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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 8ppz:

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

Chlorine Binding Sites:

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 8ppz

Go back to Chlorine Binding Sites List in 8ppz
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 8ppz

Go back to Chlorine Binding Sites List in 8ppz
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 8ppz

Go back to Chlorine Binding Sites List in 8ppz
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

Reference:

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
Page generated: Tue Jul 30 11:39:22 2024

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