Atomistry » Calcium » PDB 8opr-8q5n » 8ppz
Atomistry »
  Calcium »
    PDB 8opr-8q5n »
      8ppz »

Calcium 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 (Cl) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total 4 binding sites of Calcium where determined in the Co-Crystal Structure of FKBP12, Compound 7 and the Frb Fragment of Mtor, PDB code: 8ppz:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 8ppz

Go back to Calcium Binding Sites List in 8ppz
Calcium binding site 1 out of 4 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 Calcium with other atoms in the Ca 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:Ca202

b:55.2
occ:1.00
HB4 A:0AN201 3.2 22.5 1.0
HE1 A:TYR82 3.5 25.6 1.0
HG22 A:ILE56 3.6 26.8 1.0
HG21 A:ILE56 3.9 26.8 1.0
NBH A:0AN201 3.9 23.9 1.0
HA A:ILE56 3.9 23.8 1.0
HA A:VAL55 4.1 23.0 1.0
HH A:TYR82 4.1 24.3 0.0
HH12 B:ARG2109 4.1 45.6 1.0
CAX A:0AN201 4.2 23.5 1.0
CBG A:0AN201 4.2 22.7 1.0
CG2 A:ILE56 4.2 28.1 1.0
CE1 A:TYR82 4.2 26.2 1.0
N A:ILE56 4.2 22.5 1.0
C A:VAL55 4.3 22.5 1.0
H A:ILE56 4.3 22.8 1.0
HE2 B:TYR2105 4.4 23.9 1.0
O B:HOH2315 4.4 26.4 1.0
O A:0AN201 4.4 22.5 1.0
HD2 B:TYR2105 4.4 23.1 1.0
O A:GLU54 4.5 24.9 1.0
CA A:ILE56 4.5 23.6 1.0
O A:VAL55 4.6 25.2 1.0
CA A:VAL55 4.6 22.6 1.0
CBI A:0AN201 4.6 24.1 1.0
OH A:TYR82 4.7 24.5 1.0
HH21 B:ARG2109 4.7 53.6 1.0
C A:GLU54 4.8 24.0 1.0
CZ A:TYR82 4.8 24.5 1.0
HAX A:0AN201 4.8 22.5 1.0
HBI A:0AN201 4.9 24.1 1.0
HG23 A:ILE56 4.9 26.8 1.0
HD1 A:TYR82 4.9 26.0 1.0
N A:VAL55 4.9 24.4 1.0
CD1 A:TYR82 4.9 25.6 1.0
NH1 B:ARG2109 5.0 44.3 1.0

Calcium binding site 2 out of 4 in 8ppz

Go back to Calcium Binding Sites List in 8ppz
Calcium binding site 2 out of 4 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 Calcium with other atoms in the Ca 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
B:Ca2202

b:48.0
occ:0.50
O B:HOH2345 2.3 41.4 1.0
O B:HOH2331 2.6 36.4 0.5
O B:HOH2309 2.6 37.6 1.0
O B:HOH2329 2.7 70.9 1.0
O B:HOH2304 3.2 53.4 1.0
OD1 B:ASP2077 4.2 31.6 1.0
HD23 B:LEU2103 4.2 24.6 1.0
OE1 B:GLU2080 4.3 31.2 1.0
CA B:CA2203 4.6 65.6 1.0
O B:HOH2338 4.8 41.9 1.0
OXT B:ACT2201 4.9 56.0 1.0

Calcium binding site 3 out of 4 in 8ppz

Go back to Calcium Binding Sites List in 8ppz
Calcium binding site 3 out of 4 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 Calcium with other atoms in the Ca 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
B:Ca2203

b:65.6
occ:1.00
O B:HOH2345 3.3 41.4 1.0
O B:HOH2331 3.9 36.4 0.5
HH22 B:ARG2076 4.0 27.1 1.0
HB2 B:ARG2076 4.2 26.7 1.0
CZ B:ARG2076 4.3 27.9 1.0
HH11 B:ARG2076 4.4 28.7 1.0
HB3 B:ARG2076 4.4 26.7 1.0
NH2 B:ARG2076 4.4 26.7 1.0
HD3 B:ARG2076 4.4 26.5 1.0
OD1 B:ASP2077 4.4 31.6 1.0
NH1 B:ARG2076 4.5 29.1 1.0
NE B:ARG2076 4.5 27.9 1.0
O B:HOH2309 4.5 37.6 1.0
CA B:CA2202 4.6 48.0 0.5
HE B:ARG2076 4.7 27.3 1.0
CB B:ARG2076 4.8 26.8 1.0
O B:ACT2201 4.8 63.1 1.0
HH12 B:ARG2076 4.9 28.7 1.0
CD B:ARG2076 5.0 25.3 1.0
O B:HOH2342 5.0 30.4 1.0

Calcium binding site 4 out of 4 in 8ppz

Go back to Calcium Binding Sites List in 8ppz
Calcium binding site 4 out of 4 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 Calcium with other atoms in the Ca binding site number 4 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
B:Ca2204

b:55.3
occ:1.00
O A:HOH329 2.4 27.9 1.0
O B:HOH2339 2.7 26.1 1.0
HG3 B:LYS2095 2.8 42.1 1.0
O B:HOH2313 2.9 36.4 1.0
HE1 A:PHE46 2.9 21.7 1.0
HG21 B:THR2098 3.1 26.0 1.0
O A:HOH373 3.2 30.4 1.0
HB B:THR2098 3.2 25.4 1.0
HG23 B:THR2098 3.4 25.9 1.0
HA B:LYS2095 3.4 27.4 1.0
CE1 A:PHE46 3.5 21.9 1.0
CG2 B:THR2098 3.5 26.2 1.0
O A:HOH334 3.7 31.9 1.0
CB B:THR2098 3.8 25.3 1.0
CG B:LYS2095 3.8 44.1 1.0
HZ A:PHE46 4.2 20.2 1.0
OG1 B:THR2098 4.2 24.8 1.0
CZ A:PHE46 4.2 20.4 1.0
HG2 B:LYS2095 4.2 42.1 1.0
HD1 A:PHE46 4.3 21.8 1.0
CA B:LYS2095 4.3 27.7 1.0
CD1 A:PHE46 4.3 22.2 1.0
O A:HOH360 4.3 25.8 1.0
O A:LYS47 4.4 25.8 1.0
O B:LYS2095 4.4 27.4 1.0
CB B:LYS2095 4.4 33.4 1.0
HD2 B:LYS2095 4.4 48.2 1.0
HB2 B:LYS2095 4.5 34.2 1.0
HG22 B:THR2098 4.5 25.9 1.0
O A:HOH379 4.5 21.1 1.0
CD B:LYS2095 4.6 47.8 1.0
HD3 B:LYS2095 4.7 48.0 1.0
C B:LYS2095 4.8 25.1 1.0
HG1 B:THR2098 4.8 24.7 0.0
H A:LYS47 4.9 21.5 1.0
HG2 B:GLN2099 5.0 35.7 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: Fri Jul 19 11:12:28 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy