 4.5 14.7 0.4 CE A:LYS98 4.5 21.4 0.6 CD A:LYS98 4.5 19.2 0.6 CG A:LYS98 4.7 14.5 0.4 CE A:LYS35 4.7 9.0 1.0 HG22 A:THR46 4.7 15.3 1.0 HB2 A:LYS98 4.8 14.6 0.6 HG2 A:LYS98 4.8 18.9 0.6 HE2 A:LYS35 4.8 10.8 1.0 O A:HOH466 4.8 22.1 0.7 CG A:GLU101 4.9 8.8 1.0 HE3 A:LYS98 4.9 25.6 0.6 HG23 A:VAL37 4.9 12.3 1.0 HG2 A:MET97 4.9 10.2 1.0 OG1 A:THR96 4.9 8.7 1.0 CB A:LYS98 4.9 12.3 0.4 CB A:LYS98 5.0 12.2 0.6 HG11 A:VAL37 5.0 12.7 1.0 CB A:THR96 5.0 8.8 1.0

S.W.Draxler, M.Bauer, C.Eickmeier, S.Nadal, H.Nar, D.Rangel, D.Seeliger, M.Zeeb, D.Fiegen. A Hybrid Screening Approach For Very Small Fragments - X-Ray and Computational Screening on FKBP51. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32420743
DOI: 10.1021/ACS.JMEDCHEM.0C00120