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Calcium in PDB 4f0z: Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L

Enzymatic activity of Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L

All present enzymatic activity of Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L:
3.1.3.16;

Protein crystallography data

The structure of Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L, PDB code: 4f0z was solved by S.Grigoriu, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.31 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 72.691, 48.976, 82.442, 90.00, 104.37, 90.00
R / Rfree (%) 15.7 / 17.8

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L (pdb code 4f0z). 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 Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L, PDB code: 4f0z:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 4f0z

Go back to Calcium Binding Sites List in 4f0z
Calcium binding site 1 out of 4 in the Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L


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 Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca201

b:21.9
occ:1.00
OD1 B:ASP62 2.3 22.5 1.0
O B:GLU68 2.3 25.2 1.0
OD1 B:ASN66 2.3 30.8 1.0
OD1 B:ASP64 2.4 29.4 1.0
OE1 B:GLU73 2.4 23.7 1.0
O B:HOH320 2.4 23.7 1.0
OE2 B:GLU73 2.4 22.1 1.0
CD B:GLU73 2.8 22.1 1.0
CG B:ASP64 3.3 32.2 1.0
CG B:ASN66 3.3 31.9 1.0
H B:ASN66 3.3 33.1 1.0
HA B:ASP62 3.4 25.6 1.0
CG B:ASP62 3.5 24.0 1.0
C B:GLU68 3.5 22.2 1.0
H B:GLU68 3.6 31.5 1.0
OD2 B:ASP64 3.6 35.4 1.0
H B:ASP64 3.6 35.1 1.0
HA B:VAL69 3.7 23.4 1.0
H B:ASP70 3.8 23.6 1.0
HD22 B:ASN66 3.9 40.6 1.0
ND2 B:ASN66 4.0 33.9 1.0
H B:GLY65 4.1 35.9 1.0
N B:ASN66 4.1 27.6 1.0
CA B:ASP62 4.2 21.3 1.0
N B:GLU68 4.2 26.3 1.0
CB B:ASP62 4.3 21.5 1.0
CG B:GLU73 4.3 20.0 1.0
OD2 B:ASP62 4.3 22.9 1.0
CB B:ASN66 4.4 29.3 1.0
N B:VAL69 4.4 19.8 1.0
HB2 B:ASP62 4.4 25.8 1.0
HB3 B:ASN66 4.4 35.1 1.0
N B:ASP64 4.4 29.2 1.0
CA B:VAL69 4.4 19.5 1.0
CA B:GLU68 4.4 22.7 1.0
N B:GLY65 4.5 29.9 1.0
H B:GLY67 4.5 30.7 1.0
CB B:ASP64 4.5 30.9 1.0
C B:ASP62 4.5 19.9 1.0
N B:ASP70 4.6 19.7 1.0
H B:THR63 4.6 25.7 1.0
OD2 B:ASP70 4.6 35.6 1.0
CA B:ASN66 4.7 28.7 1.0
HB2 B:GLU68 4.7 28.5 1.0
HG2 B:GLU73 4.7 23.9 1.0
HG3 B:GLU73 4.7 23.9 1.0
N B:THR63 4.7 21.4 1.0
CA B:ASP64 4.8 29.8 1.0
HD21 B:ASN66 4.8 40.6 1.0
N B:GLY67 4.8 25.6 1.0
C B:ASP64 4.8 31.4 1.0
HB3 B:ASP64 4.8 37.1 1.0
HB2 B:GLU73 4.9 19.7 1.0
O B:HOH380 4.9 46.5 1.0
C B:ASN66 4.9 28.4 1.0
C B:VAL69 5.0 19.3 1.0

Calcium binding site 2 out of 4 in 4f0z

Go back to Calcium Binding Sites List in 4f0z
Calcium binding site 2 out of 4 in the Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L


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 Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca202

b:25.1
occ:1.00
HG B:SER34 2.3 39.8 1.0
O B:SER36 2.3 26.8 1.0
OD1 B:ASP30 2.3 26.9 1.0
O B:HOH332 2.4 30.3 1.0
OD1 B:ASP32 2.4 32.1 1.0
OG B:SER34 2.4 33.2 1.0
OE2 B:GLU41 2.5 30.6 1.0
OE1 B:GLU41 2.5 28.2 1.0
CD B:GLU41 2.9 28.1 1.0
H B:SER34 3.3 44.9 1.0
CG B:ASP32 3.4 37.4 1.0
H B:ASP32 3.5 47.9 1.0
H B:SER36 3.5 28.9 1.0
CG B:ASP30 3.5 31.7 1.0
C B:SER36 3.5 26.8 1.0
HB3 B:SER34 3.5 40.4 1.0
CB B:SER34 3.6 33.6 1.0
HA B:LEU37 3.7 28.4 1.0
HA B:ASP30 3.7 34.9 1.0
OD2 B:ASP32 3.8 42.0 1.0
H B:SER38 4.0 27.0 1.0
N B:SER34 4.1 37.4 1.0
HB2 B:SER34 4.3 40.4 1.0
H B:LEU31 4.3 46.1 1.0
N B:SER36 4.3 24.1 1.0
OD2 B:ASP30 4.3 34.8 1.0
HD23 B:LEU37 4.3 32.6 1.0
N B:ASP32 4.3 39.9 1.0
CA B:SER34 4.3 32.4 1.0
CG B:GLU41 4.4 24.8 1.0
CA B:ASP30 4.4 29.1 1.0
N B:LEU37 4.4 27.3 1.0
CA B:LEU37 4.4 23.6 1.0
H B:GLY35 4.5 38.3 1.0
CA B:SER36 4.5 26.3 1.0
HB2 B:SER36 4.5 42.9 1.0
CB B:ASP30 4.5 30.6 1.0
N B:LEU31 4.5 38.4 1.0
C B:ASP30 4.6 35.0 1.0
N B:SER38 4.6 22.5 1.0
CB B:ASP32 4.7 37.1 1.0
HG3 B:GLU41 4.7 29.8 1.0
OE2 B:GLU68 4.7 35.9 1.0
H B:ASN33 4.7 43.7 1.0
N B:GLY35 4.8 31.9 1.0
HG2 B:GLU41 4.8 29.8 1.0
N B:ASN33 4.8 36.4 1.0
O B:HOH397 4.8 33.8 1.0
CA B:ASP32 4.8 39.0 1.0
HB3 B:SER38 4.8 32.9 1.0
HB2 B:ASP30 4.8 36.7 1.0
C B:ASP32 4.9 41.6 1.0
C B:SER34 4.9 31.8 1.0
C B:LEU37 5.0 23.6 1.0

Calcium binding site 3 out of 4 in 4f0z

Go back to Calcium Binding Sites List in 4f0z
Calcium binding site 3 out of 4 in the Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L


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 Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca203

b:12.0
occ:1.00
OD1 B:ASP99 2.3 15.3 1.0
O B:TYR105 2.3 12.9 1.0
OD1 B:ASP101 2.4 14.4 1.0
OE1 B:GLU110 2.4 9.7 1.0
O B:HOH309 2.4 20.1 1.0
OD1 B:ASP103 2.4 12.5 1.0
OE2 B:GLU110 2.5 14.1 1.0
CD B:GLU110 2.8 13.8 1.0
H B:ASP103 3.3 16.1 1.0
CG B:ASP103 3.3 17.2 1.0
CG B:ASP101 3.3 19.3 1.0
H B:TYR105 3.4 11.2 1.0
CG B:ASP99 3.4 13.7 1.0
H B:ASP101 3.5 16.7 1.0
C B:TYR105 3.5 10.9 1.0
HA B:ASP99 3.7 14.6 1.0
HA B:ILE106 3.8 11.2 1.0
OD2 B:ASP101 3.8 25.0 1.0
H B:SER107 3.8 13.3 1.0
OD2 B:ASP103 3.9 19.4 1.0
N B:ASP103 4.1 13.4 1.0
H B:LYS102 4.1 17.4 1.0
N B:TYR105 4.1 9.3 1.0
HB2 B:TYR105 4.2 13.9 1.0
OD2 B:ASP99 4.2 14.6 1.0
N B:ASP101 4.2 13.9 1.0
CG B:GLU110 4.3 12.6 1.0
CA B:ASP99 4.3 12.2 1.0
CB B:ASP103 4.4 16.6 1.0
CA B:TYR105 4.4 10.2 1.0
H B:GLY104 4.4 14.9 1.0
HB3 B:ASP103 4.4 19.9 1.0
CB B:ASP99 4.4 13.3 1.0
O B:HOH331 4.4 26.0 1.0
C B:ASP99 4.4 14.7 1.0
N B:ILE106 4.5 9.6 1.0
N B:LYS102 4.5 14.5 1.0
HB3 B:SER107 4.5 16.1 1.0
N B:SER107 4.5 11.1 1.0
CB B:ASP101 4.5 16.1 1.0
H B:MET100 4.5 14.1 1.0
CA B:ILE106 4.5 9.3 1.0
HG3 B:GLU110 4.6 15.1 1.0
N B:MET100 4.6 11.8 1.0
CA B:ASP103 4.6 14.7 1.0
CA B:ASP101 4.6 14.2 1.0
HB2 B:ASP99 4.6 16.0 1.0
C B:ASP101 4.7 15.0 1.0
N B:GLY104 4.7 12.4 1.0
HG2 B:GLU110 4.7 15.1 1.0
CB B:TYR105 4.8 11.6 1.0
HB3 B:ASP101 4.8 19.3 1.0
O B:ASP99 4.9 15.3 1.0
C B:ASP103 4.9 15.3 1.0
HB2 B:GLU110 4.9 12.7 1.0
C B:ILE106 5.0 10.1 1.0

Calcium binding site 4 out of 4 in 4f0z

Go back to Calcium Binding Sites List in 4f0z
Calcium binding site 4 out of 4 in the Crystal Structure of Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L


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 Calcineurin in Complex with the Calcineurin- Inhibiting Domain of the African Swine Fever Virus Protein A238L within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca204

b:12.5
occ:1.00
OD1 B:ASP140 2.3 12.9 1.0
OD1 B:ASP142 2.3 13.2 1.0
OD1 B:ASP144 2.4 13.8 1.0
O B:ARG146 2.4 12.4 1.0
O B:HOH303 2.4 12.6 1.0
OE1 B:GLU151 2.4 13.0 1.0
OE2 B:GLU151 2.5 13.2 1.0
CD B:GLU151 2.8 12.5 1.0
CG B:ASP144 3.3 16.3 1.0
CG B:ASP140 3.4 14.8 1.0
CG B:ASP142 3.5 19.1 1.0
H B:ASP144 3.5 22.2 1.0
H B:ASP142 3.5 18.7 1.0
C B:ARG146 3.5 12.6 1.0
HA B:ASP140 3.6 17.3 1.0
H B:ARG146 3.6 14.7 1.0
HA B:ILE147 3.7 10.0 1.0
OD2 B:ASP144 3.7 18.5 1.0
H B:SER148 3.7 11.3 1.0
OD2 B:ASP142 4.0 20.8 1.0
HG3 B:ARG146 4.0 24.4 1.0
OD2 B:ASP140 4.3 15.9 1.0
HD13 B:ILE147 4.3 17.9 1.0
N B:ARG146 4.3 12.3 1.0
H B:LYS141 4.3 18.9 1.0
H B:GLY143 4.3 23.4 1.0
CA B:ASP140 4.3 14.4 1.0
N B:ASP144 4.3 18.5 1.0
CB B:ASP140 4.3 12.4 1.0
N B:ASP142 4.3 15.6 1.0
HB3 B:SER148 4.3 15.4 1.0
CG B:GLU151 4.3 12.6 1.0
O B:HOH312 4.3 17.1 1.0
N B:ILE147 4.4 11.2 1.0
N B:SER148 4.4 9.5 1.0
CA B:ILE147 4.4 8.3 1.0
HB2 B:ASP140 4.4 14.9 1.0
H B:GLY145 4.5 20.9 1.0
CA B:ARG146 4.5 11.5 1.0
CB B:ASP144 4.5 18.4 1.0
N B:LYS141 4.6 15.8 1.0
N B:GLY143 4.6 19.5 1.0
C B:ASP140 4.6 20.9 1.0
CB B:ASP142 4.7 18.2 1.0
HG2 B:ARG146 4.7 24.4 1.0
HG3 B:GLU151 4.7 15.2 1.0
HG2 B:GLU151 4.8 15.2 1.0
CG B:ARG146 4.8 20.3 1.0
HB3 B:ASP144 4.8 22.0 1.0
CA B:ASP142 4.8 17.3 1.0
CA B:ASP144 4.8 16.1 1.0
N B:GLY145 4.8 17.4 1.0
C B:ASP142 4.9 20.7 1.0
O B:HOH318 4.9 19.1 1.0
C B:ILE147 4.9 10.3 1.0
HB2 B:GLU151 4.9 13.6 1.0

Reference:

S.Grigoriu, R.Bond, P.Cossio, J.A.Chen, N.Ly, G.Hummer, R.Page, M.S.Cyert, W.Peti. The Molecular Mechanism of Substrate Engagement and Immunosuppressant Inhibition of Calcineurin. Plos Biol. V. 11 01492 2013.
ISSN: ISSN 1544-9173
PubMed: 23468591
DOI: 10.1371/JOURNAL.PBIO.1001492
Page generated: Sat Dec 12 04:45:41 2020

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