Chlorine in PDB 8ppz: Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor

All present enzymatic activity of Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor:
2.7.11.1; 5.2.1.8;

The structure of Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor, PDB code: 8ppz was solved by C.Meyners, R.C.E.Deutscher, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.72 / 1.85
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.912, 64.68, 93.349, 90, 90, 90
R / Rfree (%)	19.2 / 23.8

The structure of Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor (pdb code 8ppz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor, PDB code: 8ppz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:24.0 occ:1.00 CLBF A:0AN201 0.0 24.0 1.0 CBA A:0AN201 1.7 22.2 1.0 HAW A:0AN201 2.4 22.1 1.0 CBB A:0AN201 2.7 22.3 1.0 CAZ A:0AN201 2.7 23.4 1.0 HBB A:0AN201 2.8 22.0 1.0 CAW A:0AN201 2.9 22.3 1.0 HZ B:PHE2039 3.1 22.9 1.0 HA B:THR2098 3.2 25.1 1.0 HG1 B:THR2098 3.2 24.7 0.0 HG22 B:THR2098 3.3 25.9 1.0 HE1 B:PHE2039 3.3 22.5 1.0 HB2 B:TRP2101 3.3 22.9 1.0 HAR A:0AN201 3.6 24.2 1.0 HB3 B:TRP2101 3.8 22.9 1.0 CZ B:PHE2039 3.8 23.4 1.0 CAR A:0AN201 3.8 23.4 1.0 CE1 B:PHE2039 3.9 21.7 1.0 HD1 B:TRP2101 3.9 30.5 1.0 CB B:TRP2101 3.9 22.3 1.0 HBK A:0AN201 4.0 24.0 1.0 CBC A:0AN201 4.0 20.8 1.0 CBE A:0AN201 4.0 25.4 1.0 OG1 B:THR2098 4.0 24.8 1.0 HAI A:0AN201 4.1 21.1 1.0 CBK A:0AN201 4.1 24.7 1.0 CA B:THR2098 4.1 25.4 1.0 CG2 B:THR2098 4.1 26.2 1.0 CD1 B:TRP2101 4.3 32.0 1.0 CG B:TRP2101 4.3 25.6 1.0 CAS A:0AN201 4.3 25.8 1.0 CB B:THR2098 4.3 25.3 1.0 CBJ A:0AN201 4.3 24.4 1.0 CAV A:0AN201 4.4 20.5 1.0 CAQ A:0AN201 4.4 24.9 1.0 HG21 B:THR2098 4.4 26.0 1.0 HBJ A:0AN201 4.5 24.4 1.0 CBD A:0AN201 4.5 23.8 1.0 CBL A:0AN201 4.6 22.2 1.0 CLAY A:0AN201 4.6 25.7 1.0 HB3 A:0AN201 4.7 21.1 1.0 CLAU A:0AN201 4.7 25.6 1.0 CAI A:0AN201 4.7 22.4 1.0 HBL A:0AN201 4.8 22.9 1.0 O B:THR2098 4.8 22.8 1.0 HE2 B:TYR2038 4.8 20.4 1.0 HBC A:0AN201 4.8 21.8 1.0 HG23 B:THR2098 4.9 25.9 1.0 HBE A:0AN201 4.9 24.5 1.0 N B:THR2098 4.9 23.6 1.0 C B:THR2098 5.0 26.2 1.0

Chlorine binding site 2 out of 3 in the Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:25.6 occ:1.00 CLAU A:0AN201 0.0 25.6 1.0 CAQ A:0AN201 1.7 24.9 1.0 CAP A:0AN201 2.6 23.5 1.0 CAR A:0AN201 2.7 23.4 1.0 HAP A:0AN201 2.8 23.9 1.0 HAR A:0AN201 2.8 24.2 1.0 HBI A:0AN201 3.1 24.1 1.0 CD2 A:HIS87 3.2 23.7 1.0 CG A:HIS87 3.2 23.9 1.0 HG23 A:ILE90 3.3 28.9 1.0 HD2 A:HIS87 3.4 23.6 1.0 HB3 A:HIS87 3.4 25.2 1.0 CBI A:0AN201 3.6 24.1 1.0 ND1 A:HIS87 3.6 26.3 1.0 HB2 A:HIS87 3.7 25.2 1.0 NE2 A:HIS87 3.7 22.9 1.0 CB A:HIS87 3.7 24.9 1.0 HG21 A:ILE90 3.7 28.9 1.0 CG2 A:ILE90 3.9 29.4 1.0 CE1 A:HIS87 3.9 24.5 1.0 CAO A:0AN201 3.9 24.1 1.0 CAS A:0AN201 3.9 25.8 1.0 OH A:TYR82 4.0 24.5 1.0 HH A:TYR82 4.1 24.3 0.0 HD1 A:HIS87 4.1 26.1 0.0 HG22 A:ILE90 4.1 28.9 1.0 HE2 A:HIS87 4.1 22.9 0.0 NBH A:0AN201 4.1 23.9 1.0 CBJ A:0AN201 4.2 24.4 1.0 HB3 A:0AN201 4.2 21.1 1.0 CZ A:TYR82 4.2 24.5 1.0 HBJ A:0AN201 4.2 24.4 1.0 HG13 A:ILE91 4.3 30.8 1.0 HG12 A:ILE91 4.3 30.8 1.0 CE1 A:TYR82 4.5 26.2 1.0 CAT A:0AN201 4.5 26.2 1.0 HD11 A:ILE90 4.5 30.2 1.0 HE1 A:HIS87 4.5 24.5 1.0 HZ B:PHE2039 4.5 22.9 1.0 HE1 A:TYR82 4.5 25.6 1.0 HAW A:0AN201 4.6 22.1 1.0 CZ B:PHE2039 4.7 23.4 1.0 CE2 A:TYR82 4.7 23.9 1.0 CLBF A:0AN201 4.7 24.0 1.0 CG1 A:ILE91 4.8 30.7 1.0 HE2 A:TYR82 4.9 24.1 1.0 CE1 B:PHE2039 5.0 21.7 1.0

Chlorine binding site 3 out of 3 in the Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:25.7 occ:1.00 CLAY A:0AN201 0.0 25.7 1.0 CAS A:0AN201 1.7 25.8 1.0 CAT A:0AN201 2.7 26.2 1.0 CAR A:0AN201 2.7 23.4 1.0 HAT A:0AN201 2.8 25.6 1.0 HAR A:0AN201 2.9 24.2 1.0 HE1 B:PHE2039 3.2 22.5 1.0 HB2 A:ASP37 3.2 24.9 1.0 HD11 A:ILE90 3.2 30.2 1.0 CG A:ASP37 3.4 26.1 1.0 HD1 B:PHE2039 3.5 22.9 1.0 OD1 A:ASP37 3.6 25.2 1.0 OD2 A:ASP37 3.6 25.5 1.0 HD13 A:ILE90 3.7 30.2 1.0 CAZ A:0AN201 3.7 23.4 1.0 CB A:ASP37 3.8 24.7 1.0 CE1 B:PHE2039 3.8 21.7 1.0 CD1 A:ILE90 3.8 30.4 1.0 CBA A:0AN201 3.9 22.2 1.0 CBE A:0AN201 3.9 25.4 1.0 HD12 A:ILE90 3.9 30.3 1.0 CD1 B:PHE2039 3.9 23.4 1.0 CAQ A:0AN201 4.0 24.9 1.0 CAO A:0AN201 4.0 24.1 1.0 CBB A:0AN201 4.1 22.3 1.0 CBD A:0AN201 4.1 23.8 1.0 HB3 A:ASP37 4.1 24.9 1.0 CAW A:0AN201 4.2 22.3 1.0 CBC A:0AN201 4.2 20.8 1.0 HBE A:0AN201 4.3 24.5 1.0 HAW A:0AN201 4.4 22.1 1.0 HH12 A:ARG42 4.4 24.8 1.0 CAP A:0AN201 4.5 23.5 1.0 HH A:TYR26 4.6 24.6 0.0 CLBF A:0AN201 4.6 24.0 1.0 HBB A:0AN201 4.7 22.0 1.0 HD1 A:PHE36 4.7 26.0 1.0 HBD A:0AN201 4.7 23.4 1.0 HE2 B:TYR2038 4.8 20.4 1.0 HBC A:0AN201 4.9 21.8 1.0 O A:PHE36 4.9 23.7 1.0 CAV A:0AN201 4.9 20.5 1.0 CZ B:PHE2039 4.9 23.4 1.0 HAE A:0AN201 4.9 20.3 1.0 HG23 A:ILE90 4.9 28.9 1.0

C.Meyners, R.C.E.Deutscher, F.Hausch. Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor Chemrxiv 2023.
ISSN: ISSN 2573-2293
DOI: 10.26434/CHEMRXIV-2023-4VB0M