Calcium in PDB 7psq: Crystal Structure of S100A4 Labeled with NU074381B.
Protein crystallography data
The structure of Crystal Structure of S100A4 Labeled with NU074381B., PDB code: 7psq
was solved by
C.Giroud,
T.Szommer,
C.Coxon,
O.Monteiro,
T.Christott,
J.Bennett,
K.Aitmakhanova,
B.Raux,
J.Newman,
J.Elkins,
T.Krojer,
G.Arruda Bezerra,
L.Koekemoer,
C.Bountra,
F.Von Delft,
P.Brennan,
O.Fedorov,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
64.91 /
1.91
|
|
Space group
|
P 2 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
64.913,
70.404,
107.64,
90,
90,
90
|
|
R / Rfree (%)
|
20.5 /
23.7
|
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of S100A4 Labeled with NU074381B.
(pdb code 7psq). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 9 binding sites of Calcium where determined in the
Crystal Structure of S100A4 Labeled with NU074381B., PDB code: 7psq:
Jump to Calcium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Calcium binding site 1 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 1 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca201
b:43.2
occ:1.00
|
O
|
A:ASP25
|
2.3
|
46.3
|
1.0
|
|
O
|
A:HOH308
|
2.3
|
45.2
|
1.0
|
|
OE1
|
A:GLU33
|
2.3
|
55.4
|
1.0
|
|
O
|
A:SER20
|
2.4
|
48.2
|
1.0
|
|
O
|
A:LYS28
|
2.4
|
47.9
|
1.0
|
|
OE2
|
A:GLU33
|
2.4
|
53.2
|
1.0
|
|
O
|
A:GLU23
|
2.4
|
48.0
|
1.0
|
|
CD
|
A:GLU33
|
2.7
|
52.2
|
1.0
|
|
C
|
A:SER20
|
3.5
|
47.9
|
1.0
|
|
C
|
A:ASP25
|
3.5
|
41.6
|
1.0
|
|
C
|
A:LYS28
|
3.6
|
50.5
|
1.0
|
|
C
|
A:GLU23
|
3.6
|
52.4
|
1.0
|
|
CA
|
A:SER20
|
4.0
|
55.2
|
1.0
|
|
N
|
A:GLU23
|
4.1
|
50.9
|
1.0
|
|
N
|
A:ASP25
|
4.2
|
51.0
|
1.0
|
|
CG
|
A:GLU33
|
4.2
|
48.0
|
1.0
|
|
CA
|
A:ASP25
|
4.3
|
40.8
|
1.0
|
|
C
|
A:GLY24
|
4.4
|
42.9
|
1.0
|
|
N
|
A:LYS26
|
4.4
|
46.9
|
1.0
|
|
N
|
A:LYS28
|
4.4
|
58.0
|
1.0
|
|
CA
|
A:GLU23
|
4.4
|
52.0
|
1.0
|
|
N
|
A:ASN30
|
4.4
|
51.9
|
1.0
|
|
CA
|
A:LYS26
|
4.4
|
57.5
|
1.0
|
|
CA
|
A:LEU29
|
4.5
|
49.8
|
1.0
|
|
N
|
A:LEU29
|
4.5
|
45.2
|
1.0
|
|
OE1
|
A:GLU69
|
4.5
|
70.6
|
1.0
|
|
N
|
A:GLY21
|
4.5
|
49.2
|
1.0
|
|
CB
|
A:SER20
|
4.6
|
44.7
|
1.0
|
|
CA
|
A:LYS28
|
4.6
|
53.6
|
1.0
|
|
N
|
A:GLY24
|
4.7
|
48.8
|
1.0
|
|
C
|
A:LYS26
|
4.7
|
48.4
|
1.0
|
|
O
|
A:GLY24
|
4.7
|
49.6
|
1.0
|
|
CB
|
A:ASP25
|
4.7
|
50.7
|
1.0
|
|
CA
|
A:GLY24
|
4.8
|
52.9
|
1.0
|
|
N
|
A:LYS22
|
4.8
|
47.8
|
1.0
|
|
CB
|
A:GLU23
|
4.8
|
50.0
|
1.0
|
|
C
|
A:LEU29
|
4.9
|
56.7
|
1.0
|
|
CA
|
A:GLY21
|
4.9
|
53.1
|
1.0
|
|
O
|
A:TYR19
|
4.9
|
48.7
|
1.0
|
|
O
|
A:HOH302
|
4.9
|
57.6
|
1.0
|
|
CB
|
A:GLU33
|
5.0
|
49.5
|
1.0
|
|
ND2
|
A:ASN30
|
5.0
|
52.4
|
1.0
|
|
Calcium binding site 2 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 2 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca202
b:52.6
occ:1.00
|
O
|
A:GLU69
|
2.3
|
52.1
|
1.0
|
|
OD1
|
A:ASN65
|
2.3
|
60.5
|
1.0
|
|
OE1
|
A:GLU74
|
2.4
|
50.2
|
1.0
|
|
O
|
A:HOH304
|
2.4
|
50.3
|
1.0
|
|
OD1
|
A:ASP63
|
2.4
|
61.1
|
1.0
|
|
OD1
|
A:ASP67
|
2.4
|
67.6
|
1.0
|
|
OE2
|
A:GLU74
|
2.5
|
55.2
|
1.0
|
|
CD
|
A:GLU74
|
2.8
|
54.3
|
1.0
|
|
CG
|
A:ASP67
|
3.2
|
60.6
|
1.0
|
|
C
|
A:GLU69
|
3.4
|
58.3
|
1.0
|
|
CG
|
A:ASN65
|
3.4
|
62.0
|
1.0
|
|
OD2
|
A:ASP67
|
3.4
|
60.2
|
1.0
|
|
CG
|
A:ASP63
|
3.5
|
59.9
|
1.0
|
|
ND2
|
A:ASN65
|
3.9
|
65.0
|
1.0
|
|
CA
|
A:ASP63
|
4.0
|
51.2
|
1.0
|
|
CB
|
A:ASP63
|
4.1
|
55.5
|
1.0
|
|
OD2
|
A:ASP71
|
4.2
|
61.0
|
1.0
|
|
N
|
A:GLU69
|
4.2
|
64.9
|
1.0
|
|
N
|
A:VAL70
|
4.2
|
48.4
|
1.0
|
|
CA
|
A:VAL70
|
4.3
|
48.5
|
1.0
|
|
CG
|
A:GLU74
|
4.3
|
47.5
|
1.0
|
|
N
|
A:ASP71
|
4.3
|
43.7
|
1.0
|
|
CA
|
A:GLU69
|
4.3
|
58.4
|
1.0
|
|
C
|
A:ASP63
|
4.4
|
65.7
|
1.0
|
|
N
|
A:ASN65
|
4.4
|
65.0
|
1.0
|
|
N
|
A:SER64
|
4.4
|
67.4
|
1.0
|
|
OD2
|
A:ASP63
|
4.4
|
64.0
|
1.0
|
|
N
|
A:ASP67
|
4.4
|
67.9
|
1.0
|
|
CB
|
A:ASP67
|
4.5
|
64.6
|
1.0
|
|
CB
|
A:ASN65
|
4.6
|
63.5
|
1.0
|
|
CB
|
A:GLU69
|
4.7
|
54.5
|
1.0
|
|
CG
|
A:ASP71
|
4.7
|
57.4
|
1.0
|
|
C
|
A:VAL70
|
4.8
|
48.9
|
1.0
|
|
N
|
A:ARG66
|
4.8
|
69.5
|
1.0
|
|
CA
|
A:ASN65
|
4.9
|
61.4
|
1.0
|
|
CA
|
A:ASP67
|
4.9
|
65.0
|
1.0
|
|
C
|
A:ASN65
|
5.0
|
70.3
|
1.0
|
|
Calcium binding site 3 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 3 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca201
b:55.7
occ:1.00
|
O
|
C:ASP25
|
2.3
|
58.3
|
1.0
|
|
O
|
C:GLU23
|
2.3
|
77.2
|
1.0
|
|
OE1
|
C:GLU33
|
2.4
|
66.1
|
1.0
|
|
O
|
C:HOH304
|
2.4
|
56.0
|
1.0
|
|
O
|
C:SER20
|
2.4
|
53.1
|
1.0
|
|
O
|
C:LYS28
|
2.5
|
45.7
|
1.0
|
|
OE2
|
C:GLU33
|
2.5
|
49.4
|
1.0
|
|
CD
|
C:GLU33
|
2.8
|
53.0
|
1.0
|
|
C
|
C:ASP25
|
3.4
|
59.7
|
1.0
|
|
C
|
C:GLU23
|
3.4
|
69.4
|
1.0
|
|
C
|
C:SER20
|
3.5
|
57.2
|
1.0
|
|
C
|
C:LYS28
|
3.7
|
44.9
|
1.0
|
|
N
|
C:ASP25
|
4.0
|
63.9
|
1.0
|
|
N
|
C:GLU23
|
4.0
|
64.7
|
1.0
|
|
CA
|
C:SER20
|
4.1
|
59.2
|
1.0
|
|
CA
|
C:ASP25
|
4.2
|
63.8
|
1.0
|
|
CA
|
C:GLU23
|
4.2
|
64.9
|
1.0
|
|
C
|
C:GLY24
|
4.3
|
66.2
|
1.0
|
|
CG
|
C:GLU33
|
4.3
|
48.0
|
1.0
|
|
N
|
C:LYS26
|
4.3
|
50.5
|
1.0
|
|
N
|
C:ASN30
|
4.4
|
57.9
|
1.0
|
|
N
|
C:GLY24
|
4.4
|
69.0
|
1.0
|
|
CA
|
C:LYS26
|
4.4
|
69.5
|
1.0
|
|
N
|
C:LYS28
|
4.5
|
47.7
|
1.0
|
|
ND2
|
C:ASN30
|
4.5
|
62.7
|
1.0
|
|
OE1
|
C:GLU69
|
4.5
|
78.5
|
1.0
|
|
CA
|
C:LEU29
|
4.5
|
54.0
|
1.0
|
|
N
|
C:LEU29
|
4.6
|
43.1
|
1.0
|
|
C
|
C:LYS26
|
4.6
|
63.4
|
1.0
|
|
CA
|
C:LYS28
|
4.6
|
51.8
|
1.0
|
|
CB
|
C:GLU23
|
4.6
|
67.1
|
1.0
|
|
CA
|
C:GLY24
|
4.7
|
61.6
|
1.0
|
|
CB
|
C:ASP25
|
4.7
|
60.2
|
1.0
|
|
N
|
C:GLY21
|
4.7
|
56.4
|
1.0
|
|
N
|
C:LYS22
|
4.7
|
66.0
|
1.0
|
|
O
|
C:GLY24
|
4.7
|
64.7
|
1.0
|
|
CB
|
C:SER20
|
4.8
|
50.3
|
1.0
|
|
O
|
C:TYR19
|
4.8
|
62.7
|
1.0
|
|
C
|
C:LEU29
|
4.9
|
60.0
|
1.0
|
|
O
|
C:LYS26
|
4.9
|
63.5
|
1.0
|
|
CG
|
C:ASN30
|
4.9
|
58.5
|
1.0
|
|
CA
|
C:GLY21
|
4.9
|
54.7
|
1.0
|
|
Calcium binding site 4 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 4 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca202
b:52.4
occ:1.00
|
OD1
|
C:ASN65
|
2.3
|
55.6
|
1.0
|
|
O
|
C:HOH310
|
2.3
|
53.1
|
1.0
|
|
O
|
C:GLU69
|
2.3
|
57.0
|
1.0
|
|
OD1
|
C:ASP63
|
2.4
|
55.2
|
1.0
|
|
OD1
|
C:ASP67
|
2.4
|
56.7
|
1.0
|
|
OE1
|
C:GLU74
|
2.5
|
51.6
|
1.0
|
|
OE2
|
C:GLU74
|
2.6
|
55.8
|
1.0
|
|
CD
|
C:GLU74
|
2.9
|
54.1
|
1.0
|
|
CG
|
C:ASP67
|
3.3
|
57.8
|
1.0
|
|
CG
|
C:ASN65
|
3.4
|
55.7
|
1.0
|
|
C
|
C:GLU69
|
3.5
|
58.0
|
1.0
|
|
CG
|
C:ASP63
|
3.5
|
63.2
|
1.0
|
|
OD2
|
C:ASP67
|
3.6
|
56.8
|
1.0
|
|
CA
|
C:ASP63
|
4.0
|
56.5
|
1.0
|
|
ND2
|
C:ASN65
|
4.0
|
61.0
|
1.0
|
|
N
|
C:GLU69
|
4.2
|
61.6
|
1.0
|
|
N
|
C:ASP67
|
4.2
|
49.6
|
1.0
|
|
CB
|
C:ASP63
|
4.2
|
59.2
|
1.0
|
|
N
|
C:VAL70
|
4.3
|
62.7
|
1.0
|
|
CA
|
C:VAL70
|
4.4
|
53.5
|
1.0
|
|
N
|
C:ASN65
|
4.4
|
50.8
|
1.0
|
|
CA
|
C:GLU69
|
4.4
|
60.4
|
1.0
|
|
CG
|
C:GLU74
|
4.4
|
45.5
|
1.0
|
|
C
|
C:ASP63
|
4.4
|
62.6
|
1.0
|
|
N
|
C:ASP71
|
4.4
|
42.6
|
1.0
|
|
OD2
|
C:ASP63
|
4.5
|
67.9
|
1.0
|
|
CB
|
C:ASP67
|
4.5
|
49.1
|
1.0
|
|
N
|
C:SER64
|
4.5
|
66.0
|
1.0
|
|
N
|
C:ARG66
|
4.5
|
58.7
|
1.0
|
|
CB
|
C:ASN65
|
4.6
|
40.0
|
1.0
|
|
CA
|
C:ASP67
|
4.7
|
45.0
|
1.0
|
|
C
|
C:ASN65
|
4.8
|
55.5
|
1.0
|
|
OD2
|
C:ASP71
|
4.8
|
67.2
|
1.0
|
|
CA
|
C:ASN65
|
4.8
|
55.6
|
1.0
|
|
CG
|
C:ASP71
|
4.8
|
55.1
|
1.0
|
|
N
|
C:ASN68
|
4.9
|
47.9
|
1.0
|
|
C
|
C:VAL70
|
4.9
|
49.7
|
1.0
|
|
C
|
C:ASP67
|
4.9
|
46.9
|
1.0
|
|
Calcium binding site 5 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 5 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca202
b:64.0
occ:1.00
|
O
|
E:SER20
|
2.4
|
59.4
|
1.0
|
|
OE2
|
E:GLU33
|
2.4
|
57.8
|
1.0
|
|
OE1
|
E:GLU33
|
2.4
|
58.4
|
1.0
|
|
O
|
E:ASP25
|
2.4
|
68.3
|
1.0
|
|
O
|
E:LYS28
|
2.4
|
63.6
|
1.0
|
|
O
|
E:GLU23
|
2.5
|
73.0
|
1.0
|
|
O
|
E:HOH306
|
2.5
|
64.9
|
1.0
|
|
CD
|
E:GLU33
|
2.7
|
58.9
|
1.0
|
|
C
|
E:SER20
|
3.4
|
58.9
|
1.0
|
|
C
|
E:ASP25
|
3.6
|
68.6
|
1.0
|
|
C
|
E:LYS28
|
3.6
|
56.5
|
1.0
|
|
C
|
E:GLU23
|
3.7
|
70.4
|
1.0
|
|
CA
|
E:SER20
|
3.9
|
52.5
|
1.0
|
|
N
|
E:GLU23
|
4.2
|
72.5
|
1.0
|
|
CG
|
E:GLU33
|
4.2
|
64.4
|
1.0
|
|
N
|
E:ASP25
|
4.3
|
63.1
|
1.0
|
|
N
|
E:ASN30
|
4.4
|
62.2
|
1.0
|
|
CA
|
E:LEU29
|
4.4
|
55.2
|
1.0
|
|
C
|
E:GLY24
|
4.4
|
66.0
|
1.0
|
|
N
|
E:GLY21
|
4.4
|
61.3
|
1.0
|
|
N
|
E:LEU29
|
4.5
|
57.8
|
1.0
|
|
CA
|
E:LYS26
|
4.5
|
67.4
|
1.0
|
|
N
|
E:LYS26
|
4.5
|
63.5
|
1.0
|
|
CA
|
E:ASP25
|
4.5
|
60.3
|
1.0
|
|
N
|
E:LYS28
|
4.5
|
54.9
|
1.0
|
|
CB
|
E:SER20
|
4.5
|
54.3
|
1.0
|
|
ND2
|
E:ASN30
|
4.6
|
59.6
|
1.0
|
|
O
|
E:TYR19
|
4.6
|
62.5
|
1.0
|
|
CA
|
E:GLU23
|
4.6
|
66.1
|
1.0
|
|
CA
|
E:LYS28
|
4.7
|
59.7
|
1.0
|
|
N
|
E:LYS22
|
4.7
|
66.9
|
1.0
|
|
N
|
E:GLY24
|
4.7
|
77.6
|
1.0
|
|
C
|
E:LYS26
|
4.7
|
66.8
|
1.0
|
|
CA
|
E:GLY24
|
4.8
|
69.9
|
1.0
|
|
C
|
E:LEU29
|
4.8
|
60.3
|
1.0
|
|
O
|
E:GLY24
|
4.8
|
73.4
|
1.0
|
|
CA
|
E:GLY21
|
4.8
|
66.3
|
1.0
|
|
CB
|
E:ASP25
|
5.0
|
56.1
|
1.0
|
|
CG
|
E:ASN30
|
5.0
|
57.7
|
1.0
|
|
CB
|
E:GLU33
|
5.0
|
57.8
|
1.0
|
|
O
|
E:HOH302
|
5.0
|
61.7
|
1.0
|
|
Calcium binding site 6 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 6 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca203
b:65.1
occ:1.00
|
O
|
E:GLU69
|
2.2
|
69.1
|
1.0
|
|
OD1
|
E:ASN65
|
2.3
|
72.4
|
1.0
|
|
OD1
|
E:ASP63
|
2.3
|
74.5
|
1.0
|
|
O
|
E:HOH304
|
2.4
|
61.7
|
1.0
|
|
OD1
|
E:ASP67
|
2.4
|
80.7
|
1.0
|
|
OE1
|
E:GLU74
|
2.6
|
62.9
|
1.0
|
|
OE2
|
E:GLU74
|
2.7
|
64.3
|
1.0
|
|
CD
|
E:GLU74
|
3.0
|
72.1
|
1.0
|
|
CG
|
E:ASP67
|
3.3
|
78.8
|
1.0
|
|
CG
|
E:ASN65
|
3.3
|
68.2
|
1.0
|
|
C
|
E:GLU69
|
3.4
|
69.1
|
1.0
|
|
CG
|
E:ASP63
|
3.5
|
79.1
|
1.0
|
|
OD2
|
E:ASP67
|
3.7
|
72.2
|
1.0
|
|
ND2
|
E:ASN65
|
3.8
|
71.0
|
1.0
|
|
CA
|
E:ASP63
|
4.0
|
70.4
|
1.0
|
|
CB
|
E:ASP63
|
4.2
|
74.3
|
1.0
|
|
N
|
E:GLU69
|
4.2
|
69.3
|
1.0
|
|
N
|
E:ASP67
|
4.2
|
85.9
|
1.0
|
|
N
|
E:VAL70
|
4.2
|
67.9
|
1.0
|
|
CA
|
E:VAL70
|
4.3
|
56.2
|
1.0
|
|
OD2
|
E:ASP63
|
4.4
|
96.0
|
1.0
|
|
N
|
E:SER64
|
4.4
|
78.8
|
1.0
|
|
CA
|
E:GLU69
|
4.4
|
78.7
|
1.0
|
|
N
|
E:ASN65
|
4.4
|
84.3
|
1.0
|
|
OD2
|
E:ASP71
|
4.4
|
71.1
|
1.0
|
|
C
|
E:ASP63
|
4.4
|
78.7
|
1.0
|
|
N
|
E:ASP71
|
4.5
|
53.2
|
1.0
|
|
CG
|
E:GLU74
|
4.5
|
66.4
|
1.0
|
|
CB
|
E:ASP67
|
4.5
|
68.4
|
1.0
|
|
CB
|
E:ASN65
|
4.5
|
64.7
|
1.0
|
|
N
|
E:ARG66
|
4.6
|
79.8
|
1.0
|
|
CA
|
E:ASP67
|
4.7
|
74.1
|
1.0
|
|
CA
|
E:ASN65
|
4.8
|
72.1
|
1.0
|
|
C
|
E:VAL70
|
4.8
|
55.3
|
1.0
|
|
CG
|
E:ASP71
|
4.9
|
68.0
|
1.0
|
|
C
|
E:ASN65
|
4.9
|
82.3
|
1.0
|
|
C
|
E:ASP67
|
4.9
|
63.9
|
1.0
|
|
N
|
E:ASN68
|
5.0
|
58.2
|
1.0
|
|
Calcium binding site 7 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 7 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Ca202
b:40.9
occ:1.00
|
O
|
G:ASP25
|
2.3
|
43.0
|
1.0
|
|
O
|
G:GLU23
|
2.3
|
49.7
|
1.0
|
|
O
|
G:HOH310
|
2.3
|
41.9
|
1.0
|
|
O
|
G:LYS28
|
2.4
|
42.4
|
1.0
|
|
O
|
G:SER20
|
2.4
|
40.9
|
1.0
|
|
OE1
|
G:GLU33
|
2.4
|
39.6
|
1.0
|
|
OE2
|
G:GLU33
|
2.5
|
45.1
|
1.0
|
|
CD
|
G:GLU33
|
2.8
|
42.0
|
1.0
|
|
C
|
G:SER20
|
3.5
|
43.2
|
1.0
|
|
C
|
G:ASP25
|
3.5
|
47.4
|
1.0
|
|
C
|
G:GLU23
|
3.5
|
48.0
|
1.0
|
|
C
|
G:LYS28
|
3.6
|
52.6
|
1.0
|
|
CA
|
G:SER20
|
3.9
|
46.2
|
1.0
|
|
N
|
G:GLU23
|
4.1
|
43.8
|
1.0
|
|
N
|
G:ASP25
|
4.2
|
43.1
|
1.0
|
|
C
|
G:GLY24
|
4.3
|
46.6
|
1.0
|
|
N
|
G:ASN30
|
4.3
|
38.5
|
1.0
|
|
CA
|
G:GLU23
|
4.3
|
48.1
|
1.0
|
|
CG
|
G:GLU33
|
4.3
|
43.4
|
1.0
|
|
CA
|
G:ASP25
|
4.4
|
47.4
|
1.0
|
|
N
|
G:LYS26
|
4.4
|
42.6
|
1.0
|
|
N
|
G:LYS28
|
4.4
|
34.6
|
1.0
|
|
CA
|
G:LYS26
|
4.4
|
50.8
|
1.0
|
|
N
|
G:LEU29
|
4.5
|
38.4
|
1.0
|
|
CA
|
G:LEU29
|
4.5
|
43.1
|
1.0
|
|
N
|
G:GLY24
|
4.5
|
47.8
|
1.0
|
|
CB
|
G:SER20
|
4.6
|
39.6
|
1.0
|
|
CA
|
G:LYS28
|
4.6
|
35.8
|
1.0
|
|
O
|
G:GLY24
|
4.6
|
47.0
|
1.0
|
|
N
|
G:GLY21
|
4.6
|
44.7
|
1.0
|
|
OE1
|
G:GLU69
|
4.7
|
61.2
|
1.0
|
|
CA
|
G:GLY24
|
4.7
|
49.0
|
1.0
|
|
C
|
G:LYS26
|
4.7
|
49.4
|
1.0
|
|
O
|
G:TYR19
|
4.7
|
43.4
|
1.0
|
|
ND2
|
G:ASN30
|
4.7
|
48.1
|
1.0
|
|
CB
|
G:GLU23
|
4.7
|
46.8
|
1.0
|
|
N
|
G:LYS22
|
4.8
|
44.3
|
1.0
|
|
C
|
G:LEU29
|
4.8
|
42.3
|
1.0
|
|
CB
|
G:ASP25
|
4.9
|
43.9
|
1.0
|
|
N
|
G:PHE27
|
5.0
|
43.5
|
1.0
|
|
CA
|
G:GLY21
|
5.0
|
47.9
|
1.0
|
|
Calcium binding site 8 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 8 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Ca203
b:45.1
occ:1.00
|
O
|
G:GLU69
|
2.2
|
53.4
|
1.0
|
|
O
|
G:HOH307
|
2.2
|
48.4
|
1.0
|
|
OD1
|
G:ASP63
|
2.2
|
52.5
|
1.0
|
|
OD1
|
G:ASN65
|
2.3
|
60.1
|
1.0
|
|
OE1
|
G:GLU74
|
2.4
|
52.9
|
1.0
|
|
OD1
|
G:ASP67
|
2.5
|
56.4
|
1.0
|
|
OE2
|
G:GLU74
|
2.7
|
62.2
|
1.0
|
|
CD
|
G:GLU74
|
2.9
|
58.1
|
1.0
|
|
CG
|
G:ASN65
|
3.4
|
64.7
|
1.0
|
|
CG
|
G:ASP67
|
3.4
|
59.0
|
1.0
|
|
CG
|
G:ASP63
|
3.4
|
64.2
|
1.0
|
|
C
|
G:GLU69
|
3.4
|
58.2
|
1.0
|
|
OD2
|
G:ASP67
|
3.8
|
52.2
|
1.0
|
|
ND2
|
G:ASN65
|
3.9
|
59.8
|
1.0
|
|
CB
|
G:ASP63
|
4.1
|
59.7
|
1.0
|
|
CA
|
G:ASP63
|
4.1
|
63.7
|
1.0
|
|
N
|
G:GLU69
|
4.2
|
49.7
|
1.0
|
|
N
|
G:ASP67
|
4.3
|
72.6
|
1.0
|
|
N
|
G:VAL70
|
4.3
|
50.0
|
1.0
|
|
CA
|
G:VAL70
|
4.3
|
41.0
|
1.0
|
|
OD2
|
G:ASP63
|
4.3
|
65.0
|
1.0
|
|
N
|
G:ASN65
|
4.4
|
75.4
|
1.0
|
|
CA
|
G:GLU69
|
4.4
|
50.0
|
1.0
|
|
CG
|
G:GLU74
|
4.4
|
53.3
|
1.0
|
|
OD2
|
G:ASP71
|
4.4
|
58.1
|
1.0
|
|
N
|
G:ASP71
|
4.5
|
41.2
|
1.0
|
|
N
|
G:SER64
|
4.5
|
65.4
|
1.0
|
|
CB
|
G:ASP67
|
4.5
|
60.0
|
1.0
|
|
C
|
G:ASP63
|
4.5
|
69.8
|
1.0
|
|
N
|
G:ARG66
|
4.6
|
66.3
|
1.0
|
|
CB
|
G:ASN65
|
4.6
|
57.5
|
1.0
|
|
CG
|
G:ASP71
|
4.8
|
63.4
|
1.0
|
|
CA
|
G:ASP67
|
4.8
|
61.9
|
1.0
|
|
CA
|
G:ASN65
|
4.8
|
66.4
|
1.0
|
|
N
|
G:ASN68
|
4.8
|
55.8
|
1.0
|
|
C
|
G:ASN65
|
4.8
|
63.8
|
1.0
|
|
C
|
G:VAL70
|
4.9
|
42.1
|
1.0
|
|
C
|
G:ASP67
|
4.9
|
60.2
|
1.0
|
|
Calcium binding site 9 out
of 9 in 7psq
Go back to
Calcium Binding Sites List in 7psq
Calcium binding site 9 out
of 9 in the Crystal Structure of S100A4 Labeled with NU074381B.
 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 S100A4 Labeled with NU074381B. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Ca204
b:92.9
occ:1.00
|
OE2
|
G:GLU23
|
2.6
|
75.3
|
1.0
|
|
OE1
|
G:GLU36
|
2.7
|
82.0
|
1.0
|
|
OG
|
G:SER32
|
3.0
|
47.6
|
1.0
|
|
CD
|
G:GLU23
|
3.3
|
59.6
|
1.0
|
|
OE1
|
G:GLU23
|
3.8
|
49.0
|
1.0
|
|
CB
|
G:SER32
|
3.9
|
48.1
|
1.0
|
|
CD
|
G:GLU36
|
3.9
|
70.8
|
1.0
|
|
N
|
G:GLU33
|
4.2
|
40.8
|
1.0
|
|
C
|
G:SER32
|
4.2
|
47.5
|
1.0
|
|
CG
|
G:GLU23
|
4.3
|
48.5
|
1.0
|
|
CG
|
G:GLU33
|
4.3
|
43.4
|
1.0
|
|
O
|
G:SER32
|
4.4
|
41.4
|
1.0
|
|
CA
|
G:GLU33
|
4.5
|
46.2
|
1.0
|
|
O
|
G:HOH320
|
4.7
|
55.9
|
1.0
|
|
CA
|
G:SER32
|
4.7
|
47.9
|
1.0
|
|
CD
|
G:LYS22
|
4.7
|
51.8
|
1.0
|
|
OE2
|
G:GLU36
|
4.7
|
70.5
|
1.0
|
|
CG
|
G:GLU36
|
4.8
|
55.5
|
1.0
|
|
Reference:
C.Giroud,
T.Szommer,
C.Coxon,
O.Monteiro,
T.Christott,
J.Bennett,
K.Aitmakhanova,
B.Raux,
J.Newman,
J.Elkins,
T.Krojer,
L.Koekemoer,
F.Von Delft,
C.Bountr,
P.Brennan,
O.Fedorov.
Crystal Structure of S100A4 Labeled with NU074381B. To Be Published.
Page generated: Tue Apr 4 18:30:52 2023
|
