Calcium in PDB 5k89: Crystal Structure of Human Calcium-Bound S100A1
Protein crystallography data
The structure of Crystal Structure of Human Calcium-Bound S100A1, PDB code: 5k89
was solved by
Z.Melville,
E.Aligholizadeh,
L.E.Mcknight,
D.Weber,
E.Pozharski,
D.J.Weber,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
37.64 /
2.25
|
Space group
|
P 32 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
53.547,
53.547,
193.387,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
27.5 /
29.1
|
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of Human Calcium-Bound S100A1
(pdb code 5k89). 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 Human Calcium-Bound S100A1, PDB code: 5k89:
Jump to Calcium binding site number:
1;
2;
3;
4;
5;
6;
Calcium binding site 1 out
of 6 in 5k89
Go back to
Calcium Binding Sites List in 5k89
Calcium binding site 1 out
of 6 in the Crystal Structure of Human Calcium-Bound S100A1
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 Calcium-Bound S100A1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca102
b:71.0
occ:1.00
|
O
|
A:GLU69
|
2.3
|
79.9
|
1.0
|
OD1
|
A:ASN65
|
2.3
|
0.5
|
1.0
|
OD2
|
A:ASP67
|
2.4
|
97.9
|
1.0
|
OE1
|
A:GLU74
|
2.5
|
68.0
|
1.0
|
OD1
|
A:ASP63
|
2.6
|
95.6
|
1.0
|
OE2
|
A:GLU74
|
3.0
|
82.9
|
1.0
|
CD
|
A:GLU74
|
3.1
|
83.3
|
1.0
|
CG
|
A:ASP67
|
3.1
|
0.3
|
1.0
|
OD1
|
A:ASP67
|
3.1
|
98.6
|
1.0
|
CG
|
A:ASN65
|
3.2
|
0.3
|
1.0
|
ND2
|
A:ASN65
|
3.4
|
0.6
|
1.0
|
C
|
A:GLU69
|
3.5
|
77.0
|
1.0
|
CG
|
A:ASP63
|
3.6
|
96.1
|
1.0
|
OD1
|
A:ASP71
|
3.7
|
89.5
|
1.0
|
CA
|
A:VAL70
|
4.2
|
67.7
|
1.0
|
CA
|
A:ASP63
|
4.2
|
83.5
|
1.0
|
N
|
A:VAL70
|
4.3
|
70.0
|
1.0
|
N
|
A:ASP71
|
4.3
|
69.4
|
1.0
|
N
|
A:GLU69
|
4.4
|
83.3
|
1.0
|
OD2
|
A:ASP63
|
4.4
|
0.8
|
1.0
|
CG
|
A:ASP71
|
4.4
|
85.3
|
1.0
|
CB
|
A:ASP63
|
4.4
|
88.2
|
1.0
|
N
|
A:ASP67
|
4.5
|
0.6
|
1.0
|
CA
|
A:GLU69
|
4.5
|
77.4
|
1.0
|
CB
|
A:ASP67
|
4.5
|
0.8
|
1.0
|
CG
|
A:GLU74
|
4.5
|
78.0
|
1.0
|
N
|
A:ASN65
|
4.5
|
95.4
|
1.0
|
N
|
A:GLY66
|
4.6
|
99.0
|
1.0
|
CB
|
A:ASN65
|
4.6
|
0.1
|
1.0
|
C
|
A:ASP63
|
4.7
|
88.8
|
1.0
|
C
|
A:VAL70
|
4.7
|
69.0
|
1.0
|
N
|
A:GLU64
|
4.8
|
84.9
|
1.0
|
CA
|
A:ASN65
|
5.0
|
0.7
|
1.0
|
OD2
|
A:ASP71
|
5.0
|
89.2
|
1.0
|
|
Calcium binding site 2 out
of 6 in 5k89
Go back to
Calcium Binding Sites List in 5k89
Calcium binding site 2 out
of 6 in the Crystal Structure of Human Calcium-Bound S100A1
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 Calcium-Bound S100A1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca103
b:60.1
occ:1.00
|
O
|
A:HOH202
|
2.2
|
41.3
|
1.0
|
OE2
|
A:GLU33
|
2.3
|
61.5
|
1.0
|
O
|
A:GLU23
|
2.4
|
81.0
|
1.0
|
O
|
A:SER20
|
2.4
|
68.9
|
1.0
|
O
|
A:ASP25
|
2.5
|
80.3
|
1.0
|
O
|
A:LYS28
|
2.6
|
74.6
|
1.0
|
OE1
|
A:GLU33
|
2.6
|
63.9
|
1.0
|
CD
|
A:GLU33
|
2.8
|
68.2
|
1.0
|
C
|
A:SER20
|
3.5
|
65.1
|
1.0
|
C
|
A:ASP25
|
3.5
|
83.8
|
1.0
|
C
|
A:GLU23
|
3.5
|
84.9
|
1.0
|
C
|
A:LYS28
|
3.8
|
74.5
|
1.0
|
N
|
A:GLU23
|
4.0
|
76.3
|
1.0
|
N
|
A:ASP25
|
4.0
|
89.6
|
1.0
|
CA
|
A:SER20
|
4.1
|
59.3
|
1.0
|
C
|
A:GLY24
|
4.2
|
91.3
|
1.0
|
CG
|
A:GLU33
|
4.3
|
65.8
|
1.0
|
OE2
|
A:GLU69
|
4.3
|
89.9
|
1.0
|
N
|
A:LYS26
|
4.3
|
80.7
|
1.0
|
OG
|
A:SER20
|
4.3
|
74.3
|
1.0
|
CA
|
A:ASP25
|
4.4
|
87.7
|
1.0
|
CA
|
A:LYS26
|
4.4
|
75.5
|
1.0
|
N
|
A:LYS22
|
4.4
|
68.0
|
1.0
|
CA
|
A:GLU23
|
4.4
|
82.0
|
1.0
|
N
|
A:GLY24
|
4.5
|
88.8
|
1.0
|
N
|
A:SER30
|
4.5
|
74.2
|
1.0
|
N
|
A:GLY21
|
4.5
|
62.1
|
1.0
|
CA
|
A:GLY24
|
4.5
|
91.7
|
1.0
|
O
|
A:GLY24
|
4.5
|
89.4
|
1.0
|
N
|
A:LYS28
|
4.6
|
75.1
|
1.0
|
CA
|
A:LEU29
|
4.6
|
67.2
|
1.0
|
N
|
A:LEU29
|
4.7
|
70.0
|
1.0
|
CA
|
A:GLY21
|
4.7
|
65.9
|
1.0
|
C
|
A:LYS26
|
4.8
|
74.7
|
1.0
|
O
|
A:HIS19
|
4.8
|
59.3
|
1.0
|
CA
|
A:LYS28
|
4.8
|
75.7
|
1.0
|
CB
|
A:SER20
|
4.9
|
61.8
|
1.0
|
C
|
A:GLY21
|
4.9
|
71.0
|
1.0
|
C
|
A:LEU29
|
5.0
|
74.5
|
1.0
|
|
Calcium binding site 3 out
of 6 in 5k89
Go back to
Calcium Binding Sites List in 5k89
Calcium binding site 3 out
of 6 in the Crystal Structure of Human Calcium-Bound S100A1
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 Calcium-Bound S100A1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca101
b:83.7
occ:1.00
|
OD2
|
C:ASP63
|
2.3
|
87.5
|
1.0
|
O
|
C:GLU69
|
2.4
|
92.0
|
1.0
|
OE2
|
C:GLU74
|
2.5
|
72.7
|
1.0
|
OD1
|
C:ASN65
|
2.7
|
0.9
|
1.0
|
OD1
|
C:ASP67
|
2.7
|
0.8
|
1.0
|
OE1
|
C:GLU74
|
2.9
|
78.1
|
1.0
|
O
|
C:HOH201
|
2.9
|
60.9
|
1.0
|
CD
|
C:GLU74
|
3.1
|
80.7
|
1.0
|
CG
|
C:ASP63
|
3.4
|
89.1
|
1.0
|
CG
|
C:ASN65
|
3.6
|
0.8
|
1.0
|
C
|
C:GLU69
|
3.6
|
89.4
|
1.0
|
CG
|
C:ASP67
|
3.6
|
0.8
|
1.0
|
CA
|
C:ASP63
|
3.8
|
85.8
|
1.0
|
ND2
|
C:ASN65
|
3.8
|
0.9
|
1.0
|
OD2
|
C:ASP67
|
3.9
|
0.7
|
1.0
|
OD2
|
C:ASP71
|
4.1
|
96.1
|
1.0
|
CB
|
C:ASP63
|
4.1
|
88.9
|
1.0
|
N
|
C:GLU64
|
4.2
|
0.9
|
1.0
|
OD1
|
C:ASP63
|
4.3
|
90.8
|
1.0
|
C
|
C:ASP63
|
4.3
|
87.7
|
1.0
|
CA
|
C:VAL70
|
4.3
|
80.7
|
1.0
|
N
|
C:VAL70
|
4.4
|
83.3
|
1.0
|
N
|
C:ASP71
|
4.4
|
81.9
|
1.0
|
N
|
C:ASP67
|
4.4
|
0.5
|
1.0
|
N
|
C:GLU69
|
4.5
|
94.8
|
1.0
|
N
|
C:GLY66
|
4.5
|
0.4
|
1.0
|
CG
|
C:GLU74
|
4.6
|
74.4
|
1.0
|
N
|
C:ASN65
|
4.6
|
0.8
|
1.0
|
CA
|
C:GLU69
|
4.6
|
90.5
|
1.0
|
CG
|
C:ASP71
|
4.7
|
88.9
|
1.0
|
C
|
C:VAL70
|
4.9
|
79.8
|
1.0
|
CB
|
C:ASP67
|
4.9
|
0.5
|
1.0
|
CB
|
C:ASN65
|
4.9
|
0.8
|
1.0
|
|
Calcium binding site 4 out
of 6 in 5k89
Go back to
Calcium Binding Sites List in 5k89
Calcium binding site 4 out
of 6 in the Crystal Structure of Human Calcium-Bound S100A1
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 Calcium-Bound S100A1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca102
b:54.5
occ:1.00
|
O
|
C:SER20
|
2.3
|
79.8
|
1.0
|
O
|
C:ASP25
|
2.4
|
87.5
|
1.0
|
O
|
C:LYS28
|
2.5
|
80.2
|
1.0
|
O
|
C:GLU23
|
2.5
|
88.5
|
1.0
|
OE1
|
C:GLU33
|
2.5
|
71.7
|
1.0
|
OE2
|
C:GLU33
|
2.8
|
73.5
|
1.0
|
CD
|
C:GLU33
|
3.0
|
71.5
|
1.0
|
C
|
C:ASP25
|
3.4
|
91.0
|
1.0
|
C
|
C:SER20
|
3.5
|
77.1
|
1.0
|
C
|
C:GLU23
|
3.7
|
91.1
|
1.0
|
C
|
C:LYS28
|
3.7
|
79.5
|
1.0
|
N
|
C:GLU23
|
4.0
|
86.4
|
1.0
|
OG
|
C:SER20
|
4.0
|
77.0
|
1.0
|
CA
|
C:LYS26
|
4.2
|
89.0
|
1.0
|
CA
|
C:SER20
|
4.2
|
73.3
|
1.0
|
N
|
C:ASP25
|
4.2
|
95.2
|
1.0
|
N
|
C:LYS26
|
4.2
|
92.1
|
1.0
|
OE2
|
C:GLU69
|
4.3
|
93.8
|
1.0
|
C
|
C:GLY24
|
4.4
|
96.3
|
1.0
|
CA
|
C:ASP25
|
4.4
|
94.7
|
1.0
|
N
|
C:LYS22
|
4.4
|
81.8
|
1.0
|
CA
|
C:GLU23
|
4.4
|
89.8
|
1.0
|
N
|
C:LYS28
|
4.4
|
83.3
|
1.0
|
CG
|
C:GLU33
|
4.5
|
69.3
|
1.0
|
N
|
C:GLY21
|
4.5
|
77.7
|
1.0
|
N
|
C:SER30
|
4.5
|
72.4
|
1.0
|
C
|
C:LYS26
|
4.6
|
86.3
|
1.0
|
O
|
C:GLY24
|
4.6
|
96.8
|
1.0
|
CA
|
C:GLY21
|
4.6
|
81.9
|
1.0
|
CA
|
C:LEU29
|
4.6
|
68.8
|
1.0
|
N
|
C:LEU29
|
4.6
|
70.7
|
1.0
|
CA
|
C:LYS28
|
4.6
|
82.0
|
1.0
|
N
|
C:GLY24
|
4.7
|
95.5
|
1.0
|
O
|
C:HOH204
|
4.7
|
65.7
|
1.0
|
CB
|
C:SER20
|
4.8
|
73.8
|
1.0
|
N
|
C:TYR27
|
4.9
|
87.1
|
1.0
|
C
|
C:GLY21
|
4.9
|
83.3
|
1.0
|
CA
|
C:GLY24
|
4.9
|
97.3
|
1.0
|
CB
|
C:ASP25
|
4.9
|
94.4
|
1.0
|
CB
|
C:GLU23
|
4.9
|
88.6
|
1.0
|
|
Calcium binding site 5 out
of 6 in 5k89
Go back to
Calcium Binding Sites List in 5k89
Calcium binding site 5 out
of 6 in the Crystal Structure of Human Calcium-Bound S100A1
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 Calcium-Bound S100A1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Ca101
b:92.9
occ:1.00
|
O
|
H:GLU69
|
2.3
|
0.3
|
1.0
|
OD1
|
H:ASN65
|
2.3
|
1.0
|
1.0
|
OD2
|
H:ASP63
|
2.3
|
0.2
|
1.0
|
OD2
|
H:ASP67
|
2.3
|
0.7
|
1.0
|
OE2
|
H:GLU74
|
2.7
|
0.1
|
1.0
|
CG
|
H:ASN65
|
2.9
|
0.1
|
1.0
|
ND2
|
H:ASN65
|
2.9
|
0.2
|
1.0
|
OE1
|
H:GLU74
|
3.2
|
0.5
|
1.0
|
CD
|
H:GLU74
|
3.3
|
0.7
|
1.0
|
CG
|
H:ASP67
|
3.3
|
0.0
|
1.0
|
CG
|
H:ASP63
|
3.4
|
0.8
|
1.0
|
C
|
H:GLU69
|
3.5
|
0.6
|
1.0
|
OD1
|
H:ASP67
|
3.6
|
0.7
|
1.0
|
OD2
|
H:ASP71
|
3.9
|
0.5
|
1.0
|
OD1
|
H:ASP63
|
4.0
|
0.3
|
1.0
|
N
|
H:ASP67
|
4.2
|
0.3
|
1.0
|
N
|
H:GLU69
|
4.3
|
0.2
|
1.0
|
CB
|
H:ASN65
|
4.4
|
0.7
|
1.0
|
CA
|
H:VAL70
|
4.4
|
95.1
|
1.0
|
N
|
H:VAL70
|
4.4
|
98.8
|
1.0
|
N
|
H:ASP71
|
4.4
|
93.2
|
1.0
|
CB
|
H:ASP63
|
4.4
|
0.6
|
1.0
|
N
|
H:GLY66
|
4.4
|
0.7
|
1.0
|
CA
|
H:ASP63
|
4.5
|
0.4
|
1.0
|
CA
|
H:GLU69
|
4.5
|
0.9
|
1.0
|
N
|
H:ASN65
|
4.6
|
0.9
|
1.0
|
CB
|
H:ASP67
|
4.6
|
0.8
|
1.0
|
CG
|
H:ASP71
|
4.6
|
0.1
|
1.0
|
CG
|
H:GLU74
|
4.8
|
0.7
|
1.0
|
C
|
H:VAL70
|
4.8
|
93.8
|
1.0
|
CA
|
H:ASP67
|
4.9
|
0.3
|
1.0
|
N
|
H:GLY68
|
4.9
|
0.6
|
1.0
|
CA
|
H:ASN65
|
4.9
|
0.8
|
1.0
|
C
|
H:ASP63
|
4.9
|
0.8
|
1.0
|
N
|
H:GLU64
|
5.0
|
0.8
|
1.0
|
|
Calcium binding site 6 out
of 6 in 5k89
Go back to
Calcium Binding Sites List in 5k89
Calcium binding site 6 out
of 6 in the Crystal Structure of Human Calcium-Bound S100A1
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 Calcium-Bound S100A1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Ca102
b:0.8
occ:1.00
|
O
|
H:GLU23
|
2.2
|
0.6
|
1.0
|
O
|
H:SER20
|
2.3
|
91.8
|
1.0
|
O
|
H:HOH201
|
2.3
|
77.7
|
1.0
|
OE2
|
H:GLU33
|
2.4
|
89.7
|
1.0
|
OE1
|
H:GLU33
|
2.4
|
87.2
|
1.0
|
O
|
H:ASP25
|
2.4
|
97.9
|
1.0
|
CD
|
H:GLU33
|
2.7
|
91.1
|
1.0
|
O
|
H:LYS28
|
3.0
|
89.3
|
1.0
|
C
|
H:GLU23
|
3.3
|
0.7
|
1.0
|
C
|
H:SER20
|
3.4
|
88.2
|
1.0
|
N
|
H:GLU23
|
3.4
|
0.7
|
1.0
|
C
|
H:ASP25
|
3.6
|
0.6
|
1.0
|
N
|
H:LYS22
|
3.9
|
96.7
|
1.0
|
CA
|
H:GLU23
|
4.0
|
0.6
|
1.0
|
N
|
H:ASP25
|
4.2
|
0.7
|
1.0
|
CG
|
H:GLU33
|
4.2
|
89.0
|
1.0
|
CA
|
H:SER20
|
4.2
|
83.9
|
1.0
|
C
|
H:GLY24
|
4.2
|
0.5
|
1.0
|
C
|
H:LYS28
|
4.2
|
86.3
|
1.0
|
N
|
H:GLY21
|
4.3
|
88.6
|
1.0
|
CG
|
H:GLU23
|
4.4
|
0.5
|
1.0
|
O
|
H:GLY24
|
4.4
|
0.7
|
1.0
|
N
|
H:GLY24
|
4.4
|
0.1
|
1.0
|
CA
|
H:GLY21
|
4.4
|
93.1
|
1.0
|
CA
|
H:LYS26
|
4.4
|
95.6
|
1.0
|
C
|
H:LYS22
|
4.4
|
1.0
|
1.0
|
C
|
H:GLY21
|
4.4
|
97.4
|
1.0
|
N
|
H:LYS26
|
4.5
|
99.6
|
1.0
|
CA
|
H:ASP25
|
4.5
|
0.8
|
1.0
|
OE1
|
H:GLU69
|
4.5
|
0.8
|
1.0
|
N
|
H:SER30
|
4.6
|
92.4
|
1.0
|
OG
|
H:SER20
|
4.6
|
91.3
|
1.0
|
O
|
H:HIS19
|
4.7
|
86.9
|
1.0
|
CA
|
H:LYS22
|
4.7
|
0.4
|
1.0
|
CA
|
H:GLY24
|
4.7
|
0.3
|
1.0
|
CB
|
H:GLU23
|
4.8
|
0.7
|
1.0
|
CA
|
H:LEU29
|
4.9
|
83.3
|
1.0
|
|
Reference:
Z.Melville,
E.Aligholizadeh,
L.E.Mcknight,
D.J.Weber,
E.Pozharski,
D.J.Weber.
X-Ray Crystal Structure of Human Calcium-Bound S100A1. Acta Crystallogr F Struct V. 73 215 2017BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 28368280
DOI: 10.1107/S2053230X17003983
Page generated: Mon Jul 15 06:43:19 2024
|