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Calcium in PDB 4wb2: Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin

Protein crystallography data

The structure of Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin, PDB code: 4wb2 was solved by L.Yatime, C.Maasch, K.Hoehlig, S.Klussmann, A.Vater, G.R.Andersen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.88 / 1.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 46.470, 282.254, 45.899, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / 19.3

Other elements in 4wb2:

The structure of Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin (pdb code 4wb2). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin, PDB code: 4wb2:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in 4wb2

Go back to Calcium Binding Sites List in 4wb2
Calcium binding site 1 out of 6 in the Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin


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 the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca802

b:15.9
occ:1.00
OP2 D:0G32 2.3 16.4 1.0
OP2 D:0U5 2.3 18.2 1.0
O D:HOH256 2.5 19.8 1.0
OP1 D:0G6 2.5 13.9 1.0
OD2 A:ASP705 2.5 17.8 1.0
O D:HOH247 2.5 12.8 1.0
O D:HOH248 2.6 15.5 1.0
CG A:ASP705 3.4 19.4 1.0
P D:0U5 3.6 18.1 1.0
P D:0G6 3.7 16.4 1.0
P D:0G32 3.7 15.9 1.0
O D:HOH315 3.7 18.4 1.0
OP2 D:0G6 4.0 17.4 1.0
O A:HOH921 4.0 26.0 1.0
NZ A:LYS701 4.0 19.7 1.0
CB A:ASP705 4.0 15.4 1.0
OP1 D:0U5 4.1 17.7 1.0
OD1 A:ASP705 4.1 16.7 1.0
OP1 D:0G32 4.3 16.0 1.0
O5' D:0U5 4.4 19.6 1.0
O A:HOH910 4.5 23.5 1.0
C3' D:0C31 4.5 13.0 1.0
O3' D:0C31 4.6 15.4 1.0
O5' D:0G32 4.6 16.9 1.0
MG D:MG103 4.7 17.4 1.0
O3' D:0U5 4.7 18.3 1.0
O5' D:0G6 4.8 16.9 1.0
O D:HOH255 4.8 18.0 1.0
C5' D:0U5 4.8 18.6 1.0
O3' D:0A4 4.8 17.5 1.0
NH2 A:ARG718 4.9 23.2 1.0
OP2 D:0C31 5.0 16.8 1.0

Calcium binding site 2 out of 6 in 4wb2

Go back to Calcium Binding Sites List in 4wb2
Calcium binding site 2 out of 6 in the Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin


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 the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca802

b:20.7
occ:0.99
OP1 E:0G32 2.3 23.6 1.0
O E:HOH241 2.3 23.4 1.0
OP1 E:0U5 2.4 19.3 1.0
OD2 C:ASP705 2.5 27.3 1.0
O E:HOH229 2.5 21.7 1.0
OP2 E:0G6 2.5 21.2 1.0
O E:HOH226 2.5 21.3 1.0
CG C:ASP705 3.4 25.1 1.0
P E:0U5 3.7 20.4 1.0
P E:0G6 3.7 22.6 1.0
P E:0G32 3.7 24.1 1.0
O E:HOH225 3.8 21.6 1.0
OP1 E:0G6 4.0 23.1 1.0
NZ C:LYS701 4.0 23.5 1.0
CB C:ASP705 4.1 25.7 1.0
O C:HOH910 4.1 24.1 1.0
OP2 E:0U5 4.2 22.0 1.0
OD1 C:ASP705 4.2 25.3 1.0
OP2 E:0G32 4.3 21.1 1.0
O5' E:0U5 4.4 21.4 1.0
O5' E:0G32 4.6 24.5 1.0
O3' E:0C31 4.7 22.2 1.0
C3' E:0C31 4.7 22.4 1.0
MG E:MG103 4.7 19.5 1.0
C5' E:0U5 4.7 20.6 1.0
O5' E:0G6 4.8 26.7 1.0
O E:HOH234 4.8 22.3 1.0
O3' E:0U5 4.8 20.5 1.0
O C:HOH913 4.9 32.9 1.0
O3' E:0A4 4.9 23.0 1.0
OP2 E:0C31 4.9 42.7 1.0
O2 E:3KA28 5.0 26.6 1.0

Calcium binding site 3 out of 6 in 4wb2

Go back to Calcium Binding Sites List in 4wb2
Calcium binding site 3 out of 6 in the Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin


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 the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca101

b:23.8
occ:1.00
O6 D:0G19 2.5 25.4 1.0
O6 D:0G27 2.5 19.6 1.0
O6 D:0G22 2.5 22.5 1.0
O6 D:0G18 2.5 22.2 1.0
O6 D:0G26 2.5 22.0 1.0
O6 D:0G32 2.5 18.2 1.0
O6 D:0G17 2.6 25.2 1.0
O6 D:0G25 2.6 25.7 1.0
C6 D:0G19 3.4 27.5 1.0
C6 D:0G22 3.5 23.4 1.0
C6 D:0G18 3.5 23.9 1.0
C6 D:0G27 3.5 20.8 1.0
C6 D:0G32 3.5 17.8 1.0
C6 D:0G26 3.5 19.1 1.0
C6 D:0G25 3.5 26.2 1.0
C6 D:0G17 3.5 23.6 1.0
N1 D:0G19 3.8 30.4 1.0
N1 D:0G26 3.8 20.2 1.0
N1 D:0G18 3.8 24.0 1.0
N1 D:0G22 3.8 26.0 1.0
N1 D:0G32 3.9 19.4 1.0
N1 D:0G27 3.9 21.2 1.0
N1 D:0G25 3.9 22.9 1.0
N1 D:0G17 4.0 24.9 1.0
N1 D:0A16 4.5 29.1 1.0
C6 D:0A16 4.6 28.4 1.0
C5 D:0G19 4.7 30.2 1.0
C5 D:0G22 4.7 29.0 1.0
C5 D:0G18 4.7 25.0 1.0
C5 D:0G25 4.7 26.0 1.0
C5 D:0G32 4.7 20.0 1.0
C5 D:0G27 4.7 18.5 1.0
C5 D:0G17 4.7 23.1 1.0
C5 D:0G26 4.7 19.2 1.0
C2 D:0A16 4.8 28.8 1.0
N6 D:0A16 5.0 29.0 1.0
CB A:SER697 5.0 24.9 1.0

Calcium binding site 4 out of 6 in 4wb2

Go back to Calcium Binding Sites List in 4wb2
Calcium binding site 4 out of 6 in the Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin


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 the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca102

b:25.1
occ:0.85
OP2 D:0C34 2.3 20.6 1.0
O D:HOH270 2.4 28.3 1.0
O D:HOH297 2.4 25.9 1.0
O D:HOH261 2.5 20.7 1.0
O D:HOH267 2.5 24.9 1.0
O D:HOH272 2.6 22.2 1.0
O D:HOH262 2.6 21.0 1.0
P D:0C34 3.7 21.8 1.0
OP1 D:0A33 4.2 17.5 1.0
O D:HOH266 4.2 20.2 1.0
O5' D:0C34 4.3 23.3 1.0
O6 D:0G6 4.3 18.1 1.0
C5 D:0C34 4.4 21.5 1.0
OP1 D:0C34 4.4 26.6 1.0
N4 D:0C36 4.4 19.3 1.0
O D:HOH250 4.4 15.6 1.0
O D:HOH302 4.5 35.1 1.0
OP2 D:0A33 4.7 18.1 1.0
O D:HOH268 4.7 28.3 1.0
N7 D:0G35 4.7 20.2 1.0
C6 D:0C34 4.8 20.8 1.0
O D:HOH327 4.8 47.8 1.0
O3' D:0A33 4.8 23.3 1.0
O D:HOH259 4.9 16.9 1.0
O D:HOH287 4.9 35.5 1.0
P D:0A33 5.0 19.3 1.0
OP2 D:0A4 5.0 22.8 1.0

Calcium binding site 5 out of 6 in 4wb2

Go back to Calcium Binding Sites List in 4wb2
Calcium binding site 5 out of 6 in the Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca101

b:24.7
occ:0.97
O6 E:0G19 2.4 31.2 1.0
O6 E:0G27 2.5 34.0 1.0
O6 E:0G18 2.5 28.1 1.0
O6 E:0G26 2.5 30.8 1.0
O6 E:0G32 2.5 28.7 1.0
O6 E:0G17 2.5 29.4 1.0
O6 E:0G22 2.5 30.9 1.0
O6 E:0G25 2.6 32.1 1.0
C6 E:0G19 3.4 34.1 1.0
C6 E:0G27 3.4 30.3 1.0
C6 E:0G32 3.4 26.8 1.0
C6 E:0G18 3.5 30.6 1.0
C6 E:0G22 3.5 31.2 1.0
C6 E:0G17 3.5 30.2 1.0
C6 E:0G26 3.5 27.8 1.0
C6 E:0G25 3.6 38.5 1.0
N1 E:0G27 3.8 27.3 1.0
N1 E:0G32 3.8 25.6 1.0
N1 E:0G19 3.8 34.9 1.0
N1 E:0G22 3.9 32.5 1.0
N1 E:0G26 3.9 26.9 1.0
N1 E:0G18 3.9 29.6 1.0
N1 E:0G17 3.9 29.8 1.0
N1 E:0G25 4.0 36.1 1.0
N1 E:0A16 4.4 41.1 1.0
C2 E:0A16 4.6 40.6 1.0
C5 E:0G27 4.6 30.0 1.0
C5 E:0G19 4.7 33.8 1.0
C5 E:0G32 4.7 27.4 1.0
C6 E:0A16 4.7 40.6 1.0
C5 E:0G17 4.7 30.2 1.0
C5 E:0G18 4.7 28.4 1.0
C5 E:0G22 4.7 33.0 1.0
C5 E:0G26 4.8 29.5 1.0
C5 E:0G25 4.8 35.1 1.0

Calcium binding site 6 out of 6 in 4wb2

Go back to Calcium Binding Sites List in 4wb2
Calcium binding site 6 out of 6 in the Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of the Mirror-Image L-Rna/L-Dna Aptamer Nox-D20 in Complex with Mouse C5A Complement Anaphylatoxin within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca102

b:27.8
occ:0.91
O E:HOH265 2.4 27.8 1.0
OP1 E:0C34 2.4 27.7 1.0
O E:HOH261 2.4 27.4 1.0
O E:HOH243 2.4 25.4 1.0
O E:HOH258 2.5 33.6 1.0
O E:HOH246 2.6 26.4 1.0
O E:HOH236 2.6 28.9 1.0
P E:0C34 3.8 31.0 1.0
OP2 E:0A33 4.0 27.0 1.0
O E:HOH253 4.1 29.7 1.0
C5 E:0C34 4.3 26.4 1.0
O E:HOH224 4.3 20.0 1.0
O5' E:0C34 4.4 34.0 1.0
O6 E:0G6 4.4 23.8 1.0
O E:HOH248 4.4 36.2 1.0
N4 E:0C36 4.5 29.2 1.0
O E:HOH297 4.5 39.3 1.0
OP2 E:0C34 4.6 33.5 1.0
N7 E:0G35 4.7 25.2 1.0
OP1 E:0A33 4.7 27.6 1.0
C6 E:0C34 4.7 27.5 1.0
P E:0A33 4.9 27.6 1.0
O E:HOH230 4.9 21.2 1.0
OP1 E:0A4 4.9 26.4 1.0
O3' E:0A33 5.0 28.4 1.0
O6 E:0G35 5.0 26.3 1.0
O E:HOH270 5.0 39.1 1.0

Reference:

L.Yatime, C.Maasch, K.Hoehlig, S.Klussmann, G.R.Andersen, A.Vater. Structural Basis For the Targeting of Complement Anaphylatoxin C5A Using A Mixed L-Rna/L-Dna Aptamer. Nat Commun V. 6 6481 2015.
ISSN: ESSN 2041-1723
PubMed: 25901944
DOI: 10.1038/NCOMMS7481
Page generated: Sun Jul 14 14:03:33 2024

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