Fluorine in PDB 4bew: Serca Bound to Phosphate Analogue
Enzymatic activity of Serca Bound to Phosphate Analogue
All present enzymatic activity of Serca Bound to Phosphate Analogue:
3.6.3.8;
Protein crystallography data
The structure of Serca Bound to Phosphate Analogue, PDB code: 4bew
was solved by
N.D.Drachmann,
D.Mattle,
M.Laursen,
M.Bublitz,
C.Olesen,
J.V.Moeller,
P.Nissen,
J.P.Morth,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
45.972 /
2.50
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
101.430,
108.870,
274.310,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
16.87 /
20.74
|
Other elements in 4bew:
The structure of Serca Bound to Phosphate Analogue also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Serca Bound to Phosphate Analogue
(pdb code 4bew). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Serca Bound to Phosphate Analogue, PDB code: 4bew:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 4bew
Go back to
Fluorine Binding Sites List in 4bew
Fluorine binding site 1 out
of 6 in the Serca Bound to Phosphate Analogue
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Serca Bound to Phosphate Analogue within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1950
b:40.0
occ:1.00
|
F1
|
A:MGF1950
|
0.0
|
40.0
|
1.0
|
|
MG
|
A:MGF1950
|
1.8
|
41.5
|
1.0
|
|
MG
|
A:MG1002
|
2.0
|
34.4
|
1.0
|
|
OD1
|
A:ASP351
|
2.6
|
37.8
|
1.0
|
|
OD2
|
A:ASP351
|
2.8
|
39.3
|
1.0
|
|
O
|
A:HOH2115
|
2.8
|
36.8
|
1.0
|
|
O
|
A:HOH1951
|
2.9
|
39.8
|
1.0
|
|
F3
|
A:MGF1950
|
3.0
|
40.8
|
1.0
|
|
O
|
A:HOH2075
|
3.0
|
36.3
|
1.0
|
|
F2
|
A:MGF1950
|
3.0
|
45.5
|
1.0
|
|
CG
|
A:ASP351
|
3.0
|
42.5
|
1.0
|
|
O
|
A:THR353
|
3.1
|
34.5
|
1.0
|
|
CB
|
A:THR353
|
3.3
|
30.2
|
1.0
|
|
CA
|
A:GLY182
|
3.4
|
28.4
|
1.0
|
|
N
|
A:THR353
|
3.6
|
34.6
|
1.0
|
|
CA
|
A:THR353
|
3.7
|
37.1
|
1.0
|
|
O
|
A:GLY182
|
3.8
|
38.3
|
1.0
|
|
C
|
A:THR353
|
3.8
|
36.5
|
1.0
|
|
C
|
A:GLY182
|
3.8
|
40.4
|
1.0
|
|
OD1
|
A:ASP703
|
4.0
|
45.7
|
1.0
|
|
CG2
|
A:THR353
|
4.1
|
22.9
|
1.0
|
|
OG1
|
A:THR353
|
4.2
|
36.3
|
1.0
|
|
O
|
A:THR181
|
4.2
|
40.9
|
1.0
|
|
OE2
|
A:GLU183
|
4.5
|
36.4
|
1.0
|
|
N
|
A:GLY182
|
4.5
|
28.8
|
1.0
|
|
CB
|
A:ASP351
|
4.5
|
41.9
|
1.0
|
|
OD1
|
A:ASN706
|
4.6
|
40.1
|
1.0
|
|
C
|
A:LYS352
|
4.6
|
36.2
|
1.0
|
|
ND2
|
A:ASN706
|
4.7
|
31.4
|
1.0
|
|
N
|
A:LYS352
|
4.8
|
32.4
|
1.0
|
|
N
|
A:GLU183
|
4.8
|
34.6
|
1.0
|
|
C
|
A:THR181
|
4.8
|
30.8
|
1.0
|
|
OD2
|
A:ASP707
|
4.9
|
45.3
|
1.0
|
|
CG
|
A:ASP703
|
4.9
|
40.8
|
1.0
|
|
NZ
|
A:LYS684
|
5.0
|
29.5
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 4bew
Go back to
Fluorine Binding Sites List in 4bew
Fluorine binding site 2 out
of 6 in the Serca Bound to Phosphate Analogue
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Serca Bound to Phosphate Analogue within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1950
b:45.5
occ:1.00
|
F2
|
A:MGF1950
|
0.0
|
45.5
|
1.0
|
|
MG
|
A:MGF1950
|
1.8
|
41.5
|
1.0
|
|
OD1
|
A:ASP351
|
2.5
|
37.8
|
1.0
|
|
NZ
|
A:LYS684
|
2.7
|
29.5
|
1.0
|
|
ND2
|
A:ASN706
|
2.8
|
31.4
|
1.0
|
|
O
|
A:HOH1951
|
2.9
|
39.8
|
1.0
|
|
N
|
A:GLY626
|
2.9
|
36.8
|
1.0
|
|
F3
|
A:MGF1950
|
3.0
|
40.8
|
1.0
|
|
F1
|
A:MGF1950
|
3.0
|
40.0
|
1.0
|
|
O
|
A:THR181
|
3.3
|
40.9
|
1.0
|
|
CE
|
A:LYS684
|
3.5
|
34.8
|
1.0
|
|
CA
|
A:THR625
|
3.7
|
28.2
|
1.0
|
|
CG
|
A:ASP351
|
3.7
|
42.5
|
1.0
|
|
C
|
A:THR625
|
3.7
|
31.1
|
1.0
|
|
CA
|
A:GLY626
|
3.8
|
33.0
|
1.0
|
|
O
|
A:HOH2115
|
3.8
|
36.8
|
1.0
|
|
CG
|
A:ASN706
|
3.9
|
36.7
|
1.0
|
|
O
|
A:ILE624
|
4.1
|
36.5
|
1.0
|
|
C
|
A:THR181
|
4.1
|
30.8
|
1.0
|
|
OD1
|
A:ASN706
|
4.1
|
40.1
|
1.0
|
|
OG1
|
A:THR625
|
4.1
|
31.3
|
1.0
|
|
CA
|
A:GLY182
|
4.3
|
28.4
|
1.0
|
|
OD1
|
A:ASP707
|
4.4
|
43.4
|
1.0
|
|
OD2
|
A:ASP351
|
4.4
|
39.3
|
1.0
|
|
CB
|
A:THR625
|
4.5
|
33.8
|
1.0
|
|
MG
|
A:MG1002
|
4.5
|
34.4
|
1.0
|
|
N
|
A:GLY182
|
4.5
|
28.8
|
1.0
|
|
O
|
A:HOH2073
|
4.5
|
33.3
|
1.0
|
|
CB
|
A:ASP351
|
4.7
|
41.9
|
1.0
|
|
N
|
A:THR625
|
4.7
|
33.1
|
1.0
|
|
C
|
A:ILE624
|
4.8
|
34.0
|
1.0
|
|
O
|
A:THR625
|
4.9
|
34.8
|
1.0
|
|
C
|
A:GLY626
|
4.9
|
31.9
|
1.0
|
|
CD
|
A:LYS684
|
5.0
|
33.7
|
1.0
|
|
N
|
A:ASP627
|
5.0
|
29.3
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 4bew
Go back to
Fluorine Binding Sites List in 4bew
Fluorine binding site 3 out
of 6 in the Serca Bound to Phosphate Analogue
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Serca Bound to Phosphate Analogue within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1950
b:40.8
occ:1.00
|
F3
|
A:MGF1950
|
0.0
|
40.8
|
1.0
|
|
MG
|
A:MGF1950
|
1.8
|
41.5
|
1.0
|
|
OD1
|
A:ASP351
|
2.5
|
37.8
|
1.0
|
|
OG1
|
A:THR625
|
2.6
|
31.3
|
1.0
|
|
N
|
A:THR353
|
2.8
|
34.6
|
1.0
|
|
N
|
A:LYS352
|
2.8
|
32.4
|
1.0
|
|
O
|
A:HOH1951
|
2.9
|
39.8
|
1.0
|
|
F1
|
A:MGF1950
|
3.0
|
40.0
|
1.0
|
|
F2
|
A:MGF1950
|
3.0
|
45.5
|
1.0
|
|
CB
|
A:THR625
|
3.1
|
33.8
|
1.0
|
|
CB
|
A:LYS352
|
3.3
|
32.6
|
1.0
|
|
CG
|
A:ASP351
|
3.3
|
42.5
|
1.0
|
|
CA
|
A:LYS352
|
3.3
|
33.0
|
1.0
|
|
CA
|
A:THR625
|
3.5
|
28.2
|
1.0
|
|
C
|
A:LYS352
|
3.5
|
36.2
|
1.0
|
|
OD2
|
A:ASP351
|
3.8
|
39.3
|
1.0
|
|
CB
|
A:THR353
|
3.8
|
30.2
|
1.0
|
|
OG1
|
A:THR353
|
3.8
|
36.3
|
1.0
|
|
CA
|
A:THR353
|
3.9
|
37.1
|
1.0
|
|
C
|
A:ASP351
|
3.9
|
41.0
|
1.0
|
|
N
|
A:GLY626
|
4.0
|
36.8
|
1.0
|
|
O
|
A:ILE624
|
4.1
|
36.5
|
1.0
|
|
CA
|
A:ASP351
|
4.2
|
41.0
|
1.0
|
|
C
|
A:THR625
|
4.2
|
31.1
|
1.0
|
|
CG
|
A:LYS352
|
4.3
|
32.0
|
1.0
|
|
CB
|
A:ASP351
|
4.4
|
41.9
|
1.0
|
|
OE2
|
A:GLU183
|
4.4
|
36.4
|
1.0
|
|
MG
|
A:MG1002
|
4.5
|
34.4
|
1.0
|
|
NZ
|
A:LYS684
|
4.5
|
29.5
|
1.0
|
|
CG2
|
A:THR625
|
4.6
|
29.3
|
1.0
|
|
N
|
A:THR625
|
4.6
|
33.1
|
1.0
|
|
CE
|
A:LYS352
|
4.7
|
40.1
|
1.0
|
|
O
|
A:LYS352
|
4.7
|
45.2
|
1.0
|
|
C
|
A:ILE624
|
4.7
|
34.0
|
1.0
|
|
O
|
A:THR353
|
4.7
|
34.5
|
1.0
|
|
C
|
A:THR353
|
4.8
|
36.5
|
1.0
|
|
N
|
A:ASP627
|
4.9
|
29.3
|
1.0
|
|
O
|
A:ASP351
|
5.0
|
43.2
|
1.0
|
|
NZ
|
A:LYS352
|
5.0
|
39.2
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 4bew
Go back to
Fluorine Binding Sites List in 4bew
Fluorine binding site 4 out
of 6 in the Serca Bound to Phosphate Analogue
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Serca Bound to Phosphate Analogue within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1950
b:35.8
occ:1.00
|
F1
|
B:MGF1950
|
0.0
|
35.8
|
1.0
|
|
MG
|
B:MGF1950
|
1.8
|
42.0
|
1.0
|
|
MG
|
B:MG1002
|
2.0
|
37.2
|
1.0
|
|
OD1
|
B:ASP351
|
2.5
|
26.5
|
1.0
|
|
OD2
|
B:ASP351
|
2.8
|
35.6
|
1.0
|
|
O
|
B:HOH1951
|
2.9
|
44.1
|
1.0
|
|
O
|
B:HOH2092
|
2.9
|
41.3
|
1.0
|
|
F3
|
B:MGF1950
|
2.9
|
35.1
|
1.0
|
|
CG
|
B:ASP351
|
3.0
|
34.6
|
1.0
|
|
O
|
B:THR353
|
3.0
|
39.9
|
1.0
|
|
F2
|
B:MGF1950
|
3.0
|
34.6
|
1.0
|
|
O
|
B:HOH2064
|
3.1
|
39.9
|
1.0
|
|
CB
|
B:THR353
|
3.4
|
39.9
|
1.0
|
|
CA
|
B:GLY182
|
3.4
|
28.4
|
1.0
|
|
N
|
B:THR353
|
3.7
|
40.2
|
1.0
|
|
O
|
B:GLY182
|
3.7
|
40.2
|
1.0
|
|
CA
|
B:THR353
|
3.8
|
41.3
|
1.0
|
|
C
|
B:THR353
|
3.8
|
37.2
|
1.0
|
|
C
|
B:GLY182
|
3.8
|
41.0
|
1.0
|
|
OD1
|
B:ASP703
|
4.1
|
42.5
|
1.0
|
|
OG1
|
B:THR353
|
4.1
|
38.6
|
1.0
|
|
O
|
B:THR181
|
4.3
|
41.9
|
1.0
|
|
CG2
|
B:THR353
|
4.3
|
38.7
|
1.0
|
|
OD1
|
B:ASN706
|
4.5
|
42.9
|
1.0
|
|
OE2
|
B:GLU183
|
4.5
|
44.3
|
1.0
|
|
CB
|
B:ASP351
|
4.5
|
32.0
|
1.0
|
|
N
|
B:GLY182
|
4.6
|
36.5
|
1.0
|
|
ND2
|
B:ASN706
|
4.6
|
34.9
|
1.0
|
|
C
|
B:LYS352
|
4.6
|
38.9
|
1.0
|
|
N
|
B:LYS352
|
4.7
|
36.2
|
1.0
|
|
C
|
B:THR181
|
4.9
|
36.0
|
1.0
|
|
N
|
B:GLU183
|
4.9
|
36.4
|
1.0
|
|
NZ
|
B:LYS684
|
4.9
|
34.5
|
1.0
|
|
OD2
|
B:ASP707
|
4.9
|
42.5
|
1.0
|
|
OG1
|
B:THR625
|
5.0
|
37.5
|
1.0
|
|
CG
|
B:ASN706
|
5.0
|
40.7
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 4bew
Go back to
Fluorine Binding Sites List in 4bew
Fluorine binding site 5 out
of 6 in the Serca Bound to Phosphate Analogue
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Serca Bound to Phosphate Analogue within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1950
b:34.6
occ:1.00
|
F2
|
B:MGF1950
|
0.0
|
34.6
|
1.0
|
|
MG
|
B:MGF1950
|
1.8
|
42.0
|
1.0
|
|
OD1
|
B:ASP351
|
2.5
|
26.5
|
1.0
|
|
NZ
|
B:LYS684
|
2.7
|
34.5
|
1.0
|
|
N
|
B:GLY626
|
2.8
|
28.3
|
1.0
|
|
O
|
B:HOH1951
|
2.8
|
44.1
|
1.0
|
|
F3
|
B:MGF1950
|
2.9
|
35.1
|
1.0
|
|
ND2
|
B:ASN706
|
2.9
|
34.9
|
1.0
|
|
F1
|
B:MGF1950
|
3.0
|
35.8
|
1.0
|
|
CE
|
B:LYS684
|
3.4
|
30.9
|
1.0
|
|
CA
|
B:THR625
|
3.4
|
29.5
|
1.0
|
|
O
|
B:THR181
|
3.5
|
41.9
|
1.0
|
|
C
|
B:THR625
|
3.6
|
31.7
|
1.0
|
|
CG
|
B:ASP351
|
3.7
|
34.6
|
1.0
|
|
CA
|
B:GLY626
|
3.8
|
30.6
|
1.0
|
|
OG1
|
B:THR625
|
3.9
|
37.5
|
1.0
|
|
O
|
B:ILE624
|
4.0
|
43.8
|
1.0
|
|
CG
|
B:ASN706
|
4.0
|
40.7
|
1.0
|
|
O
|
B:HOH2092
|
4.1
|
41.3
|
1.0
|
|
CB
|
B:THR625
|
4.2
|
34.8
|
1.0
|
|
OD1
|
B:ASN706
|
4.3
|
42.9
|
1.0
|
|
C
|
B:THR181
|
4.3
|
36.0
|
1.0
|
|
OD1
|
B:ASP707
|
4.3
|
43.8
|
1.0
|
|
CA
|
B:GLY182
|
4.4
|
28.4
|
1.0
|
|
OD2
|
B:ASP351
|
4.4
|
35.6
|
1.0
|
|
N
|
B:THR625
|
4.5
|
34.7
|
1.0
|
|
MG
|
B:MG1002
|
4.6
|
37.2
|
1.0
|
|
O
|
B:HOH2060
|
4.7
|
36.5
|
1.0
|
|
N
|
B:GLY182
|
4.7
|
36.5
|
1.0
|
|
CB
|
B:ASP351
|
4.7
|
32.0
|
1.0
|
|
C
|
B:ILE624
|
4.7
|
40.5
|
1.0
|
|
O
|
B:THR625
|
4.7
|
36.0
|
1.0
|
|
CD
|
B:LYS684
|
4.9
|
36.0
|
1.0
|
|
C
|
B:GLY626
|
4.9
|
35.0
|
1.0
|
|
N
|
B:ASP627
|
4.9
|
34.4
|
1.0
|
|
CA
|
B:ASP351
|
5.0
|
35.0
|
1.0
|
|
N
|
B:LYS352
|
5.0
|
36.2
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 4bew
Go back to
Fluorine Binding Sites List in 4bew
Fluorine binding site 6 out
of 6 in the Serca Bound to Phosphate Analogue
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Serca Bound to Phosphate Analogue within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1950
b:35.1
occ:1.00
|
F3
|
B:MGF1950
|
0.0
|
35.1
|
1.0
|
|
MG
|
B:MGF1950
|
1.8
|
42.0
|
1.0
|
|
OD1
|
B:ASP351
|
2.3
|
26.5
|
1.0
|
|
OG1
|
B:THR625
|
2.6
|
37.5
|
1.0
|
|
N
|
B:LYS352
|
2.7
|
36.2
|
1.0
|
|
N
|
B:THR353
|
2.8
|
40.2
|
1.0
|
|
F1
|
B:MGF1950
|
2.9
|
35.8
|
1.0
|
|
O
|
B:HOH1951
|
2.9
|
44.1
|
1.0
|
|
F2
|
B:MGF1950
|
2.9
|
34.6
|
1.0
|
|
CB
|
B:THR625
|
3.1
|
34.8
|
1.0
|
|
CA
|
B:LYS352
|
3.2
|
36.6
|
1.0
|
|
CB
|
B:LYS352
|
3.3
|
36.3
|
1.0
|
|
CG
|
B:ASP351
|
3.3
|
34.6
|
1.0
|
|
C
|
B:LYS352
|
3.4
|
38.9
|
1.0
|
|
CA
|
B:THR625
|
3.5
|
29.5
|
1.0
|
|
C
|
B:ASP351
|
3.8
|
38.6
|
1.0
|
|
OG1
|
B:THR353
|
3.8
|
38.6
|
1.0
|
|
CA
|
B:THR353
|
3.9
|
41.3
|
1.0
|
|
CB
|
B:THR353
|
3.9
|
39.9
|
1.0
|
|
OD2
|
B:ASP351
|
3.9
|
35.6
|
1.0
|
|
N
|
B:GLY626
|
4.1
|
28.3
|
1.0
|
|
CA
|
B:ASP351
|
4.1
|
35.0
|
1.0
|
|
O
|
B:ILE624
|
4.3
|
43.8
|
1.0
|
|
CB
|
B:ASP351
|
4.3
|
32.0
|
1.0
|
|
C
|
B:THR625
|
4.3
|
31.7
|
1.0
|
|
CG
|
B:LYS352
|
4.3
|
30.9
|
1.0
|
|
OE2
|
B:GLU183
|
4.4
|
44.3
|
1.0
|
|
MG
|
B:MG1002
|
4.4
|
37.2
|
1.0
|
|
CG2
|
B:THR625
|
4.5
|
23.8
|
1.0
|
|
O
|
B:LYS352
|
4.5
|
39.2
|
1.0
|
|
O
|
B:THR353
|
4.6
|
39.9
|
1.0
|
|
NZ
|
B:LYS684
|
4.6
|
34.5
|
1.0
|
|
N
|
B:THR625
|
4.6
|
34.7
|
1.0
|
|
CE
|
B:LYS352
|
4.6
|
36.7
|
1.0
|
|
C
|
B:THR353
|
4.7
|
37.2
|
1.0
|
|
C
|
B:ILE624
|
4.8
|
40.5
|
1.0
|
|
O
|
B:ASP351
|
4.9
|
39.6
|
1.0
|
|
N
|
B:ASP627
|
4.9
|
34.4
|
1.0
|
|
CD
|
B:LYS352
|
5.0
|
34.8
|
1.0
|
|
Reference:
D.Mattle,
N.D.Drachmann,
X.Y.Liu,
P.Gourdon,
B.P.Pedersen,
P.Morth,
J.Wang,
P.Nissen.
Serca Bound to Phosphate Analogue To Be Published.
Page generated: Thu Aug 1 00:12:35 2024
|
