Calcium in PDB 1xk4: Crystal Structure of Human Calprotectin(S100A8/S100A9)
Protein crystallography data
The structure of Crystal Structure of Human Calprotectin(S100A8/S100A9), PDB code: 1xk4
was solved by
I.P.Korndoerfer,
F.Brueckner,
A.Skerra,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
30.00 /
1.80
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
48.509,
78.697,
177.411,
90.00,
94.94,
90.00
|
|
R / Rfree (%)
|
15.8 /
20.5
|
Other elements in 1xk4:
The structure of Crystal Structure of Human Calprotectin(S100A8/S100A9) also contains other interesting chemical elements:
Calcium Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
20;
Page 3, Binding sites: 21 -
24;
Binding sites:
The binding sites of Calcium atom in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
(pdb code 1xk4). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 24 binding sites of Calcium where determined in the
Crystal Structure of Human Calprotectin(S100A8/S100A9), PDB code: 1xk4:
Jump to Calcium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Calcium binding site 1 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 1 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 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 Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca1501
b:16.2
occ:1.00
|
O
|
A:ALA65
|
2.3
|
15.7
|
1.0
|
|
OD1
|
A:ASP59
|
2.4
|
16.1
|
1.0
|
|
OD1
|
A:ASN61
|
2.4
|
19.2
|
1.0
|
|
OD1
|
A:ASP63
|
2.4
|
14.3
|
1.0
|
|
O
|
A:HOH2076
|
2.4
|
19.8
|
1.0
|
|
OE1
|
A:GLU70
|
2.5
|
15.9
|
1.0
|
|
OE2
|
A:GLU70
|
2.5
|
16.0
|
1.0
|
|
CD
|
A:GLU70
|
2.9
|
15.3
|
1.0
|
|
CG
|
A:ASP63
|
3.4
|
19.2
|
1.0
|
|
C
|
A:ALA65
|
3.5
|
15.8
|
1.0
|
|
CG
|
A:ASP59
|
3.5
|
16.2
|
1.0
|
|
CG
|
A:ASN61
|
3.5
|
15.6
|
1.0
|
|
OD2
|
A:ASP63
|
3.8
|
19.8
|
1.0
|
|
ND2
|
A:ASN61
|
4.0
|
18.2
|
1.0
|
|
CA
|
A:ASP59
|
4.1
|
17.1
|
1.0
|
|
N
|
A:ALA65
|
4.3
|
17.1
|
1.0
|
|
CB
|
A:ASP59
|
4.3
|
16.3
|
1.0
|
|
OD2
|
A:ASP59
|
4.3
|
17.6
|
1.0
|
|
N
|
A:ASP63
|
4.3
|
16.4
|
1.0
|
|
N
|
A:ASN61
|
4.4
|
15.0
|
1.0
|
|
N
|
A:VAL66
|
4.4
|
15.7
|
1.0
|
|
CA
|
A:ALA65
|
4.4
|
18.5
|
1.0
|
|
CG
|
A:GLU70
|
4.4
|
17.0
|
1.0
|
|
CA
|
A:VAL66
|
4.4
|
16.3
|
1.0
|
|
C
|
A:ASP59
|
4.4
|
14.0
|
1.0
|
|
N
|
A:ILE60
|
4.5
|
15.0
|
1.0
|
|
N
|
A:ASN67
|
4.6
|
14.5
|
1.0
|
|
CB
|
A:ASP63
|
4.6
|
17.9
|
1.0
|
|
CB
|
A:ASN61
|
4.7
|
15.7
|
1.0
|
|
N
|
A:THR62
|
4.8
|
18.1
|
1.0
|
|
CB
|
A:ALA65
|
4.8
|
18.7
|
1.0
|
|
CA
|
A:ASP63
|
4.9
|
16.0
|
1.0
|
|
CA
|
A:ASN61
|
4.9
|
15.4
|
1.0
|
|
C
|
A:VAL66
|
5.0
|
14.6
|
1.0
|
|
N
|
A:GLY64
|
5.0
|
15.3
|
1.0
|
|
C
|
A:ASN61
|
5.0
|
18.5
|
1.0
|
|
Calcium binding site 2 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 2 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 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 Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca1502
b:22.2
occ:0.70
|
O
|
A:ALA28
|
2.3
|
15.0
|
1.0
|
|
O
|
A:SER20
|
2.3
|
14.5
|
1.0
|
|
O
|
A:ASN25
|
2.3
|
15.3
|
1.0
|
|
O
|
A:LYS23
|
2.4
|
14.5
|
1.0
|
|
O
|
A:HOH2087
|
2.5
|
16.8
|
1.0
|
|
C
|
A:SER20
|
3.2
|
16.3
|
1.0
|
|
C
|
A:ASN25
|
3.4
|
17.2
|
1.0
|
|
C
|
A:ALA28
|
3.4
|
17.9
|
1.0
|
|
C
|
A:LYS23
|
3.6
|
16.5
|
1.0
|
|
CE2
|
A:TYR30
|
3.7
|
19.8
|
1.0
|
|
CA
|
A:SER20
|
3.7
|
15.4
|
1.0
|
|
N
|
A:LYS23
|
4.1
|
16.2
|
1.0
|
|
N
|
A:ALA28
|
4.1
|
16.5
|
1.0
|
|
N
|
A:ASN25
|
4.1
|
16.6
|
1.0
|
|
CA
|
A:ALA28
|
4.1
|
15.4
|
1.0
|
|
CD2
|
A:TYR30
|
4.2
|
19.6
|
1.0
|
|
CA
|
A:PHE26
|
4.2
|
17.4
|
1.0
|
|
N
|
A:PHE26
|
4.2
|
16.6
|
1.0
|
|
C
|
A:GLY24
|
4.3
|
17.8
|
1.0
|
|
CB
|
A:ALA28
|
4.3
|
16.6
|
1.0
|
|
N
|
A:LEU21
|
4.3
|
16.7
|
1.0
|
|
CA
|
A:ASN25
|
4.4
|
17.1
|
1.0
|
|
CB
|
A:SER20
|
4.4
|
16.2
|
1.0
|
|
CA
|
A:LYS23
|
4.4
|
15.5
|
1.0
|
|
O
|
A:TYR19
|
4.5
|
17.5
|
1.0
|
|
N
|
A:VAL29
|
4.5
|
14.5
|
1.0
|
|
CZ
|
A:TYR30
|
4.5
|
20.8
|
1.0
|
|
O
|
A:GLY24
|
4.5
|
19.5
|
1.0
|
|
C
|
A:PHE26
|
4.6
|
20.8
|
1.0
|
|
OD2
|
A:ASP33
|
4.6
|
22.0
|
1.0
|
|
N
|
A:GLY24
|
4.6
|
16.1
|
1.0
|
|
OH
|
A:TYR30
|
4.7
|
18.9
|
1.0
|
|
N
|
A:ILE22
|
4.7
|
17.8
|
1.0
|
|
CA
|
A:GLY24
|
4.7
|
18.4
|
1.0
|
|
CA
|
A:LEU21
|
4.8
|
18.8
|
1.0
|
|
CA
|
A:VAL29
|
4.8
|
15.7
|
1.0
|
|
CD1
|
A:PHE26
|
4.9
|
17.3
|
1.0
|
|
C
|
A:LEU21
|
4.9
|
17.9
|
1.0
|
|
N
|
A:SER20
|
4.9
|
15.7
|
1.0
|
|
N
|
A:HIS27
|
5.0
|
18.8
|
1.0
|
|
Calcium binding site 3 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 3 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 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 Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca2501
b:15.7
occ:1.00
|
OD1
|
B:ASP59
|
2.2
|
14.6
|
1.0
|
|
OD1
|
B:ASN61
|
2.4
|
19.9
|
1.0
|
|
O
|
B:HOH2565
|
2.4
|
19.8
|
1.0
|
|
OE1
|
B:GLU70
|
2.4
|
19.1
|
1.0
|
|
O
|
B:ALA65
|
2.5
|
18.0
|
1.0
|
|
OE2
|
B:GLU70
|
2.5
|
15.4
|
1.0
|
|
OD1
|
B:ASP63
|
2.5
|
16.6
|
1.0
|
|
CD
|
B:GLU70
|
2.8
|
16.8
|
1.0
|
|
CG
|
B:ASP59
|
3.4
|
15.2
|
1.0
|
|
CG
|
B:ASP63
|
3.4
|
18.7
|
1.0
|
|
CG
|
B:ASN61
|
3.5
|
16.6
|
1.0
|
|
C
|
B:ALA65
|
3.6
|
17.7
|
1.0
|
|
OD2
|
B:ASP63
|
3.8
|
21.2
|
1.0
|
|
CA
|
B:ASP59
|
4.0
|
16.6
|
1.0
|
|
ND2
|
B:ASN61
|
4.1
|
13.8
|
1.0
|
|
CB
|
B:ASP59
|
4.2
|
15.0
|
1.0
|
|
OD2
|
B:ASP59
|
4.2
|
17.8
|
1.0
|
|
N
|
B:ALA65
|
4.3
|
18.2
|
1.0
|
|
N
|
B:ASN61
|
4.3
|
15.1
|
1.0
|
|
C
|
B:ASP59
|
4.3
|
16.2
|
1.0
|
|
CG
|
B:GLU70
|
4.3
|
15.0
|
1.0
|
|
CA
|
B:VAL66
|
4.4
|
16.4
|
1.0
|
|
N
|
B:ILE60
|
4.4
|
14.4
|
1.0
|
|
N
|
B:VAL66
|
4.4
|
15.0
|
1.0
|
|
N
|
B:ASP63
|
4.4
|
18.7
|
1.0
|
|
CA
|
B:ALA65
|
4.5
|
18.3
|
1.0
|
|
N
|
B:ASN67
|
4.5
|
15.2
|
1.0
|
|
CB
|
B:ASP63
|
4.7
|
17.4
|
1.0
|
|
CB
|
B:ASN61
|
4.7
|
13.3
|
1.0
|
|
CE
|
C:MET81
|
4.8
|
25.5
|
1.0
|
|
N
|
B:THR62
|
4.8
|
16.9
|
1.0
|
|
CB
|
B:ALA65
|
4.8
|
19.7
|
1.0
|
|
CA
|
B:ASN61
|
4.9
|
15.3
|
1.0
|
|
C
|
B:VAL66
|
4.9
|
16.0
|
1.0
|
|
CA
|
B:ASP63
|
5.0
|
16.7
|
1.0
|
|
Calcium binding site 4 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 4 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 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 Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca2502
b:24.2
occ:0.70
|
O
|
B:SER20
|
2.2
|
20.0
|
1.0
|
|
O
|
B:ASN25
|
2.3
|
16.1
|
1.0
|
|
O
|
B:LYS23
|
2.3
|
17.3
|
1.0
|
|
O
|
B:ALA28
|
2.4
|
16.3
|
1.0
|
|
O
|
B:HOH2580
|
2.5
|
17.9
|
1.0
|
|
C
|
B:SER20
|
3.2
|
19.5
|
1.0
|
|
C
|
B:ASN25
|
3.4
|
18.2
|
1.0
|
|
C
|
B:ALA28
|
3.5
|
16.4
|
1.0
|
|
C
|
B:LYS23
|
3.5
|
19.8
|
1.0
|
|
CE2
|
B:TYR30
|
3.6
|
17.3
|
1.0
|
|
CA
|
B:SER20
|
3.7
|
18.1
|
1.0
|
|
CA
|
B:PHE26
|
4.0
|
22.4
|
1.0
|
|
N
|
B:LYS23
|
4.0
|
17.0
|
1.0
|
|
N
|
B:ALA28
|
4.0
|
18.8
|
1.0
|
|
CD2
|
B:TYR30
|
4.1
|
16.3
|
1.0
|
|
N
|
B:PHE26
|
4.1
|
19.7
|
1.0
|
|
N
|
B:ASN25
|
4.1
|
17.0
|
1.0
|
|
C
|
B:GLY24
|
4.2
|
20.3
|
1.0
|
|
CA
|
B:ALA28
|
4.2
|
16.9
|
1.0
|
|
CB
|
B:SER20
|
4.3
|
19.6
|
1.0
|
|
N
|
B:LEU21
|
4.3
|
20.9
|
1.0
|
|
CD1
|
B:PHE26
|
4.4
|
30.4
|
1.0
|
|
CA
|
B:ASN25
|
4.4
|
18.2
|
1.0
|
|
CA
|
B:LYS23
|
4.4
|
19.5
|
1.0
|
|
C
|
B:PHE26
|
4.5
|
23.1
|
1.0
|
|
OD2
|
B:ASP33
|
4.5
|
22.4
|
1.0
|
|
CZ
|
B:TYR30
|
4.5
|
17.6
|
1.0
|
|
N
|
B:GLY24
|
4.5
|
17.7
|
1.0
|
|
O
|
B:TYR19
|
4.5
|
16.5
|
1.0
|
|
CB
|
B:ALA28
|
4.5
|
18.3
|
1.0
|
|
O
|
B:GLY24
|
4.5
|
18.6
|
1.0
|
|
N
|
B:VAL29
|
4.6
|
16.7
|
1.0
|
|
CA
|
B:GLY24
|
4.6
|
18.6
|
1.0
|
|
OH
|
B:TYR30
|
4.7
|
17.8
|
1.0
|
|
N
|
B:ILE22
|
4.7
|
21.1
|
1.0
|
|
CA
|
B:LEU21
|
4.8
|
23.4
|
1.0
|
|
CA
|
B:VAL29
|
4.8
|
17.5
|
1.0
|
|
C
|
B:LEU21
|
4.8
|
21.2
|
1.0
|
|
N
|
B:HIS27
|
4.9
|
21.5
|
1.0
|
|
O
|
B:PHE26
|
4.9
|
23.6
|
1.0
|
|
N
|
B:SER20
|
4.9
|
19.3
|
1.0
|
|
CG
|
B:LYS23
|
5.0
|
20.4
|
1.0
|
|
Calcium binding site 5 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 5 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 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 Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca3501
b:19.2
occ:1.00
|
O
|
C:HOH3615
|
2.3
|
29.9
|
1.0
|
|
OD1
|
C:ASP67
|
2.3
|
18.3
|
1.0
|
|
O
|
C:GLN73
|
2.3
|
20.8
|
1.0
|
|
OD1
|
C:ASN69
|
2.3
|
22.9
|
1.0
|
|
OE1
|
C:GLU78
|
2.4
|
17.8
|
1.0
|
|
OD1
|
C:ASP71
|
2.5
|
22.0
|
1.0
|
|
OE2
|
C:GLU78
|
2.6
|
19.1
|
1.0
|
|
CD
|
C:GLU78
|
2.8
|
17.7
|
1.0
|
|
CG
|
C:ASP71
|
3.4
|
25.4
|
1.0
|
|
CG
|
C:ASN69
|
3.4
|
23.9
|
1.0
|
|
CG
|
C:ASP67
|
3.5
|
20.8
|
1.0
|
|
C
|
C:GLN73
|
3.5
|
21.8
|
1.0
|
|
OD2
|
C:ASP71
|
3.7
|
26.0
|
1.0
|
|
ND2
|
C:ASN69
|
4.0
|
24.1
|
1.0
|
|
CA
|
C:ASP67
|
4.2
|
21.0
|
1.0
|
|
N
|
C:ASP71
|
4.2
|
23.0
|
1.0
|
|
OD2
|
C:ASP67
|
4.2
|
23.4
|
1.0
|
|
N
|
C:GLN73
|
4.3
|
23.8
|
1.0
|
|
CA
|
C:LEU74
|
4.3
|
20.3
|
1.0
|
|
CB
|
C:ASP67
|
4.3
|
19.4
|
1.0
|
|
N
|
C:LEU74
|
4.4
|
19.1
|
1.0
|
|
CG
|
C:GLU78
|
4.4
|
16.9
|
1.0
|
|
N
|
C:ASN69
|
4.4
|
21.4
|
1.0
|
|
CA
|
C:GLN73
|
4.4
|
22.6
|
1.0
|
|
N
|
C:SER75
|
4.5
|
17.9
|
1.0
|
|
C
|
C:ASP67
|
4.5
|
21.0
|
1.0
|
|
CB
|
C:ASP71
|
4.6
|
24.4
|
1.0
|
|
CB
|
C:GLN73
|
4.6
|
24.9
|
1.0
|
|
N
|
C:THR68
|
4.6
|
20.8
|
1.0
|
|
CB
|
C:ASN69
|
4.6
|
22.4
|
1.0
|
|
N
|
C:ALA70
|
4.7
|
22.1
|
1.0
|
|
CA
|
C:ASP71
|
4.7
|
23.5
|
1.0
|
|
O
|
B:HOH2579
|
4.8
|
20.1
|
1.0
|
|
CA
|
C:ASN69
|
4.8
|
23.0
|
1.0
|
|
C
|
C:ASN69
|
4.8
|
22.8
|
1.0
|
|
C
|
C:LEU74
|
4.9
|
19.0
|
1.0
|
|
N
|
C:LYS72
|
5.0
|
22.4
|
1.0
|
|
CD2
|
C:LEU74
|
5.0
|
21.4
|
1.0
|
|
Calcium binding site 6 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 6 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 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 Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca3502
b:22.1
occ:0.70
|
O
|
C:SER23
|
2.3
|
19.1
|
1.0
|
|
O
|
C:HIS28
|
2.3
|
19.4
|
1.0
|
|
O
|
C:THR31
|
2.4
|
17.8
|
1.0
|
|
O
|
C:HOH3614
|
2.5
|
22.5
|
1.0
|
|
O
|
C:LEU26
|
2.5
|
20.8
|
1.0
|
|
OE1
|
C:GLU36
|
2.5
|
19.0
|
1.0
|
|
C
|
C:SER23
|
3.3
|
19.6
|
1.0
|
|
CD
|
C:GLU36
|
3.3
|
21.7
|
1.0
|
|
OE2
|
C:GLU36
|
3.4
|
20.8
|
1.0
|
|
C
|
C:HIS28
|
3.5
|
20.6
|
1.0
|
|
C
|
C:THR31
|
3.6
|
20.2
|
1.0
|
|
CA
|
C:SER23
|
3.7
|
18.9
|
1.0
|
|
C
|
C:LEU26
|
3.7
|
23.2
|
1.0
|
|
N
|
C:HIS28
|
4.0
|
22.7
|
1.0
|
|
C
|
C:GLY27
|
4.1
|
22.3
|
1.0
|
|
N
|
C:ASN33
|
4.2
|
19.8
|
1.0
|
|
N
|
C:THR31
|
4.3
|
20.4
|
1.0
|
|
OG1
|
C:THR31
|
4.3
|
20.8
|
1.0
|
|
CB
|
C:SER23
|
4.3
|
18.9
|
1.0
|
|
CA
|
C:HIS28
|
4.3
|
23.3
|
1.0
|
|
CA
|
C:LEU32
|
4.4
|
18.4
|
1.0
|
|
N
|
C:PRO29
|
4.4
|
21.1
|
1.0
|
|
N
|
C:LEU32
|
4.4
|
17.8
|
1.0
|
|
CA
|
C:GLY27
|
4.4
|
23.5
|
1.0
|
|
CA
|
C:PRO29
|
4.4
|
21.5
|
1.0
|
|
N
|
C:LEU26
|
4.5
|
20.1
|
1.0
|
|
CA
|
C:THR31
|
4.5
|
19.6
|
1.0
|
|
N
|
C:VAL24
|
4.5
|
19.6
|
1.0
|
|
N
|
C:GLY27
|
4.6
|
22.6
|
1.0
|
|
O
|
C:GLY27
|
4.6
|
24.8
|
1.0
|
|
C
|
C:PRO29
|
4.6
|
23.6
|
1.0
|
|
O
|
C:TYR22
|
4.6
|
20.5
|
1.0
|
|
ND2
|
C:ASN33
|
4.7
|
23.1
|
1.0
|
|
CA
|
C:LEU26
|
4.7
|
23.1
|
1.0
|
|
C
|
C:LEU32
|
4.7
|
19.7
|
1.0
|
|
CG
|
C:GLU36
|
4.8
|
20.5
|
1.0
|
|
O
|
C:HOH3562
|
4.8
|
33.2
|
1.0
|
|
CG
|
C:ASN33
|
4.8
|
21.8
|
1.0
|
|
O
|
C:PRO29
|
4.9
|
22.2
|
1.0
|
|
N
|
C:SER23
|
4.9
|
19.4
|
1.0
|
|
CB
|
C:HIS28
|
5.0
|
25.8
|
1.0
|
|
Calcium binding site 7 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 7 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 7 of Crystal Structure of Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ca4501
b:18.9
occ:1.00
|
OD1
|
D:ASN69
|
2.3
|
22.6
|
1.0
|
|
O
|
D:HOH4579
|
2.3
|
25.4
|
1.0
|
|
O
|
D:GLN73
|
2.4
|
23.5
|
1.0
|
|
OD1
|
D:ASP67
|
2.4
|
19.8
|
1.0
|
|
OD1
|
D:ASP71
|
2.4
|
21.3
|
1.0
|
|
OE2
|
D:GLU78
|
2.5
|
19.4
|
1.0
|
|
OE1
|
D:GLU78
|
2.5
|
20.4
|
1.0
|
|
CD
|
D:GLU78
|
2.8
|
20.1
|
1.0
|
|
CG
|
D:ASP71
|
3.3
|
24.4
|
1.0
|
|
CG
|
D:ASN69
|
3.4
|
20.3
|
1.0
|
|
CG
|
D:ASP67
|
3.5
|
22.2
|
1.0
|
|
C
|
D:GLN73
|
3.6
|
21.4
|
1.0
|
|
OD2
|
D:ASP71
|
3.6
|
25.4
|
1.0
|
|
ND2
|
D:ASN69
|
4.0
|
22.6
|
1.0
|
|
OD2
|
D:ASP67
|
4.2
|
22.9
|
1.0
|
|
N
|
D:ASP71
|
4.2
|
23.1
|
1.0
|
|
CA
|
D:ASP67
|
4.3
|
20.2
|
1.0
|
|
CB
|
D:ASP67
|
4.3
|
18.8
|
1.0
|
|
N
|
D:GLN73
|
4.3
|
22.9
|
1.0
|
|
N
|
D:ASN69
|
4.4
|
21.2
|
1.0
|
|
CG
|
D:GLU78
|
4.4
|
17.9
|
1.0
|
|
CA
|
D:LEU74
|
4.4
|
19.9
|
1.0
|
|
O
|
D:HOH4586
|
4.4
|
21.6
|
1.0
|
|
N
|
D:LEU74
|
4.4
|
19.2
|
1.0
|
|
N
|
D:SER75
|
4.4
|
19.0
|
1.0
|
|
CG
|
D:GLN73
|
4.5
|
25.1
|
1.0
|
|
C
|
D:ASP67
|
4.5
|
19.9
|
1.0
|
|
CA
|
D:GLN73
|
4.5
|
21.3
|
1.0
|
|
CB
|
D:ASP71
|
4.6
|
23.4
|
1.0
|
|
N
|
D:ALA70
|
4.6
|
22.3
|
1.0
|
|
CB
|
D:ASN69
|
4.6
|
22.4
|
1.0
|
|
N
|
D:THR68
|
4.7
|
20.1
|
1.0
|
|
CA
|
D:ASP71
|
4.8
|
22.5
|
1.0
|
|
CA
|
D:ASN69
|
4.8
|
21.2
|
1.0
|
|
C
|
D:ASN69
|
4.8
|
22.8
|
1.0
|
|
C
|
D:LEU74
|
4.9
|
20.5
|
1.0
|
|
N
|
D:LYS72
|
5.0
|
21.7
|
1.0
|
|
C
|
D:ASP71
|
5.0
|
22.5
|
1.0
|
|
Calcium binding site 8 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 8 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 8 of Crystal Structure of Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ca4502
b:21.3
occ:0.70
|
O
|
D:HIS28
|
2.3
|
19.9
|
1.0
|
|
O
|
D:THR31
|
2.3
|
16.6
|
1.0
|
|
O
|
D:SER23
|
2.4
|
19.0
|
1.0
|
|
O
|
D:HOH4568
|
2.4
|
21.5
|
1.0
|
|
O
|
D:LEU26
|
2.5
|
20.2
|
1.0
|
|
OE1
|
D:GLU36
|
2.8
|
19.8
|
1.0
|
|
C
|
D:SER23
|
3.4
|
20.8
|
1.0
|
|
C
|
D:HIS28
|
3.4
|
22.7
|
1.0
|
|
C
|
D:THR31
|
3.5
|
19.9
|
1.0
|
|
CD
|
D:GLU36
|
3.6
|
20.1
|
1.0
|
|
OE2
|
D:GLU36
|
3.6
|
20.6
|
1.0
|
|
C
|
D:LEU26
|
3.7
|
22.2
|
1.0
|
|
CA
|
D:SER23
|
3.8
|
19.9
|
1.0
|
|
N
|
D:HIS28
|
3.9
|
22.2
|
1.0
|
|
C
|
D:GLY27
|
4.0
|
21.9
|
1.0
|
|
CA
|
D:HIS28
|
4.2
|
23.9
|
1.0
|
|
N
|
D:THR31
|
4.2
|
20.0
|
1.0
|
|
OG1
|
D:THR31
|
4.3
|
22.4
|
1.0
|
|
CA
|
D:GLY27
|
4.3
|
22.6
|
1.0
|
|
CB
|
D:SER23
|
4.3
|
22.4
|
1.0
|
|
O
|
D:GLY27
|
4.3
|
23.2
|
1.0
|
|
N
|
D:PRO29
|
4.4
|
22.5
|
1.0
|
|
N
|
D:GLY27
|
4.4
|
20.4
|
1.0
|
|
N
|
D:LEU32
|
4.4
|
19.9
|
1.0
|
|
N
|
D:ASN33
|
4.4
|
19.0
|
1.0
|
|
CA
|
D:THR31
|
4.4
|
20.4
|
1.0
|
|
CA
|
D:PRO29
|
4.5
|
21.4
|
1.0
|
|
CA
|
D:LEU32
|
4.5
|
19.5
|
1.0
|
|
N
|
D:VAL24
|
4.6
|
18.0
|
1.0
|
|
N
|
D:LEU26
|
4.6
|
21.6
|
1.0
|
|
C
|
D:PRO29
|
4.6
|
22.2
|
1.0
|
|
CA
|
D:LEU26
|
4.8
|
21.7
|
1.0
|
|
C
|
D:LEU32
|
4.8
|
22.1
|
1.0
|
|
O
|
D:TYR22
|
4.8
|
21.3
|
1.0
|
|
CB
|
D:HIS28
|
4.8
|
27.7
|
1.0
|
|
O
|
D:PRO29
|
4.9
|
22.5
|
1.0
|
|
CB
|
D:THR31
|
5.0
|
20.2
|
1.0
|
|
Calcium binding site 9 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 9 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 9 of Crystal Structure of Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca1511
b:15.9
occ:1.00
|
O
|
E:HOH1605
|
2.1
|
19.6
|
1.0
|
|
OD1
|
E:ASP59
|
2.3
|
14.6
|
1.0
|
|
O
|
E:ALA65
|
2.4
|
18.2
|
1.0
|
|
OD1
|
E:ASN61
|
2.4
|
19.1
|
1.0
|
|
OE1
|
E:GLU70
|
2.4
|
16.4
|
1.0
|
|
OD1
|
E:ASP63
|
2.5
|
17.5
|
1.0
|
|
OE2
|
E:GLU70
|
2.5
|
18.1
|
1.0
|
|
CD
|
E:GLU70
|
2.8
|
15.2
|
1.0
|
|
CG
|
E:ASP59
|
3.4
|
19.8
|
1.0
|
|
CG
|
E:ASP63
|
3.5
|
20.1
|
1.0
|
|
CG
|
E:ASN61
|
3.5
|
17.2
|
1.0
|
|
C
|
E:ALA65
|
3.6
|
17.6
|
1.0
|
|
OD2
|
E:ASP63
|
3.8
|
23.6
|
1.0
|
|
CA
|
E:ASP59
|
4.0
|
18.1
|
1.0
|
|
ND2
|
E:ASN61
|
4.1
|
16.8
|
1.0
|
|
CB
|
E:ASP59
|
4.2
|
17.7
|
1.0
|
|
OD2
|
E:ASP59
|
4.2
|
20.8
|
1.0
|
|
N
|
E:ALA65
|
4.3
|
17.7
|
1.0
|
|
N
|
E:ASN61
|
4.3
|
17.6
|
1.0
|
|
C
|
E:ASP59
|
4.3
|
19.6
|
1.0
|
|
CG
|
E:GLU70
|
4.4
|
14.1
|
1.0
|
|
N
|
E:ILE60
|
4.4
|
16.4
|
1.0
|
|
CA
|
E:VAL66
|
4.4
|
19.4
|
1.0
|
|
N
|
E:VAL66
|
4.4
|
18.8
|
1.0
|
|
N
|
E:ASP63
|
4.4
|
20.9
|
1.0
|
|
CA
|
E:ALA65
|
4.5
|
20.2
|
1.0
|
|
N
|
E:ASN67
|
4.6
|
15.8
|
1.0
|
|
CB
|
E:ASP63
|
4.6
|
17.6
|
1.0
|
|
CB
|
E:ASN61
|
4.8
|
15.1
|
1.0
|
|
CB
|
E:ALA65
|
4.8
|
20.5
|
1.0
|
|
N
|
E:THR62
|
4.8
|
18.3
|
1.0
|
|
CA
|
E:ASN61
|
4.9
|
15.4
|
1.0
|
|
N
|
E:GLY64
|
4.9
|
20.2
|
1.0
|
|
CA
|
E:ASP63
|
4.9
|
19.4
|
1.0
|
|
C
|
E:VAL66
|
5.0
|
17.9
|
1.0
|
|
Calcium binding site 10 out
of 24 in 1xk4
Go back to
Calcium Binding Sites List in 1xk4
Calcium binding site 10 out
of 24 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 10 of Crystal Structure of Human Calprotectin(S100A8/S100A9) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca1512
b:23.3
occ:0.70
|
O
|
E:SER20
|
2.2
|
20.1
|
1.0
|
|
O
|
E:ALA28
|
2.3
|
16.8
|
1.0
|
|
O
|
E:HOH1604
|
2.4
|
16.6
|
1.0
|
|
O
|
E:LYS23
|
2.4
|
17.7
|
1.0
|
|
O
|
E:ASN25
|
2.4
|
18.2
|
1.0
|
|
C
|
E:SER20
|
3.2
|
20.1
|
1.0
|
|
C
|
E:ASN25
|
3.4
|
18.6
|
1.0
|
|
C
|
E:ALA28
|
3.5
|
17.9
|
1.0
|
|
C
|
E:LYS23
|
3.6
|
23.6
|
1.0
|
|
CE2
|
E:TYR30
|
3.6
|
19.3
|
1.0
|
|
CA
|
E:SER20
|
3.7
|
20.8
|
1.0
|
|
N
|
E:LYS23
|
4.0
|
19.7
|
1.0
|
|
CA
|
E:PHE26
|
4.0
|
22.8
|
1.0
|
|
N
|
E:ALA28
|
4.1
|
18.4
|
1.0
|
|
CD2
|
E:TYR30
|
4.1
|
17.1
|
1.0
|
|
N
|
E:PHE26
|
4.1
|
20.3
|
1.0
|
|
N
|
E:ASN25
|
4.2
|
18.7
|
1.0
|
|
CA
|
E:ALA28
|
4.2
|
19.4
|
1.0
|
|
C
|
E:GLY24
|
4.3
|
20.4
|
1.0
|
|
N
|
E:LEU21
|
4.3
|
21.1
|
1.0
|
|
OD2
|
E:ASP33
|
4.3
|
23.6
|
1.0
|
|
CA
|
E:LYS23
|
4.4
|
20.3
|
1.0
|
|
CB
|
E:SER20
|
4.4
|
19.4
|
1.0
|
|
CA
|
E:ASN25
|
4.4
|
19.4
|
1.0
|
|
O
|
E:TYR19
|
4.5
|
18.5
|
1.0
|
|
CB
|
E:ALA28
|
4.5
|
17.1
|
1.0
|
|
O
|
E:GLY24
|
4.5
|
20.9
|
1.0
|
|
C
|
E:PHE26
|
4.5
|
25.0
|
1.0
|
|
CD1
|
E:PHE26
|
4.5
|
30.4
|
1.0
|
|
N
|
E:VAL29
|
4.5
|
17.4
|
1.0
|
|
CZ
|
E:TYR30
|
4.6
|
20.4
|
1.0
|
|
N
|
E:ILE22
|
4.6
|
19.7
|
1.0
|
|
N
|
E:GLY24
|
4.6
|
20.1
|
1.0
|
|
CA
|
E:GLY24
|
4.7
|
20.5
|
1.0
|
|
OH
|
E:TYR30
|
4.7
|
19.9
|
1.0
|
|
CA
|
E:LEU21
|
4.7
|
21.2
|
1.0
|
|
CA
|
E:VAL29
|
4.8
|
19.9
|
1.0
|
|
C
|
E:LEU21
|
4.8
|
21.6
|
1.0
|
|
N
|
E:HIS27
|
4.9
|
24.1
|
1.0
|
|
N
|
E:SER20
|
5.0
|
18.1
|
1.0
|
|
Reference:
I.P.Korndoerfer,
F.Brueckner,
A.Skerra.
The Crystal Structure of the Human (S100A8/S100A9)2 Heterotetramer, Calprotectin, Illustrates How Conformational Changes of Interacting Alpha-Helices Can Determine Specific Association of Two Ef-Hand Proteins J.Mol.Biol. V. 370 887 2007.
ISSN: ISSN 0022-2836
PubMed: 17553524
DOI: 10.1016/J.JMB.2007.04.065
Page generated: Sat Dec 12 03:27:20 2020
|
