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Calcium in PDB 4ayu: Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component

Protein crystallography data

The structure of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component, PDB code: 4ayu was solved by P.Hughes, S.E.Kolstoe, S.P.Wood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.663 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 94.420, 70.555, 99.055, 90.00, 96.90, 90.00
R / Rfree (%) 15.47 / 16.76

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component (pdb code 4ayu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 10 binding sites of Calcium where determined in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component, PDB code: 4ayu:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 10 in 4ayu

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Calcium binding site 1 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


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Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca205

b:10.3
occ:1.00
OE1 A:GLU136 2.4 8.7 1.0
O A:N8P499 2.4 12.3 1.0
O A:HOH2256 2.4 13.0 1.0
OE1 A:GLN148 2.4 9.2 1.0
O A:HOH2252 2.4 9.8 1.0
OD1 A:ASP138 2.5 9.1 1.0
OD2 A:ASP138 2.6 11.3 1.0
O A:HOH2254 2.7 24.6 1.0
CG A:ASP138 2.9 8.3 1.0
C A:N8P499 3.3 10.8 1.0
CD A:GLN148 3.4 8.4 1.0
OXT A:N8P499 3.5 10.5 1.0
CD A:GLU136 3.6 9.4 1.0
NE2 A:GLN148 3.8 12.6 1.0
CA A:CA206 3.8 9.2 1.0
CB A:ASP138 4.3 9.1 1.0
CG A:GLU136 4.3 9.8 1.0
CB A:ASP145 4.4 11.1 1.0
CB A:GLU136 4.4 8.8 1.0
O A:GLU136 4.4 9.8 1.0
OE2 A:GLU136 4.5 8.3 1.0
O A:HOH2149 4.5 30.2 1.0
O A:GLN137 4.6 8.6 1.0
OD2 A:ASP145 4.6 15.9 1.0
CA A:N8P499 4.7 9.6 1.0
CG A:GLN148 4.8 7.9 1.0
C A:GLN137 4.9 11.5 1.0
O A:LYS143 4.9 9.4 1.0
C A:GLU136 4.9 8.3 1.0
N A:ASP138 4.9 8.5 1.0
O A:HOH2255 4.9 19.3 1.0
CA A:ASP138 5.0 9.4 1.0

Calcium binding site 2 out of 10 in 4ayu

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Calcium binding site 2 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca206

b:9.2
occ:1.00
OD1 A:ASP138 2.4 9.1 1.0
OXT A:N8P499 2.4 10.5 1.0
O A:GLN137 2.4 8.6 1.0
OD1 A:ASN59 2.4 8.6 1.0
OE2 A:GLU136 2.5 8.3 1.0
OD1 A:ASP58 2.5 9.8 1.0
OE1 A:GLU136 2.6 8.7 1.0
OD2 A:ASP58 2.7 10.9 1.0
CD A:GLU136 2.9 9.4 1.0
CG A:ASP58 2.9 9.3 1.0
C A:N8P499 3.4 10.8 1.0
CG A:ASN59 3.4 9.7 1.0
C A:GLN137 3.5 11.5 1.0
CG A:ASP138 3.6 8.3 1.0
CA A:ASP138 3.8 9.4 1.0
ND2 A:ASN59 3.8 11.2 1.0
CA A:CA205 3.8 10.3 1.0
O A:N8P499 3.9 12.3 1.0
N A:ASP138 4.0 8.5 1.0
O A:HOH2125 4.2 9.5 1.0
CB A:ASP138 4.2 9.1 1.0
O A:HOH2149 4.4 30.2 1.0
N A:ASN59 4.4 8.8 1.0
CG A:GLU136 4.4 9.8 1.0
CB A:ASP58 4.4 9.1 1.0
OD2 A:ASP138 4.6 11.3 1.0
CA A:N8P499 4.6 9.6 1.0
CB A:N8P499 4.7 10.7 1.0
CA A:GLN137 4.7 9.5 1.0
CB A:ASN59 4.7 9.9 1.0
N A:GLN137 4.7 8.2 1.0
O A:HOH2254 4.8 24.6 1.0
ND2 A:ASN53 4.8 9.1 1.0
CA A:ASN59 4.9 9.3 1.0
O A:HOH2148 4.9 26.8 1.0
C A:ASP138 5.0 12.6 1.0
O A:HOH2252 5.0 9.8 1.0

Calcium binding site 3 out of 10 in 4ayu

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Calcium binding site 3 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca205

b:12.3
occ:1.00
OE1 B:GLU136 2.3 11.1 1.0
OE1 B:GLN148 2.4 12.6 1.0
O B:N8P499 2.4 13.9 1.0
O B:HOH2221 2.5 12.5 1.0
O B:HOH2223 2.5 15.5 1.0
OD1 B:ASP138 2.5 13.2 1.0
OD2 B:ASP138 2.6 14.7 1.0
O B:HOH2222 2.8 29.4 1.0
CG B:ASP138 2.9 13.5 1.0
C B:N8P499 3.4 13.1 1.0
CD B:GLN148 3.4 10.5 1.0
CD B:GLU136 3.5 12.2 1.0
OXT B:N8P499 3.6 11.8 1.0
O B:HOH2110 3.7 35.6 1.0
NE2 B:GLN148 3.7 15.2 1.0
CA B:CA206 3.8 11.8 1.0
CG B:GLU136 4.3 11.4 1.0
CB B:ASP138 4.3 13.8 1.0
CB B:GLU136 4.4 10.3 1.0
CB B:ASP145 4.4 11.8 1.0
OE2 B:GLU136 4.4 11.0 1.0
O B:GLU136 4.4 11.6 1.0
O B:HOH2134 4.5 34.9 1.0
OD2 B:ASP145 4.6 15.6 1.0
O B:GLN137 4.7 11.6 1.0
CG B:GLN148 4.8 11.8 1.0
CA B:N8P499 4.8 12.1 1.0
C B:GLN137 4.8 13.4 1.0
C B:GLU136 4.8 10.5 1.0
O B:LYS143 4.9 13.2 1.0
N B:ASP138 4.9 13.1 1.0
O B:HOH2224 4.9 21.7 1.0
CA B:ASP138 4.9 15.3 1.0

Calcium binding site 4 out of 10 in 4ayu

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Calcium binding site 4 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca206

b:11.8
occ:1.00
OD1 B:ASP138 2.3 13.2 1.0
OXT B:N8P499 2.4 11.8 1.0
OE2 B:GLU136 2.4 11.0 1.0
OD1 B:ASN59 2.4 12.4 1.0
O B:GLN137 2.4 11.6 1.0
OD1 B:ASP58 2.5 12.3 1.0
OE1 B:GLU136 2.6 11.1 1.0
OD2 B:ASP58 2.7 14.1 1.0
CD B:GLU136 2.8 12.2 1.0
CG B:ASP58 2.9 13.0 1.0
CG B:ASN59 3.4 11.3 1.0
C B:N8P499 3.4 13.1 1.0
C B:GLN137 3.5 13.4 1.0
CG B:ASP138 3.5 13.5 1.0
CA B:ASP138 3.8 15.3 1.0
ND2 B:ASN59 3.8 14.8 1.0
CA B:CA205 3.8 12.3 1.0
O B:N8P499 3.8 13.9 1.0
N B:ASP138 4.0 13.1 1.0
O B:HOH2116 4.1 12.1 1.0
CB B:ASP138 4.2 13.8 1.0
O B:HOH2134 4.3 34.9 1.0
CG B:GLU136 4.4 11.4 1.0
CB B:ASP58 4.4 12.5 1.0
N B:ASN59 4.4 11.5 1.0
OD2 B:ASP138 4.5 14.7 1.0
CA B:N8P499 4.6 12.1 1.0
CA B:GLN137 4.7 10.1 1.0
N B:GLN137 4.7 11.5 1.0
CB B:ASN59 4.7 11.2 1.0
ND2 B:ASN53 4.7 12.8 1.0
CB B:N8P499 4.8 11.6 1.0
CA B:ASN59 4.9 11.4 1.0
O B:HOH2133 4.9 27.9 1.0
OD1 B:ASN53 4.9 12.3 1.0
C B:ASP138 5.0 15.6 1.0
O B:HOH2222 5.0 29.4 1.0

Calcium binding site 5 out of 10 in 4ayu

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Calcium binding site 5 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca205

b:14.1
occ:1.00
O C:HOH2183 2.4 18.1 1.0
OE1 C:GLU136 2.4 14.7 1.0
O C:N8P499 2.4 16.4 1.0
OE1 C:GLN148 2.4 13.1 1.0
O C:HOH2180 2.5 14.2 1.0
OD2 C:ASP138 2.6 15.4 1.0
O C:HOH2182 2.6 28.2 1.0
OD1 C:ASP138 2.6 14.6 1.0
CG C:ASP138 2.9 15.7 1.0
C C:N8P499 3.4 14.4 1.0
CD C:GLN148 3.4 12.0 1.0
OXT C:N8P499 3.5 14.6 1.0
CD C:GLU136 3.6 15.0 1.0
NE2 C:GLN148 3.8 15.3 1.0
CA C:CA206 3.9 13.6 1.0
CG C:GLU136 4.3 11.0 1.0
CB C:ASP145 4.3 15.1 1.0
CB C:ASP138 4.3 16.9 1.0
CB C:GLU136 4.4 12.7 1.0
OE2 C:GLU136 4.4 11.7 1.0
O C:HOH2106 4.5 32.5 1.0
O C:GLU136 4.5 13.1 1.0
OD2 C:ASP145 4.6 19.9 1.0
O C:GLN137 4.7 14.1 1.0
CG C:GLN148 4.8 13.6 1.0
CA C:N8P499 4.8 14.2 1.0
C8 C:N8P499 4.9 15.7 1.0
C C:GLN137 4.9 13.7 1.0
O C:HOH2184 4.9 26.4 1.0
C C:GLU136 4.9 12.1 1.0
N C:ASP138 4.9 14.9 1.0
O C:LYS143 4.9 15.0 1.0
CA C:ASP138 5.0 15.2 1.0

Calcium binding site 6 out of 10 in 4ayu

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Calcium binding site 6 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca206

b:13.6
occ:1.00
OD1 C:ASP138 2.4 14.6 1.0
O C:GLN137 2.4 14.1 1.0
OE2 C:GLU136 2.4 11.7 1.0
OD1 C:ASN59 2.4 13.5 1.0
OXT C:N8P499 2.4 14.6 1.0
OD1 C:ASP58 2.5 14.9 1.0
OE1 C:GLU136 2.6 14.7 1.0
OD2 C:ASP58 2.7 17.4 1.0
CD C:GLU136 2.9 15.0 1.0
CG C:ASP58 2.9 14.1 1.0
CG C:ASN59 3.4 12.7 1.0
C C:GLN137 3.5 13.7 1.0
C C:N8P499 3.5 14.4 1.0
CG C:ASP138 3.6 15.7 1.0
CA C:ASP138 3.8 15.2 1.0
ND2 C:ASN59 3.8 16.6 1.0
O C:N8P499 3.8 16.4 1.0
CA C:CA205 3.9 14.1 1.0
N C:ASP138 4.0 14.9 1.0
O C:HOH2088 4.2 13.8 1.0
O C:HOH2106 4.2 32.5 1.0
CB C:ASP138 4.3 16.9 1.0
N C:ASN59 4.4 13.1 1.0
CG C:GLU136 4.4 11.0 1.0
CB C:ASP58 4.4 15.1 1.0
OD2 C:ASP138 4.5 15.4 1.0
CA C:GLN137 4.7 13.8 1.0
CA C:N8P499 4.7 14.2 1.0
ND2 C:ASN53 4.7 14.0 1.0
N C:GLN137 4.7 12.3 1.0
CB C:ASN59 4.7 14.2 1.0
O C:HOH2182 4.8 28.2 1.0
CB C:N8P499 4.9 15.2 1.0
CA C:ASN59 4.9 11.2 1.0
C C:ASP138 5.0 18.5 1.0
OD1 C:ASN53 5.0 13.1 1.0
O C:HOH2180 5.0 14.2 1.0

Calcium binding site 7 out of 10 in 4ayu

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Calcium binding site 7 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca205

b:16.5
occ:1.00
OE1 D:GLU136 2.4 16.4 1.0
O D:N8P499 2.4 16.8 1.0
O D:HOH2203 2.4 16.1 1.0
OE1 D:GLN148 2.4 17.1 1.0
O D:HOH2206 2.5 20.1 1.0
OD2 D:ASP138 2.5 16.4 1.0
OD1 D:ASP138 2.6 17.6 1.0
CG D:ASP138 2.9 15.2 1.0
O D:HOH2205 2.9 35.8 1.0
C D:N8P499 3.4 14.5 1.0
CD D:GLN148 3.4 17.8 1.0
OXT D:N8P499 3.5 16.3 1.0
CD D:GLU136 3.6 12.6 1.0
NE2 D:GLN148 3.8 18.4 1.0
CA D:CA206 3.8 15.4 1.0
CB D:ASP138 4.3 20.0 1.0
CG D:GLU136 4.3 13.8 1.0
CB D:ASP145 4.4 18.1 1.0
O D:GLU136 4.4 16.1 1.0
CB D:GLU136 4.4 14.3 1.0
OE2 D:GLU136 4.4 13.6 1.0
O D:HOH2125 4.6 38.9 1.0
O D:GLN137 4.6 13.9 1.0
OD2 D:ASP145 4.6 21.9 1.0
O2 D:GOL1206 4.7 46.2 1.0
CA D:N8P499 4.8 17.4 1.0
CG D:GLN148 4.8 14.2 1.0
C D:GLN137 4.8 14.3 1.0
C D:GLU136 4.8 12.2 1.0
N D:ASP138 4.9 16.8 1.0
O D:LYS143 4.9 18.5 1.0
CA D:ASP138 5.0 16.7 1.0
O3 D:GOL1206 5.0 27.6 1.0

Calcium binding site 8 out of 10 in 4ayu

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Calcium binding site 8 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca206

b:15.4
occ:1.00
OD1 D:ASP138 2.4 17.6 1.0
O D:GLN137 2.4 13.9 1.0
OE2 D:GLU136 2.4 13.6 1.0
OD1 D:ASN59 2.4 14.5 1.0
OXT D:N8P499 2.5 16.3 1.0
OD1 D:ASP58 2.5 17.4 1.0
OE1 D:GLU136 2.6 16.4 1.0
OD2 D:ASP58 2.7 17.7 1.0
CD D:GLU136 2.9 12.6 1.0
CG D:ASP58 3.0 17.4 1.0
CG D:ASN59 3.4 14.4 1.0
C D:GLN137 3.4 14.3 1.0
C D:N8P499 3.5 14.5 1.0
CG D:ASP138 3.6 15.2 1.0
CA D:ASP138 3.8 16.7 1.0
ND2 D:ASN59 3.8 15.6 1.0
CA D:CA205 3.8 16.5 1.0
O D:N8P499 3.8 16.8 1.0
N D:ASP138 4.0 16.8 1.0
O D:HOH2109 4.1 14.4 1.0
CB D:ASP138 4.3 20.0 1.0
O D:HOH2125 4.3 38.9 1.0
N D:ASN59 4.4 14.8 1.0
CG D:GLU136 4.4 13.8 1.0
CB D:ASP58 4.4 17.1 1.0
OD2 D:ASP138 4.5 16.4 1.0
CA D:N8P499 4.6 17.4 1.0
CA D:GLN137 4.7 12.9 1.0
CB D:ASN59 4.7 14.4 1.0
N D:GLN137 4.7 13.3 1.0
ND2 D:ASN53 4.7 15.6 1.0
CB D:N8P499 4.8 14.6 1.0
CA D:ASN59 4.9 14.7 1.0
OD1 D:ASN53 4.9 16.0 1.0
O D:HOH2203 5.0 16.1 1.0

Calcium binding site 9 out of 10 in 4ayu

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Calcium binding site 9 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca205

b:16.0
occ:1.00
O E:N8P499 2.4 16.4 1.0
OE1 E:GLU136 2.4 16.0 1.0
OE1 E:GLN148 2.4 16.5 1.0
O E:HOH2163 2.4 20.4 1.0
O E:HOH2160 2.5 17.2 1.0
OD1 E:ASP138 2.6 17.6 1.0
OD2 E:ASP138 2.6 19.2 1.0
CG E:ASP138 2.8 19.2 1.0
C E:N8P499 3.4 16.6 1.0
CD E:GLN148 3.4 15.9 1.0
CD E:GLU136 3.6 15.6 1.0
OXT E:N8P499 3.6 15.3 1.0
NE2 E:GLN148 3.7 19.6 1.0
CA E:CA206 3.9 16.4 1.0
CB E:ASP138 4.3 17.5 1.0
CB E:ASP145 4.3 17.7 1.0
O E:HOH2081 4.3 34.6 1.0
CG E:GLU136 4.3 17.6 1.0
CB E:GLU136 4.4 12.9 1.0
O E:GLU136 4.4 15.2 1.0
OE2 E:GLU136 4.5 15.5 1.0
OD2 E:ASP145 4.5 22.6 1.0
O E:GLN137 4.6 15.7 1.0
CA E:N8P499 4.7 16.5 1.0
CG E:GLN148 4.8 13.7 1.0
C E:GLN137 4.8 18.0 1.0
N E:ASP138 4.8 17.5 1.0
C E:GLU136 4.9 13.5 1.0
CA E:ASP138 4.9 16.7 1.0
O E:LYS143 4.9 18.2 1.0
CG E:ASP145 5.0 21.6 1.0

Calcium binding site 10 out of 10 in 4ayu

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Calcium binding site 10 out of 10 in the Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Structure of N-Acetyl-D-Proline Bound to Serum Amyloid P Component within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca206

b:16.4
occ:1.00
OD1 E:ASN59 2.4 14.7 1.0
OXT E:N8P499 2.4 15.3 1.0
OD1 E:ASP138 2.4 17.6 1.0
O E:GLN137 2.4 15.7 1.0
OE2 E:GLU136 2.5 15.5 1.0
OD1 E:ASP58 2.6 19.4 1.0
OE1 E:GLU136 2.7 16.0 1.0
OD2 E:ASP58 2.7 18.6 1.0
CD E:GLU136 2.9 15.6 1.0
CG E:ASP58 3.0 18.6 1.0
CG E:ASN59 3.4 13.7 1.0
C E:N8P499 3.4 16.6 1.0
C E:GLN137 3.5 18.0 1.0
CG E:ASP138 3.6 19.2 1.0
ND2 E:ASN59 3.7 15.9 1.0
CA E:ASP138 3.7 16.7 1.0
O E:N8P499 3.8 16.4 1.0
CA E:CA205 3.9 16.0 1.0
N E:ASP138 4.0 17.5 1.0
O E:HOH2086 4.2 16.2 1.0
CB E:ASP138 4.3 17.5 1.0
N E:ASN59 4.4 16.8 1.0
CG E:GLU136 4.4 17.6 1.0
CB E:ASP58 4.5 21.1 1.0
OD2 E:ASP138 4.6 19.2 1.0
CA E:N8P499 4.6 16.5 1.0
CB E:ASN59 4.7 14.5 1.0
CA E:GLN137 4.7 15.1 1.0
CB E:N8P499 4.7 15.8 1.0
N E:GLN137 4.8 15.0 1.0
ND2 E:ASN53 4.8 17.5 1.0
CA E:ASN59 4.9 16.6 1.0
C E:ASP138 4.9 25.1 1.0
O E:HOH2160 5.0 17.2 1.0

Reference:

S.E.Kolstoe, M.C.Jenvey, A.Purvis, M.E.Light, D.Thompson, P.Hughes, M.B.Pepys, S.P.Wood. Interaction of Serum Amyloid P Component with Hexanoyl Bis(D-Proline) (Cphpc) Acta Crystallogr.,Sect.D V. 70 2232 2014.
ISSN: ISSN 0907-4449
PubMed: 25084341
DOI: 10.1107/S1399004714013455
Page generated: Tue Jul 8 18:47:55 2025

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