Chlorine in PDB 6yf3: FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution

All present enzymatic activity of FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution:
5.2.1.8;

The structure of FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution, PDB code: 6yf3 was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.50 / 1.00
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.279, 57.279, 54.296, 90, 90, 90
R / Rfree (%)	15.7 / 15.8

The structure of FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution also contains other interesting chemical elements:

Cadmium	(Cd)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution (pdb code 6yf3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution, PDB code: 6yf3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:9.2 occ:0.50 CD A:CD202 2.6 8.1 1.0 O A:HOH407 3.4 11.0 1.0 NZ A:LYS52 3.5 16.3 1.0 OE1 A:GLU54 3.6 8.0 1.0 OE2 A:GLU54 3.8 8.8 1.0 CL A:CL204 3.9 10.3 1.0 SD A:MET49 3.9 12.1 1.0 CD A:LYS52 3.9 14.6 1.0 CD A:GLU54 4.1 7.9 1.0 CE A:LYS52 4.4 15.7 1.0 CG A:MET49 4.5 10.3 1.0 CB A:MET49 4.8 9.2 1.0 O A:HOH346 4.9 10.0 1.0

Chlorine binding site 2 out of 2 in the FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of FKBP12 in Complex with the Bmp Potentiator Compound 10 at 1.00A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:10.3 occ:1.00 CD A:CD202 2.5 8.1 1.0 O A:HOH346 3.3 10.0 1.0 CA A:PHE48 3.6 8.2 1.0 O A:HOH412 3.6 26.3 1.0 OE2 A:GLU54 3.7 8.8 1.0 O A:LYS47 3.8 9.2 1.0 N A:PHE48 3.8 8.3 1.0 CG A:MET49 3.8 10.3 1.0 C A:LYS47 3.9 8.6 1.0 C A:PHE48 3.9 7.8 1.0 CL A:CL203 3.9 9.2 0.5 O A:HOH407 3.9 11.0 1.0 CG2 A:THR21 4.1 15.0 1.0 N A:MET49 4.1 8.4 1.0 CB A:LYS47 4.3 10.2 1.0 SD A:MET49 4.3 12.1 1.0 O A:PHE48 4.4 8.6 1.0 OG1 A:THR21 4.6 16.9 1.0 CD A:GLU54 4.7 7.9 1.0 CA A:LYS47 4.7 8.9 1.0 CB A:MET49 4.8 9.2 1.0 OE1 A:GLU54 4.8 8.0 1.0 CB A:PHE48 4.9 8.1 1.0 CB A:THR21 5.0 14.3 1.0

M.H.Larraufie, X.Gao, X.Xia, P.J.Devine, D.Liu, A.Harsch, J.Kallen, N.Savage, J.Ding, K.Tan, M.Mihalic, P.Krastel, G.Michaud, M.Salcius, A.Izaac, J.Gao, F.Harbinski, S.Roggo, S.Canham, S.Bushell, E.Altinoglu, P.Lustenberger, E.Williams, C.Fryer, F.Cong, L.Klickstein, J.Tallarico, R.Jain, D.M.Rothman, S.Wang. Phenotypic Screen Identifies Calcineurin-Sparing FK506 Analogues As Bmp Potentiators For Treatment of Acute Kidney Injury Cell Chem Biol 2021.
ISSN: ESSN 2451-9456