Chlorine in PDB 8er7: FKBP12-Frb in Complex with Compound 12

All present enzymatic activity of FKBP12-Frb in Complex with Compound 12:
2.7.11.1; 5.2.1.8;

The structure of FKBP12-Frb in Complex with Compound 12, PDB code: 8er7 was solved by A.C.A.Tomlinson, J.K.Yano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.91 / 3.07
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	125.08, 125.08, 253.415, 90, 90, 120
R / Rfree (%)	24.1 / 27.9

The binding sites of Chlorine atom in the FKBP12-Frb in Complex with Compound 12 (pdb code 8er7). 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-Frb in Complex with Compound 12, PDB code: 8er7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the FKBP12-Frb in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of FKBP12-Frb in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl2201 b:101.7 occ:1.00 N D:TRP2023 3.3 103.7 1.0 CB D:TRP2023 3.7 100.2 1.0 CB D:LYS2066 3.8 107.9 1.0 CB D:LEU2022 3.8 102.5 1.0 O D:LYS2066 3.8 111.6 1.0 C D:LYS2066 3.9 107.2 1.0 CD2 D:LEU2022 3.9 88.2 1.0 N D:GLU2067 4.0 102.5 1.0 CA D:TRP2023 4.1 102.3 1.0 CG D:TRP2023 4.2 98.7 1.0 CA D:LEU2022 4.2 102.4 1.0 C D:LEU2022 4.3 104.5 1.0 CA D:GLU2067 4.4 104.3 1.0 CG D:GLU2067 4.4 104.3 1.0 N D:HIS2024 4.4 103.6 1.0 CG D:LEU2022 4.4 89.6 1.0 CA D:LYS2066 4.5 104.7 1.0 CD2 D:HIS2024 4.7 114.0 1.0 CD2 D:TRP2023 4.8 98.5 1.0 CD D:LYS2066 4.8 101.2 1.0 C D:TRP2023 4.8 103.9 1.0 CD1 D:TRP2023 4.9 96.4 1.0 CB D:PHE2070 4.9 106.6 1.0 CG D:LYS2066 4.9 102.5 1.0 CD1 D:LEU2022 4.9 89.9 1.0

Chlorine binding site 2 out of 2 in the FKBP12-Frb in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of FKBP12-Frb in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2201 b:119.8 occ:1.00 OE1 F:GLN2072 3.1 180.9 1.0 NE2 F:GLN2072 3.3 167.7 1.0 CD1 D:LEU2065 3.6 120.2 1.0 CD F:GLN2072 3.6 177.5 1.0 OG F:SER2069 4.3 114.5 1.0 CD1 F:LEU2065 4.6 96.7 1.0 CG D:LEU2065 4.8 122.4 1.0

G.L.Burnett, Y.C.Yang, J.B.Aggen, J.Pitzen, M.K.Gliedt, C.M.Semko, A.Marquez, J.W.Evans, G.Wang, W.S.Won, A.C.A.Tomlinson, G.Kiss, C.Tzitzilonis, A.P.Thottumkara, J.Cregg, K.T.Mellem, J.S.Choi, J.C.Lee, Y.Zhao, B.J.Lee, J.G.Meyerowitz, J.E.Knox, J.Jiang, Z.Wang, D.Wildes, Z.Wang, M.Singh, J.A.M.Smith, A.L.Gill. Discovery of Rmc-5552, A Selective Bi-Steric Inhibitor of MTORC1, For the Treatment of MTORC1-Activated Tumors. J.Med.Chem. 2022.
ISSN: ISSN 0022-2623
PubMed: 36533617
DOI: 10.1021/ACS.JMEDCHEM.2C01658