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:
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
|