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Fluorine in PDB 3fgo: Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp

Enzymatic activity of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp

All present enzymatic activity of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp:
3.6.3.8;

Protein crystallography data

The structure of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp, PDB code: 3fgo was solved by M.Laursen, M.Bublitz, K.Moncoq, C.Olesen, J.V.Moller, H.S.Young, P.Nissen, J.P.Morth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.93 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 101.427, 108.872, 274.308, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21.7

Other elements in 3fgo:

The structure of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Potassium (K) 2 atoms
Manganese (Mn) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp (pdb code 3fgo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp, PDB code: 3fgo:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3fgo

Go back to Fluorine Binding Sites List in 3fgo
Fluorine binding site 1 out of 8 in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:42.5
occ:1.00
 F1 A:MF41003 0.0 42.5 1.0
MG A:MF41003 1.9 33.6 1.0
ND2 A:ASN706 2.7 31.5 1.0
NZ A:LYS684 2.7 28.6 1.0
OD1 A:ASP351 2.8 37.2 1.0
N A:GLY626 2.8 35.1 1.0
F2 A:MF41003 2.9 47.5 1.0
O A:THR181 3.3 40.0 1.0
F3 A:MF41003 3.4 40.8 1.0
CE A:LYS684 3.4 33.1 1.0
F4 A:MF41003 3.5 40.1 1.0
CA A:GLY626 3.6 32.8 1.0
C A:THR625 3.6 30.1 1.0
CA A:THR625 3.6 27.6 1.0
CG A:ASN706 3.8 35.7 1.0
CG A:ASP351 4.0 41.4 1.0
O A:HOH1073 4.0 38.4 1.0
C A:THR181 4.1 28.6 1.0
O A:ILE624 4.1 35.8 1.0
OD1 A:ASN706 4.1 38.4 1.0
OG1 A:THR625 4.2 31.4 1.0
O A:HOH1011 4.3 33.5 1.0
CA A:GLY182 4.3 21.8 1.0
OD1 A:ASP707 4.4 40.9 1.0
CB A:THR625 4.5 33.1 1.0
N A:GLY182 4.5 27.4 1.0
OD2 A:ASP351 4.6 36.7 1.0
N A:THR625 4.7 32.0 1.0
O A:THR625 4.8 33.4 1.0
C A:GLY626 4.8 34.9 1.0
C A:ILE624 4.8 32.0 1.0
MG A:MG1002 4.8 36.0 1.0
CD A:LYS684 4.8 33.9 1.0
N A:ASP627 4.9 31.0 1.0
CB A:ASP351 5.0 40.5 1.0

Fluorine binding site 2 out of 8 in 3fgo

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Fluorine binding site 2 out of 8 in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:47.5
occ:1.00
 F2 A:MF41003 0.0 47.5 1.0
MG A:MF41003 2.0 33.6 1.0
OE1 A:GLU183 2.6 36.8 1.0
O A:THR181 2.6 40.0 1.0
F1 A:MF41003 2.9 42.5 1.0
F4 A:MF41003 3.0 40.1 1.0
F3 A:MF41003 3.0 40.8 1.0
N A:GLY626 3.4 35.1 1.0
OG1 A:THR625 3.4 31.4 1.0
CD A:GLU183 3.4 34.5 1.0
N A:ASP627 3.6 31.0 1.0
CG A:GLU183 3.7 25.6 1.0
OG1 A:THR353 3.7 33.3 1.0
C A:THR181 3.7 28.6 1.0
CA A:GLY182 3.7 21.8 1.0
CA A:GLY626 3.8 32.8 1.0
C A:GLY182 3.8 35.0 1.0
CB A:THR353 3.8 28.5 1.0
N A:GLU183 3.9 32.3 1.0
C A:GLY626 4.0 34.9 1.0
CB A:ASP627 4.2 39.0 1.0
N A:GLY182 4.2 27.4 1.0
OD1 A:ASP351 4.2 37.2 1.0
O A:GLY182 4.4 33.8 1.0
CA A:ASP627 4.4 35.0 1.0
C A:THR625 4.4 30.1 1.0
CB A:THR625 4.5 33.1 1.0
OE2 A:GLU183 4.5 46.0 1.0
CA A:GLU183 4.6 32.6 1.0
N A:THR353 4.6 32.4 1.0
CA A:THR625 4.6 27.6 1.0
CG2 A:THR353 4.7 14.0 1.0
CB A:GLU183 4.7 28.2 1.0
ND2 A:ASN706 4.8 31.5 1.0
CA A:THR353 4.9 34.9 1.0
O A:GLY626 4.9 42.3 1.0
MG A:MG1002 5.0 36.0 1.0
CA A:THR181 5.0 30.6 1.0

Fluorine binding site 3 out of 8 in 3fgo

Go back to Fluorine Binding Sites List in 3fgo
Fluorine binding site 3 out of 8 in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:40.8
occ:1.00
 F3 A:MF41003 0.0 40.8 1.0
MG A:MF41003 2.0 33.6 1.0
OG1 A:THR625 2.6 31.4 1.0
OD1 A:ASP351 2.7 37.2 1.0
N A:THR353 2.7 32.4 1.0
N A:LYS352 2.8 28.6 1.0
F2 A:MF41003 3.0 47.5 1.0
CB A:THR625 3.1 33.1 1.0
CB A:LYS352 3.1 30.8 1.0
CA A:LYS352 3.2 30.6 1.0
F4 A:MF41003 3.3 40.1 1.0
F1 A:MF41003 3.4 42.5 1.0
C A:LYS352 3.4 33.9 1.0
CG A:ASP351 3.4 41.4 1.0
CA A:THR625 3.5 27.6 1.0
OG1 A:THR353 3.7 33.3 1.0
CB A:THR353 3.8 28.5 1.0
CA A:THR353 3.8 34.9 1.0
OD2 A:ASP351 3.9 36.7 1.0
C A:ASP351 3.9 39.9 1.0
N A:GLY626 4.1 35.1 1.0
CG A:LYS352 4.1 32.1 1.0
O A:ILE624 4.2 35.8 1.0
CA A:ASP351 4.3 38.3 1.0
C A:THR625 4.3 30.1 1.0
OE1 A:GLU183 4.4 36.8 1.0
CB A:ASP351 4.5 40.5 1.0
CG2 A:THR625 4.5 28.6 1.0
CE A:LYS352 4.5 39.2 1.0
O A:LYS352 4.5 40.0 1.0
N A:THR625 4.6 32.0 1.0
NZ A:LYS684 4.7 28.6 1.0
C A:ILE624 4.7 32.0 1.0
MG A:MG1002 4.8 36.0 1.0
O A:THR353 4.8 33.7 1.0
CD A:LYS352 4.8 38.2 1.0
C A:THR353 4.8 34.1 1.0
NZ A:LYS352 4.8 38.2 1.0
O A:ASP351 4.9 41.4 1.0
N A:ASP627 4.9 31.0 1.0

Fluorine binding site 4 out of 8 in 3fgo

Go back to Fluorine Binding Sites List in 3fgo
Fluorine binding site 4 out of 8 in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:40.1
occ:1.00
 F4 A:MF41003 0.0 40.1 1.0
MG A:MG1002 2.0 36.0 1.0
MG A:MF41003 2.0 33.6 1.0
O A:HOH1074 2.8 34.9 1.0
OD2 A:ASP351 2.8 36.7 1.0
OD1 A:ASP351 2.9 37.2 1.0
O A:HOH1073 2.9 38.4 1.0
O A:THR353 3.0 33.7 1.0
F2 A:MF41003 3.0 47.5 1.0
CB A:THR353 3.2 28.5 1.0
CG A:ASP351 3.2 41.4 1.0
F3 A:MF41003 3.3 40.8 1.0
CA A:GLY182 3.4 21.8 1.0
F1 A:MF41003 3.5 42.5 1.0
CA A:THR353 3.6 34.9 1.0
N A:THR353 3.7 32.4 1.0
C A:THR353 3.7 34.1 1.0
O A:GLY182 3.7 33.8 1.0
C A:GLY182 3.8 35.0 1.0
CG2 A:THR353 3.9 14.0 1.0
OD1 A:ASP703 4.0 49.2 1.0
OG1 A:THR353 4.1 33.3 1.0
O A:THR181 4.4 40.0 1.0
OE1 A:GLU183 4.5 36.8 1.0
N A:GLY182 4.6 27.4 1.0
C A:LYS352 4.6 33.9 1.0
OD1 A:ASN706 4.7 38.4 1.0
CB A:ASP351 4.7 40.5 1.0
N A:GLU183 4.7 32.3 1.0
ND2 A:ASN706 4.8 31.5 1.0
OD2 A:ASP703 4.9 46.4 1.0
CG A:ASP703 4.9 43.7 1.0
N A:LYS352 4.9 28.6 1.0
C A:THR181 4.9 28.6 1.0
N A:GLY354 5.0 36.0 1.0
OD2 A:ASP707 5.0 46.9 1.0

Fluorine binding site 5 out of 8 in 3fgo

Go back to Fluorine Binding Sites List in 3fgo
Fluorine binding site 5 out of 8 in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:36.6
occ:1.00
 F1 B:MF41003 0.0 36.6 1.0
MG B:MF41003 2.0 35.8 1.0
NZ B:LYS684 2.6 33.5 1.0
N B:GLY626 2.7 27.5 1.0
OD1 B:ASP351 2.7 28.1 1.0
ND2 B:ASN706 2.8 30.7 1.0
F2 B:MF41003 3.0 52.4 1.0
CE B:LYS684 3.3 31.2 1.0
F3 B:MF41003 3.3 33.2 1.0
CA B:THR625 3.4 31.3 1.0
O B:THR181 3.5 37.8 1.0
F4 B:MF41003 3.5 33.7 1.0
C B:THR625 3.5 30.3 1.0
CA B:GLY626 3.7 32.6 1.0
CG B:ASP351 3.9 36.8 1.0
O B:ILE624 4.0 44.2 1.0
CG B:ASN706 4.0 38.7 1.0
OG1 B:THR625 4.0 36.4 1.0
O B:HOH1106 4.2 46.6 1.0
C B:THR181 4.2 32.8 1.0
CB B:THR625 4.2 31.6 1.0
OD1 B:ASP707 4.3 42.7 1.0
OD1 B:ASN706 4.3 40.8 1.0
O B:HOH1070 4.4 34.0 1.0
N B:THR625 4.4 34.2 1.0
CA B:GLY182 4.5 29.4 1.0
C B:ILE624 4.6 39.6 1.0
O B:THR625 4.6 32.7 1.0
OD2 B:ASP351 4.6 39.3 1.0
N B:GLY182 4.7 34.0 1.0
CD B:LYS684 4.7 37.6 1.0
CB B:ASP351 4.8 35.6 1.0
MG B:MG1002 4.9 36.7 1.0
C B:GLY626 4.9 37.1 1.0
N B:ASP627 4.9 35.8 1.0

Fluorine binding site 6 out of 8 in 3fgo

Go back to Fluorine Binding Sites List in 3fgo
Fluorine binding site 6 out of 8 in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:52.4
occ:1.00
 F2 B:MF41003 0.0 52.4 1.0
MG B:MF41003 2.0 35.8 1.0
OE1 B:GLU183 2.5 44.7 1.0
O B:THR181 2.6 37.8 1.0
F1 B:MF41003 3.0 36.6 1.0
F3 B:MF41003 3.0 33.2 1.0
F4 B:MF41003 3.0 33.7 1.0
OG1 B:THR625 3.2 36.4 1.0
N B:GLY626 3.3 27.5 1.0
N B:ASP627 3.4 35.8 1.0
CD B:GLU183 3.4 42.0 1.0
CA B:GLY626 3.6 32.6 1.0
CG B:GLU183 3.6 32.8 1.0
C B:THR181 3.7 32.8 1.0
OG1 B:THR353 3.8 34.9 1.0
CA B:GLY182 3.8 29.4 1.0
C B:GLY626 3.8 37.1 1.0
C B:GLY182 3.9 35.9 1.0
CB B:THR353 4.0 35.5 1.0
N B:GLU183 4.1 33.1 1.0
OD1 B:ASP351 4.2 28.1 1.0
CB B:ASP627 4.2 30.5 1.0
N B:GLY182 4.2 34.0 1.0
C B:THR625 4.3 30.3 1.0
CA B:ASP627 4.3 32.8 1.0
O B:GLY182 4.3 39.9 1.0
CB B:THR625 4.4 31.6 1.0
CA B:THR625 4.5 31.3 1.0
OE2 B:GLU183 4.5 46.8 1.0
N B:THR353 4.7 36.5 1.0
ND2 B:ASN706 4.7 30.7 1.0
CB B:GLU183 4.7 25.9 1.0
CA B:GLU183 4.7 32.8 1.0
O B:GLY626 4.9 35.3 1.0
CA B:THR353 5.0 38.8 1.0
MG B:MG1002 5.0 36.7 1.0
CA B:THR181 5.0 31.4 1.0

Fluorine binding site 7 out of 8 in 3fgo

Go back to Fluorine Binding Sites List in 3fgo
Fluorine binding site 7 out of 8 in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:33.2
occ:1.00
 F3 B:MF41003 0.0 33.2 1.0
MG B:MF41003 1.9 35.8 1.0
OG1 B:THR625 2.5 36.4 1.0
OD1 B:ASP351 2.5 28.1 1.0
N B:LYS352 2.7 34.4 1.0
N B:THR353 2.7 36.5 1.0
CB B:THR625 3.0 31.6 1.0
CB B:LYS352 3.0 35.3 1.0
F2 B:MF41003 3.0 52.4 1.0
CA B:LYS352 3.1 35.7 1.0
F4 B:MF41003 3.2 33.7 1.0
C B:LYS352 3.3 37.7 1.0
F1 B:MF41003 3.3 36.6 1.0
CG B:ASP351 3.4 36.8 1.0
CA B:THR625 3.5 31.3 1.0
C B:ASP351 3.8 38.1 1.0
OG1 B:THR353 3.8 34.9 1.0
CA B:THR353 3.8 38.8 1.0
CB B:THR353 3.8 35.5 1.0
OD2 B:ASP351 4.0 39.3 1.0
CG B:LYS352 4.1 33.5 1.0
CA B:ASP351 4.1 33.9 1.0
N B:GLY626 4.2 27.5 1.0
O B:ILE624 4.3 44.2 1.0
OE1 B:GLU183 4.3 44.7 1.0
CB B:ASP351 4.4 35.6 1.0
C B:THR625 4.4 30.3 1.0
CG2 B:THR625 4.4 20.6 1.0
O B:LYS352 4.4 37.4 1.0
CE B:LYS352 4.5 35.2 1.0
O B:THR353 4.6 40.3 1.0
N B:THR625 4.6 34.2 1.0
MG B:MG1002 4.6 36.7 1.0
C B:THR353 4.7 36.0 1.0
O B:ASP351 4.8 39.5 1.0
NZ B:LYS684 4.8 33.5 1.0
C B:ILE624 4.8 39.6 1.0
CD B:LYS352 4.9 35.0 1.0
N B:ASP627 5.0 35.8 1.0
NZ B:LYS352 5.0 33.9 1.0

Fluorine binding site 8 out of 8 in 3fgo

Go back to Fluorine Binding Sites List in 3fgo
Fluorine binding site 8 out of 8 in the Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the E2 Magnesium Fluoride Complex of the (Sr) CA2+-Atpase with Bound Cpa and Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:33.7
occ:1.00
 F4 B:MF41003 0.0 33.7 1.0
MG B:MG1002 1.9 36.7 1.0
MG B:MF41003 2.0 35.8 1.0
OD1 B:ASP351 2.7 28.1 1.0
OD2 B:ASP351 2.9 39.3 1.0
O B:THR353 2.9 40.3 1.0
O B:HOH1107 3.0 39.3 1.0
O B:HOH1106 3.0 46.6 1.0
F2 B:MF41003 3.0 52.4 1.0
CG B:ASP351 3.1 36.8 1.0
F3 B:MF41003 3.2 33.2 1.0
CB B:THR353 3.3 35.5 1.0
CA B:GLY182 3.4 29.4 1.0
F1 B:MF41003 3.5 36.6 1.0
O B:GLY182 3.6 39.9 1.0
N B:THR353 3.7 36.5 1.0
C B:THR353 3.7 36.0 1.0
CA B:THR353 3.7 38.8 1.0
C B:GLY182 3.8 35.9 1.0
OD1 B:ASP703 4.1 45.7 1.0
OG1 B:THR353 4.1 34.9 1.0
CG2 B:THR353 4.2 35.2 1.0
O B:THR181 4.4 37.8 1.0
OE1 B:GLU183 4.4 44.7 1.0
C B:LYS352 4.6 37.7 1.0
N B:GLY182 4.6 34.0 1.0
OD1 B:ASN706 4.6 40.8 1.0
CB B:ASP351 4.7 35.6 1.0
ND2 B:ASN706 4.7 30.7 1.0
N B:GLU183 4.8 33.1 1.0
N B:LYS352 4.9 34.4 1.0
C B:THR181 4.9 32.8 1.0
N B:GLY354 5.0 32.9 1.0
OD2 B:ASP707 5.0 43.5 1.0

Reference:

M.Laursen, M.Bublitz, K.Moncoq, C.Olesen, J.V.Moeller, H.S.Young, P.Nissen, J.P.Morth. Cyclopiazonic Acid Is Complexed to A Divalent Metal Ion When Bound to the Sarcoplasmic Reticulum CA2+-Atpase. J.Biol.Chem. 2009.
ISSN: ESSN 1083-351X
PubMed: 19289472
DOI: 10.1074/JBC.C900031200
Page generated: Wed Jul 31 18:31:39 2024

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