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Fluorine in PDB 3b9r: Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin

Enzymatic activity of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin

All present enzymatic activity of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin:
3.6.3.8;

Protein crystallography data

The structure of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin, PDB code: 3b9r was solved by C.Olesen, M.Picard, A.M.L.Winther, J.P.Morth, J.V.Moller, P.Nissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.99 / 3.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 131.980, 94.430, 136.180, 90.00, 107.79, 90.00
R / Rfree (%) 18.5 / 23.5

Other elements in 3b9r:

The structure of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Aluminium (Al) 2 atoms
Potassium (K) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin (pdb code 3b9r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin, PDB code: 3b9r:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3b9r

Go back to Fluorine Binding Sites List in 3b9r
Fluorine binding site 1 out of 8 in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F995

b:49.3
occ:1.00
 F1 A:ALF995 0.0 49.3 1.0
AL A:ALF995 1.8 50.2 1.0
F4 A:ALF995 2.5 47.6 1.0
F3 A:ALF995 2.5 48.1 1.0
O A:HOH1001 2.6 58.6 1.0
OG1 A:THR625 2.6 33.5 1.0
OD1 A:ASP351 2.6 54.5 1.0
N A:LYS352 2.7 34.8 1.0
N A:THR353 2.8 52.9 1.0
CB A:LYS352 3.1 28.4 1.0
CA A:LYS352 3.2 41.7 1.0
CB A:THR625 3.4 41.7 1.0
C A:LYS352 3.4 49.5 1.0
CG A:ASP351 3.5 49.5 1.0
F2 A:ALF995 3.6 18.5 1.0
CA A:THR625 3.7 45.2 1.0
C A:ASP351 3.8 50.3 1.0
CA A:THR353 3.9 38.0 1.0
CB A:THR353 3.9 41.8 1.0
OE2 A:GLU183 4.0 59.0 1.0
OG1 A:THR353 4.1 58.9 1.0
OD2 A:ASP351 4.2 55.4 1.0
CA A:ASP351 4.2 45.9 1.0
N A:GLY626 4.3 45.1 1.0
CG A:LYS352 4.3 36.3 1.0
CB A:ASP351 4.4 42.4 1.0
O A:THR353 4.5 50.5 1.0
C A:THR625 4.5 46.6 1.0
O A:ILE624 4.5 47.6 1.0
MG A:MG996 4.6 23.8 1.0
NZ A:LYS684 4.6 41.3 1.0
O A:LYS352 4.6 35.3 1.0
C A:THR353 4.7 48.9 1.0
CE A:LYS352 4.7 34.1 1.0
N A:THR625 4.8 52.5 1.0
CG2 A:THR625 4.8 41.6 1.0
CD A:LYS352 4.8 44.2 1.0
O A:ASP351 4.9 57.7 1.0
O A:HOH999 5.0 41.4 1.0

Fluorine binding site 2 out of 8 in 3b9r

Go back to Fluorine Binding Sites List in 3b9r
Fluorine binding site 2 out of 8 in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F995

b:18.5
occ:1.00
 F2 A:ALF995 0.0 18.5 1.0
AL A:ALF995 1.8 50.2 1.0
O A:HOH999 2.3 41.4 1.0
F3 A:ALF995 2.5 48.1 1.0
O A:HOH1001 2.6 58.6 1.0
F4 A:ALF995 2.6 47.6 1.0
OD1 A:ASP351 2.7 54.5 1.0
ND2 A:ASN706 2.9 47.4 1.0
CA A:GLY182 3.1 25.7 1.0
OD1 A:ASN706 3.3 19.6 1.0
MG A:MG996 3.4 23.8 1.0
NZ A:LYS684 3.5 41.3 1.0
F1 A:ALF995 3.6 49.3 1.0
CG A:ASN706 3.6 43.8 1.0
O A:THR181 3.6 42.2 1.0
CG A:ASP351 3.8 49.5 1.0
N A:GLY182 3.8 34.1 1.0
C A:GLY182 3.9 50.2 1.0
O A:GLY182 4.0 51.2 1.0
C A:THR181 4.0 50.9 1.0
OD2 A:ASP351 4.3 55.4 1.0
N A:GLY626 4.4 45.1 1.0
OD1 A:ASP707 4.5 53.7 1.0
OD2 A:ASP707 4.5 58.2 1.0
CE A:LYS684 4.8 46.4 1.0
CG A:ASP707 4.8 59.2 1.0
CB A:ASP351 4.8 42.4 1.0
N A:GLU183 4.9 58.0 1.0
OE2 A:GLU183 4.9 59.0 1.0

Fluorine binding site 3 out of 8 in 3b9r

Go back to Fluorine Binding Sites List in 3b9r
Fluorine binding site 3 out of 8 in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F995

b:48.1
occ:1.00
 F3 A:ALF995 0.0 48.1 1.0
AL A:ALF995 1.8 50.2 1.0
N A:GLY626 2.4 45.1 1.0
F2 A:ALF995 2.5 18.5 1.0
F1 A:ALF995 2.5 49.3 1.0
O A:HOH1001 2.7 58.6 1.0
NZ A:LYS684 2.8 41.3 1.0
CA A:THR625 2.8 45.2 1.0
OD1 A:ASP351 3.0 54.5 1.0
C A:THR625 3.0 46.6 1.0
OG1 A:THR625 3.3 33.5 1.0
F4 A:ALF995 3.6 47.6 1.0
CB A:THR625 3.6 41.7 1.0
CA A:GLY626 3.6 41.7 1.0
O A:ILE624 3.6 47.6 1.0
CE A:LYS684 3.7 46.4 1.0
ND2 A:ASN706 3.9 47.4 1.0
N A:THR625 4.0 52.5 1.0
O A:THR181 4.1 42.2 1.0
CG A:ASP351 4.2 49.5 1.0
O A:THR625 4.2 51.7 1.0
C A:ILE624 4.2 51.3 1.0
N A:ASP627 4.4 30.1 1.0
O A:HOH999 4.5 41.4 1.0
N A:LYS352 4.5 34.8 1.0
C A:GLY626 4.5 45.6 1.0
CA A:ASP351 4.8 45.9 1.0
CB A:ASP351 4.8 42.4 1.0
OE2 A:GLU183 4.9 59.0 1.0
CG2 A:THR625 4.9 41.6 1.0

Fluorine binding site 4 out of 8 in 3b9r

Go back to Fluorine Binding Sites List in 3b9r
Fluorine binding site 4 out of 8 in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F995

b:47.6
occ:1.00
 F4 A:ALF995 0.0 47.6 1.0
AL A:ALF995 1.8 50.2 1.0
OD1 A:ASP351 2.2 54.5 1.0
MG A:MG996 2.3 23.8 1.0
O A:HOH1001 2.4 58.6 1.0
F1 A:ALF995 2.5 49.3 1.0
F2 A:ALF995 2.6 18.5 1.0
O A:THR353 2.7 50.5 1.0
N A:THR353 2.9 52.9 1.0
CG A:ASP351 2.9 49.5 1.0
OD2 A:ASP351 3.0 55.4 1.0
CB A:THR353 3.1 41.8 1.0
O A:HOH999 3.2 41.4 1.0
CA A:THR353 3.3 38.0 1.0
C A:THR353 3.3 48.9 1.0
F3 A:ALF995 3.6 48.1 1.0
O A:GLY182 3.7 51.2 1.0
O A:HOH1000 3.8 68.8 1.0
C A:LYS352 4.0 49.5 1.0
CG2 A:THR353 4.0 34.3 1.0
OG1 A:THR353 4.1 58.9 1.0
OE2 A:GLU183 4.1 59.0 1.0
N A:LYS352 4.1 34.8 1.0
C A:GLY182 4.3 50.2 1.0
CB A:ASP351 4.4 42.4 1.0
CA A:GLY182 4.4 25.7 1.0
CA A:LYS352 4.5 41.7 1.0
OD2 A:ASP703 4.6 45.6 1.0
N A:GLY354 4.7 51.9 1.0
C A:ASP351 4.8 50.3 1.0
OG1 A:THR625 4.8 33.5 1.0
O A:LYS352 4.9 35.3 1.0
CD A:GLU183 4.9 65.5 1.0
CA A:ASP351 4.9 45.9 1.0

Fluorine binding site 5 out of 8 in 3b9r

Go back to Fluorine Binding Sites List in 3b9r
Fluorine binding site 5 out of 8 in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F995

b:60.2
occ:1.00
 F1 B:ALF995 0.0 60.2 1.0
AL B:ALF995 1.8 69.7 1.0
O B:HOH1001 2.3 39.8 1.0
F3 B:ALF995 2.5 42.6 1.0
F4 B:ALF995 2.6 61.1 1.0
N B:GLY626 2.6 59.3 1.0
OD1 B:ASP351 2.7 69.0 1.0
CA B:THR625 2.7 72.7 1.0
NZ B:LYS684 2.8 56.4 1.0
C B:THR625 3.1 76.8 1.0
OG1 B:THR625 3.1 56.2 1.0
CE B:LYS684 3.5 61.2 1.0
O B:ILE624 3.5 84.1 1.0
CB B:THR625 3.5 62.2 1.0
F2 B:ALF995 3.5 50.6 1.0
CA B:GLY626 3.8 56.2 1.0
N B:THR625 3.8 75.0 1.0
CG B:ASP351 3.9 66.5 1.0
O B:THR181 4.0 54.8 1.0
C B:ILE624 4.1 84.2 1.0
O B:THR625 4.3 81.1 1.0
N B:LYS352 4.4 59.7 1.0
ND2 B:ASN706 4.4 54.7 1.0
N B:ASP627 4.6 74.7 1.0
CB B:ASP351 4.6 69.6 1.0
CG2 B:THR625 4.7 61.2 1.0
CA B:ASP351 4.7 78.0 1.0
C B:GLY626 4.7 66.9 1.0
OE2 B:GLU183 4.7 72.9 1.0
O B:HOH1000 4.8 49.1 1.0
OD2 B:ASP351 4.8 56.2 1.0
C B:THR181 4.9 55.5 1.0
CD B:LYS684 5.0 61.4 1.0
CA B:GLY182 5.0 58.5 1.0

Fluorine binding site 6 out of 8 in 3b9r

Go back to Fluorine Binding Sites List in 3b9r
Fluorine binding site 6 out of 8 in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F995

b:50.6
occ:1.00
 F2 B:ALF995 0.0 50.6 1.0
AL B:ALF995 1.8 69.7 1.0
MG B:MG996 2.2 43.1 1.0
F4 B:ALF995 2.4 61.1 1.0
F3 B:ALF995 2.6 42.6 1.0
OD1 B:ASP351 2.6 69.0 1.0
O B:HOH1001 2.8 39.8 1.0
OD2 B:ASP351 3.0 56.2 1.0
O B:HOH1000 3.0 49.1 1.0
CG B:ASP351 3.1 66.5 1.0
O B:THR353 3.2 57.8 1.0
CB B:THR353 3.3 53.1 1.0
O B:HOH999 3.4 46.7 1.0
O B:GLY182 3.4 56.8 1.0
F1 B:ALF995 3.5 60.2 1.0
CA B:GLY182 3.6 58.5 1.0
N B:THR353 3.6 70.3 1.0
CA B:THR353 3.8 52.9 1.0
C B:THR353 3.8 62.0 1.0
C B:GLY182 3.8 55.1 1.0
OG1 B:THR353 3.9 68.1 1.0
OE2 B:GLU183 4.0 72.9 1.0
OD2 B:ASP703 4.3 73.0 1.0
C B:LYS352 4.4 70.4 1.0
CG2 B:THR353 4.4 57.2 1.0
N B:LYS352 4.4 59.7 1.0
CB B:ASP351 4.6 69.6 1.0
O B:THR181 4.6 54.8 1.0
NZ B:LYS684 4.8 56.4 1.0
N B:GLY182 4.8 53.6 1.0
CA B:LYS352 4.9 65.2 1.0
C B:ASP351 4.9 77.1 1.0
CD B:GLU183 4.9 74.9 1.0

Fluorine binding site 7 out of 8 in 3b9r

Go back to Fluorine Binding Sites List in 3b9r
Fluorine binding site 7 out of 8 in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F995

b:42.6
occ:1.00
 F3 B:ALF995 0.0 42.6 1.0
AL B:ALF995 1.8 69.7 1.0
F1 B:ALF995 2.5 60.2 1.0
F2 B:ALF995 2.6 50.6 1.0
O B:HOH1001 2.6 39.8 1.0
O B:HOH1000 2.7 49.1 1.0
OD1 B:ASP351 2.7 69.0 1.0
CA B:GLY182 3.0 58.5 1.0
NZ B:LYS684 3.1 56.4 1.0
ND2 B:ASN706 3.1 54.7 1.0
O B:THR181 3.2 54.8 1.0
OD1 B:ASN706 3.2 45.7 1.0
F4 B:ALF995 3.5 61.1 1.0
CG B:ASN706 3.6 58.1 1.0
N B:GLY182 3.6 53.6 1.0
C B:THR181 3.6 55.5 1.0
CG B:ASP351 3.7 66.5 1.0
MG B:MG996 4.0 43.1 1.0
C B:GLY182 4.1 55.1 1.0
CE B:LYS684 4.1 61.2 1.0
OD2 B:ASP351 4.2 56.2 1.0
OD1 B:ASP707 4.3 67.0 1.0
O B:GLY182 4.4 56.8 1.0
N B:GLY626 4.4 59.3 1.0
OD2 B:ASP707 4.6 81.6 1.0
CG B:ASP707 4.7 74.0 1.0
CA B:THR181 4.9 56.5 1.0
CB B:ASP351 4.9 69.6 1.0
OE2 B:GLU183 4.9 72.9 1.0

Fluorine binding site 8 out of 8 in 3b9r

Go back to Fluorine Binding Sites List in 3b9r
Fluorine binding site 8 out of 8 in the Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Serca CA2+-Atpase E2 Aluminium Fluoride Complex Without Thapsigargin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F995

b:61.1
occ:1.00
 F4 B:ALF995 0.0 61.1 1.0
AL B:ALF995 1.8 69.7 1.0
F2 B:ALF995 2.4 50.6 1.0
O B:HOH1001 2.5 39.8 1.0
OD1 B:ASP351 2.5 69.0 1.0
F1 B:ALF995 2.6 60.2 1.0
N B:LYS352 2.7 59.7 1.0
OG1 B:THR625 2.8 56.2 1.0
N B:THR353 2.8 70.3 1.0
CA B:LYS352 3.2 65.2 1.0
CB B:LYS352 3.2 73.2 1.0
CG B:ASP351 3.3 66.5 1.0
C B:LYS352 3.4 70.4 1.0
F3 B:ALF995 3.5 42.6 1.0
C B:ASP351 3.6 77.1 1.0
OG1 B:THR353 3.7 68.1 1.0
OD2 B:ASP351 3.8 56.2 1.0
OE2 B:GLU183 3.8 72.9 1.0
CB B:THR353 3.8 53.1 1.0
CA B:THR353 3.8 52.9 1.0
CB B:THR625 3.9 62.2 1.0
CA B:THR625 4.0 72.7 1.0
CA B:ASP351 4.1 78.0 1.0
O B:THR353 4.2 57.8 1.0
CB B:ASP351 4.3 69.6 1.0
MG B:MG996 4.3 43.1 1.0
N B:GLY626 4.4 59.3 1.0
O B:LYS352 4.5 54.6 1.0
C B:THR353 4.5 62.0 1.0
CG B:LYS352 4.5 72.1 1.0
O B:ASP351 4.6 83.0 1.0
O B:ILE624 4.6 84.1 1.0
NZ B:LYS684 4.6 56.4 1.0
CE B:LYS352 4.8 69.3 1.0
C B:THR625 4.8 76.8 1.0
O B:HOH1000 5.0 49.1 1.0

Reference:

C.Olesen, M.Picard, A.M.L.Winther, C.Gyrup, J.P.Morth, C.Oxvig, J.V.Moller, P.Nissen. The Structural Basis of Calcium Transport By the Calcium Pump Nature V. 450 1036 2007.
ISSN: ISSN 0028-0836
PubMed: 18075584
DOI: 10.1038/NATURE06418
Page generated: Wed Jul 31 17:14:13 2024

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