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Calcium in PDB 7u0u: Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506

Enzymatic activity of Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506

All present enzymatic activity of Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506:
3.1.3.16; 5.2.1.8;

Protein crystallography data

The structure of Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506, PDB code: 7u0u was solved by D.Fox Iii, J.Abendroth, N.D.Debouver, M.J.Hoy, J.Heitman, D.D.Lorimer, P.S.Horanyi, T.E.Edwards, Seattle Structural Genomics Center Forinfectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.13 / 1.90
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 75.01, 83.7, 137.58, 90, 90, 90
R / Rfree (%) 16.9 / 19.9

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506 (pdb code 7u0u). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506, PDB code: 7u0u:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 7u0u

Go back to Calcium Binding Sites List in 7u0u
Calcium binding site 1 out of 4 in the Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca201

b:32.4
occ:1.00
 O A:TYR128 2.2 36.5 1.0
O2 A:PO4206 2.2 30.3 0.7
OD1 A:ASP122 2.3 36.1 1.0
OD1 A:ASP126 2.4 37.8 1.0
OD1 A:ASP124 2.4 41.9 1.0
OE1 A:GLU133 2.5 28.3 1.0
OE2 A:GLU133 2.6 32.5 1.0
CD A:GLU133 2.9 33.9 1.0
CG A:ASP126 3.3 44.2 1.0
CG A:ASP124 3.4 43.3 1.0
C A:TYR128 3.4 32.3 1.0
CG A:ASP122 3.5 35.2 1.0
P A:PO4206 3.7 54.8 0.7
OD2 A:ASP126 3.8 45.9 1.0
OD2 A:ASP124 3.9 49.5 1.0
N A:TYR128 4.1 36.1 1.0
O4 A:PO4206 4.2 53.3 0.7
N A:ASP124 4.2 35.2 1.0
N A:ASP126 4.2 43.7 1.0
OD2 A:ASP122 4.3 35.6 1.0
CA A:TYR128 4.3 36.6 1.0
CA A:ASP122 4.4 28.8 1.0
CG A:GLU133 4.4 30.0 1.0
N A:ILE129 4.4 31.3 1.0
CB A:ASP122 4.4 32.2 1.0
N A:SER130 4.4 26.5 1.0
CB A:ASP126 4.4 45.4 1.0
CA A:ILE129 4.5 29.4 1.0
N A:ARG125 4.5 40.3 1.0
C A:ASP122 4.5 34.5 1.0
O3 A:PO4206 4.5 55.2 0.7
CB A:ASP124 4.5 43.6 1.0
O1 A:PO4206 4.6 53.4 0.7
N A:ILE123 4.6 32.8 1.0
CB A:TYR128 4.7 40.2 1.0
CA A:ASP124 4.7 39.5 1.0
C A:ASP124 4.7 44.2 1.0
CA A:ASP126 4.8 43.1 1.0
O A:HOH314 4.9 41.1 1.0
N A:GLY127 4.9 37.8 1.0
C A:ILE129 4.9 31.7 1.0
OG A:SER130 5.0 35.8 1.0

Calcium binding site 2 out of 4 in 7u0u

Go back to Calcium Binding Sites List in 7u0u
Calcium binding site 2 out of 4 in the Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca202

b:36.6
occ:1.00
 O A:HOH335 2.1 36.4 1.0
OD1 A:ASP163 2.1 39.5 1.0
OD1 A:ASP167 2.4 43.7 1.0
OD1 A:ASP165 2.4 40.6 1.0
O A:LYS169 2.5 36.2 1.0
OE1 A:GLU174 2.5 34.9 1.0
OE2 A:GLU174 2.6 40.3 1.0
CD A:GLU174 2.9 38.2 1.0
CG A:ASP163 3.2 42.2 1.0
CG A:ASP167 3.3 46.5 1.0
CG A:ASP165 3.5 51.2 1.0
C A:LYS169 3.6 36.5 1.0
OD2 A:ASP167 3.7 44.9 1.0
CA A:ASP163 4.0 35.4 1.0
CB A:ASP163 4.0 35.1 1.0
OD2 A:ASP165 4.0 49.8 1.0
OD2 A:ASP163 4.1 39.1 1.0
N A:ASP167 4.2 47.4 1.0
O A:HOH302 4.3 40.5 1.0
C A:ASP163 4.3 40.4 1.0
N A:LYS169 4.3 40.7 1.0
N A:ASP165 4.3 46.0 1.0
N A:ARG166 4.4 47.1 1.0
CG A:GLU174 4.4 36.5 1.0
N A:LYS164 4.4 42.1 1.0
N A:ILE170 4.5 32.9 1.0
CA A:ILE170 4.5 30.9 0.5
CB A:ASP167 4.5 43.1 1.0
CA A:ILE170 4.5 30.9 0.5
N A:SER171 4.5 34.6 1.0
CA A:LYS169 4.5 36.7 1.0
CB A:ASP165 4.7 47.3 1.0
C A:ASP165 4.7 50.0 1.0
CA A:ASP167 4.8 40.2 1.0
CA A:ASP165 4.8 49.7 1.0
N A:GLY168 4.9 39.8 1.0
O A:HOH318 4.9 44.0 1.0
CD1 A:ILE170 4.9 30.0 0.5
O A:ASP163 4.9 43.2 1.0
C A:ILE170 5.0 35.5 1.0
C A:ASP167 5.0 45.1 1.0

Calcium binding site 3 out of 4 in 7u0u

Go back to Calcium Binding Sites List in 7u0u
Calcium binding site 3 out of 4 in the Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca203

b:95.0
occ:1.00
 OD1 A:ASP53 2.5 110.6 1.0
OE2 A:GLU64 2.5 95.2 1.0
O A:THR59 2.6 94.2 1.0
OE1 A:GLU64 2.6 86.4 1.0
OD1 A:ASP55 2.6 102.4 1.0
OG A:SER57 2.8 104.4 1.0
CD A:GLU64 2.9 91.2 1.0
OD2 A:ASP55 2.9 113.5 1.0
CG A:ASP55 3.0 103.7 1.0
CG A:ASP53 3.2 109.3 1.0
OD2 A:ASP53 3.6 109.3 1.0
C A:THR59 3.8 90.1 1.0
CB A:SER57 3.8 103.9 1.0
CA A:ASP53 4.2 99.3 1.0
CB A:ASP53 4.2 104.5 1.0
N A:ASP55 4.2 102.9 1.0
N A:SER57 4.3 105.1 1.0
CB A:ASP55 4.4 107.2 1.0
CA A:ILE60 4.4 80.7 1.0
CG A:GLU64 4.4 83.5 1.0
N A:LYS54 4.4 101.8 1.0
OG1 A:THR59 4.5 88.0 1.0
OD2 A:ASP61 4.5 86.0 1.0
C A:ASP53 4.5 103.2 1.0
CG A:ASP61 4.5 81.5 1.0
N A:ASP61 4.5 73.5 1.0
OD1 A:ASP61 4.5 81.3 1.0
N A:ILE60 4.5 84.0 1.0
CA A:SER57 4.7 102.2 1.0
CA A:ASP55 4.7 111.3 1.0
N A:SER56 4.8 106.8 1.0
N A:THR59 4.8 96.7 1.0
CA A:THR59 4.9 88.6 1.0
C A:ASP55 4.9 109.1 1.0
C A:ILE60 4.9 78.0 1.0

Calcium binding site 4 out of 4 in 7u0u

Go back to Calcium Binding Sites List in 7u0u
Calcium binding site 4 out of 4 in the Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of A Aspergillus Fumigatus Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-506 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca204

b:65.8
occ:1.00
 OD1 A:ASP85 2.3 68.1 1.0
OE2 A:GLU96 2.3 74.1 1.0
OE1 A:GLU96 2.3 67.6 1.0
O A:ASP91 2.4 72.3 1.0
O A:HOH311 2.5 74.9 1.0
OD1 A:ASP87 2.5 77.1 1.0
CD A:GLU96 2.7 68.6 1.0
CG A:ASP87 2.9 77.1 1.0
OD2 A:ASP87 2.9 80.8 1.0
CG A:ASP85 3.5 70.1 1.0
C A:ASP91 3.7 75.8 1.0
CA A:ASP85 4.0 63.5 1.0
N A:ASP87 4.0 70.6 1.0
N A:GLY89 4.2 75.4 1.0
CB A:ASP87 4.2 73.4 1.0
C A:ASP85 4.2 66.0 1.0
CG A:GLU96 4.2 74.6 1.0
N A:GLU86 4.2 63.8 1.0
OD1 A:ASP91 4.2 80.6 1.0
CB A:ASP85 4.3 59.8 1.0
CA A:VAL92 4.3 70.8 1.0
OD2 A:ASP85 4.3 68.2 1.0
N A:VAL92 4.4 73.7 1.0
N A:GLY88 4.4 73.4 1.0
CA A:ASP87 4.5 71.0 1.0
N A:ASP91 4.5 78.8 1.0
OD2 A:ASP93 4.5 79.9 1.0
N A:ASP93 4.6 76.9 1.0
CA A:GLY89 4.7 80.0 1.0
CA A:ASP91 4.7 76.7 1.0
C A:ASP87 4.8 72.8 1.0
O A:ASP85 4.8 64.8 1.0
C A:VAL92 5.0 75.8 1.0
CB A:GLU96 5.0 66.7 1.0
CG A:ASP93 5.0 75.0 1.0

Reference:

M.J.Hoy, E.Park, H.Lee, W.Y.Lim, D.C.Cole, N.D.Debouver, B.G.Bobay, P.G.Pierce, D.Fox 3Rd, M.Ciofani, P.R.Juvvadi, W.Steinbach, J.Hong, J.Heitman. Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit in Vivo Therapeutic Efficacy Against Cryptococcus. Mbio V. 13 04922 2022.
ISSN: ESSN 2150-7511
PubMed: 35604094
DOI: 10.1128/MBIO.01049-22
Page generated: Tue Apr 4 18:52:11 2023

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