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Calcium in PDB 7u0t: Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520

Enzymatic activity of Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520

All present enzymatic activity of Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520:
3.1.3.16; 5.2.1.8;

Protein crystallography data

The structure of Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520, PDB code: 7u0t was solved by D.Fox Iii, S.J.Mayclin, 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) 31.67 / 2.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 156.1, 33.3, 64.35, 90, 103.78, 90
R / Rfree (%) 21.1 / 26

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520 (pdb code 7u0t). 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 Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520, PDB code: 7u0t:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 7u0t

Go back to Calcium Binding Sites List in 7u0t
Calcium binding site 1 out of 4 in the Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520


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 Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca201

b:37.1
occ:1.00
 OD1 A:ASP101 2.2 44.6 1.0
O A:TYR105 2.2 32.4 1.0
OD1 A:ASP99 2.3 34.4 1.0
OD1 A:ASP103 2.3 39.2 1.0
OE2 A:GLU110 2.4 35.5 1.0
OE1 A:GLU110 2.5 29.6 1.0
O A:HOH323 2.6 35.4 1.0
CD A:GLU110 2.8 31.7 1.0
CG A:ASP101 3.1 40.8 1.0
CG A:ASP103 3.2 38.1 1.0
C A:TYR105 3.5 35.8 1.0
OD2 A:ASP101 3.5 46.7 1.0
CG A:ASP99 3.5 33.0 1.0
OD2 A:ASP103 3.6 40.9 1.0
N A:TYR105 4.1 30.5 1.0
N A:ASP103 4.2 38.5 1.0
N A:ASP101 4.2 33.9 1.0
OD2 A:ASP99 4.2 33.5 1.0
CG A:GLU110 4.3 32.0 1.0
CA A:TYR105 4.3 33.4 1.0
CA A:ASP99 4.3 33.0 1.0
N A:ILE106 4.4 33.6 1.0
CB A:ASP103 4.4 34.4 1.0
CB A:ASP101 4.4 44.2 1.0
CB A:ASP99 4.4 31.3 1.0
N A:SER107 4.5 29.4 1.0
N A:LYS102 4.5 38.7 1.0
N A:MET100 4.5 30.9 1.0
CA A:ILE106 4.5 30.0 1.0
C A:ASP99 4.6 33.9 1.0
CA A:ASP101 4.7 40.6 1.0
CA A:ASP103 4.8 37.2 1.0
C A:ASP101 4.8 40.1 1.0
CB A:TYR105 4.8 37.8 1.0
OG A:SER107 4.8 34.7 1.0
N A:GLY104 4.9 34.4 1.0
C A:ILE106 5.0 27.1 1.0

Calcium binding site 2 out of 4 in 7u0t

Go back to Calcium Binding Sites List in 7u0t
Calcium binding site 2 out of 4 in the Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520


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 Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca202

b:29.7
occ:1.00
 OD1 A:ASP140 2.3 37.4 1.0
OD1 A:ASP142 2.3 45.0 1.0
OD1 A:ASP144 2.4 38.9 1.0
O A:ARG146 2.4 30.2 1.0
OE1 A:GLU151 2.4 32.4 1.0
OE2 A:GLU151 2.5 31.7 1.0
CD A:GLU151 2.8 33.1 1.0
CG A:ASP142 3.3 36.4 1.0
CG A:ASP144 3.4 39.0 1.0
CG A:ASP140 3.5 35.5 1.0
C A:ARG146 3.5 29.6 1.0
OD2 A:ASP142 3.6 36.8 1.0
OD2 A:ASP144 4.0 39.6 1.0
CA A:ASP140 4.2 30.0 1.0
N A:ARG146 4.2 31.9 1.0
OD2 A:ASP140 4.3 34.0 1.0
CB A:ASP140 4.3 28.5 1.0
CG A:GLU151 4.3 29.5 1.0
N A:ILE147 4.3 26.6 1.0
N A:ASP144 4.3 36.5 1.0
N A:SER148 4.4 27.4 1.0
CA A:ARG146 4.4 30.8 1.0
N A:ASP142 4.4 37.4 1.0
CA A:ILE147 4.4 31.8 1.0
N A:LYS141 4.5 34.8 1.0
N A:GLY143 4.6 40.7 1.0
C A:ASP140 4.6 36.5 1.0
CB A:ASP144 4.6 37.6 1.0
CB A:ASP142 4.7 39.0 1.0
OG A:SER148 4.8 31.0 1.0
C A:ILE147 4.9 28.7 1.0
CB A:ARG146 4.9 35.9 1.0
CA A:ASP144 4.9 37.2 1.0
N A:GLY145 4.9 33.0 1.0
CA A:ASP142 4.9 40.0 1.0

Calcium binding site 3 out of 4 in 7u0t

Go back to Calcium Binding Sites List in 7u0t
Calcium binding site 3 out of 4 in the Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520


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 Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca203

b:87.5
occ:1.00
 OD1 A:ASP32 2.3 96.4 1.0
OG A:SER34 2.5 92.4 1.0
O A:HOH316 2.5 75.5 1.0
O A:SER36 2.6 83.8 1.0
OD1 A:ASP30 2.7 82.0 1.0
OE2 A:GLU41 2.7 97.5 1.0
OE1 A:GLU41 3.0 100.8 1.0
CD A:GLU41 3.0 102.0 1.0
O A:ASP30 3.2 95.3 1.0
CG A:ASP32 3.3 93.8 1.0
OD2 A:ASP32 3.6 93.8 1.0
C A:SER36 3.6 84.2 1.0
CB A:SER34 3.7 90.5 1.0
CG A:ASP30 3.9 88.4 1.0
N A:SER34 4.0 93.8 1.0
C A:ASP30 4.2 91.6 1.0
N A:SER36 4.2 85.6 1.0
CG A:GLU41 4.3 94.9 1.0
CA A:SER34 4.4 88.6 1.0
CA A:LEU37 4.4 73.7 1.0
N A:LEU37 4.4 82.6 1.0
N A:SER38 4.5 75.0 1.0
CA A:ASP30 4.5 87.6 1.0
OE1 A:GLU68 4.5 93.6 1.0
CA A:SER36 4.6 83.7 1.0
CB A:ASP32 4.6 90.7 1.0
N A:ASP32 4.6 93.4 1.0
OG A:SER36 4.7 89.8 1.0
OD2 A:ASP30 4.7 85.6 1.0
N A:GLY35 4.7 89.1 1.0
N A:ASN33 4.7 111.2 1.0
C A:SER34 4.8 90.2 1.0
CB A:ASP30 4.8 90.8 1.0
C A:LEU37 4.9 73.9 1.0
C A:ASP32 4.9 101.1 1.0
CA A:ASP32 5.0 91.7 1.0

Calcium binding site 4 out of 4 in 7u0t

Go back to Calcium Binding Sites List in 7u0t
Calcium binding site 4 out of 4 in the Crystal Structure of A Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520


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 Human Calcineurin A - Calcineurin B Fusion Bound to FKBP12 and Fk-520 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca204

b:68.8
occ:1.00
 OE1 A:GLU73 2.3 69.4 1.0
OD1 A:ASN66 2.3 78.1 1.0
OD1 A:ASP62 2.3 77.8 1.0
OE2 A:GLU73 2.5 75.7 1.0
O A:GLU68 2.5 73.7 1.0
CD A:GLU73 2.7 73.6 1.0
OD1 A:ASP64 2.7 94.0 1.0
CG A:ASN66 3.2 81.4 1.0
CG A:ASP64 3.4 93.3 1.0
OD2 A:ASP64 3.4 92.2 1.0
CG A:ASP62 3.4 72.4 1.0
C A:GLU68 3.6 68.2 1.0
ND2 A:ASN66 3.7 82.4 1.0
CA A:ASP62 4.0 63.6 1.0
OD2 A:ASP70 4.1 85.9 1.0
N A:ASN66 4.1 79.8 1.0
CG A:GLU73 4.1 68.1 1.0
CB A:ASP62 4.2 65.0 1.0
CA A:VAL69 4.2 71.5 1.0
N A:ASP70 4.3 82.7 1.0
N A:VAL69 4.3 71.3 1.0
OD2 A:ASP62 4.3 73.3 1.0
CG A:ASP70 4.3 90.7 1.0
CB A:ASN66 4.3 83.9 1.0
OD1 A:ASP70 4.4 94.6 1.0
N A:GLY65 4.4 78.5 1.0
C A:ASP62 4.5 70.2 1.0
N A:THR63 4.5 71.4 1.0
N A:GLU68 4.5 74.9 1.0
N A:ASP64 4.5 90.0 1.0
CA A:GLU68 4.6 71.9 1.0
CB A:ASP64 4.7 98.0 1.0
CA A:ASN66 4.7 84.3 1.0
C A:VAL69 4.7 76.2 1.0
C A:ASP64 4.9 90.0 1.0
CA A:ASP64 4.9 100.8 1.0
CB A:GLU73 5.0 65.5 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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