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Fluorine in PDB 3fpb: The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp

Enzymatic activity of The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp

All present enzymatic activity of The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp:
3.6.3.8;

Protein crystallography data

The structure of The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp, PDB code: 3fpb was solved by K.Moncoq, J.P.Morth, M.Bublitz, M.Laursen, P.Nissen, H.S.Young, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.94 / 2.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 175.360, 69.870, 143.500, 90.00, 107.16, 90.00
R / Rfree (%) 18.3 / 23.1

Other elements in 3fpb:

The structure of The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms
Potassium (K) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp (pdb code 3fpb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp, PDB code: 3fpb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3fpb

Go back to Fluorine Binding Sites List in 3fpb
Fluorine binding site 1 out of 4 in the The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F996

b:43.8
occ:1.00
 F1 A:MF4996 0.0 43.8 1.0
MG A:MF4996 1.9 47.5 1.0
ND2 A:ASN706 2.7 29.1 1.0
NZ A:LYS684 2.7 36.5 1.0
N A:GLY626 2.7 35.6 1.0
OD1 A:ASP351 2.8 34.8 1.0
F2 A:MF4996 2.9 58.2 1.0
O A:THR181 3.3 40.7 1.0
F3 A:MF4996 3.4 38.2 1.0
F4 A:MF4996 3.5 34.6 1.0
CE A:LYS684 3.5 40.2 1.0
CA A:GLY626 3.6 35.4 1.0
CA A:THR625 3.6 40.3 1.0
C A:THR625 3.7 41.4 1.0
O A:ILE624 3.9 42.0 1.0
CG A:ASN706 3.9 30.4 1.0
O A:HOH1053 3.9 41.8 1.0
CG A:ASP351 4.0 43.9 1.0
OG1 A:THR625 4.0 39.5 1.0
C A:THR181 4.1 36.4 1.0
O A:HOH1052 4.3 38.2 1.0
CA A:GLY182 4.3 33.1 1.0
OD1 A:ASN706 4.4 39.6 1.0
OD1 A:ASP707 4.4 46.1 1.0
CB A:THR625 4.5 40.0 1.0
N A:GLY182 4.5 37.6 1.0
N A:THR625 4.6 45.1 1.0
C A:ILE624 4.6 44.7 1.0
C A:GLY626 4.8 39.4 1.0
MG A:MG995 4.8 37.5 1.0
CB A:ASP351 4.9 41.2 1.0
OD2 A:ASP351 4.9 54.3 1.0
O A:THR625 4.9 37.3 1.0
N A:ASP627 4.9 38.8 1.0
CD A:LYS684 4.9 45.5 1.0

Fluorine binding site 2 out of 4 in 3fpb

Go back to Fluorine Binding Sites List in 3fpb
Fluorine binding site 2 out of 4 in the The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F996

b:58.2
occ:1.00
 F2 A:MF4996 0.0 58.2 1.0
MG A:MF4996 2.0 47.5 1.0
OE1 A:GLU183 2.6 59.6 1.0
O A:THR181 2.7 40.7 1.0
F1 A:MF4996 2.9 43.8 1.0
F3 A:MF4996 3.0 38.2 1.0
F4 A:MF4996 3.0 34.6 1.0
OG1 A:THR625 3.3 39.5 1.0
CD A:GLU183 3.4 60.0 1.0
N A:GLY626 3.5 35.6 1.0
N A:ASP627 3.6 38.8 1.0
CA A:GLY182 3.7 33.1 1.0
CG A:GLU183 3.7 37.5 1.0
OG1 A:THR353 3.7 29.2 1.0
CA A:GLY626 3.8 35.4 1.0
C A:GLY182 3.8 39.5 1.0
C A:THR181 3.8 36.4 1.0
CB A:THR353 3.9 32.4 1.0
C A:GLY626 3.9 39.4 1.0
N A:GLU183 4.1 36.0 1.0
CB A:ASP627 4.1 40.7 1.0
O A:GLY182 4.1 30.9 1.0
OD1 A:ASP351 4.1 34.8 1.0
N A:GLY182 4.2 37.6 1.0
CA A:ASP627 4.4 39.2 1.0
C A:THR625 4.4 41.4 1.0
OE2 A:GLU183 4.4 58.9 1.0
CB A:THR625 4.5 40.0 1.0
CA A:THR625 4.6 40.3 1.0
ND2 A:ASN706 4.6 29.1 1.0
N A:THR353 4.7 40.5 1.0
CA A:GLU183 4.7 34.0 1.0
CB A:GLU183 4.7 34.8 1.0
CG2 A:THR353 4.8 28.2 1.0
CA A:THR353 4.9 35.1 1.0
O A:GLY626 4.9 38.2 1.0
MG A:MG995 5.0 37.5 1.0

Fluorine binding site 3 out of 4 in 3fpb

Go back to Fluorine Binding Sites List in 3fpb
Fluorine binding site 3 out of 4 in the The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F996

b:38.2
occ:1.00
 F3 A:MF4996 0.0 38.2 1.0
MG A:MF4996 2.0 47.5 1.0
OG1 A:THR625 2.4 39.5 1.0
N A:THR353 2.7 40.5 1.0
OD1 A:ASP351 2.7 34.8 1.0
N A:LYS352 2.8 34.4 1.0
F2 A:MF4996 3.0 58.2 1.0
CB A:LYS352 3.1 34.0 1.0
CA A:LYS352 3.1 38.0 1.0
F4 A:MF4996 3.2 34.6 1.0
CB A:THR625 3.2 40.0 1.0
C A:LYS352 3.4 48.1 1.0
F1 A:MF4996 3.4 43.8 1.0
CG A:ASP351 3.5 43.9 1.0
OG1 A:THR353 3.6 29.2 1.0
CA A:THR625 3.7 40.3 1.0
CB A:THR353 3.7 32.4 1.0
CA A:THR353 3.8 35.1 1.0
C A:ASP351 4.0 38.6 1.0
OD2 A:ASP351 4.0 54.3 1.0
CG A:LYS352 4.1 37.3 1.0
O A:ILE624 4.3 42.0 1.0
OE1 A:GLU183 4.3 59.6 1.0
N A:GLY626 4.3 35.6 1.0
CA A:ASP351 4.4 41.8 1.0
CE A:LYS352 4.4 38.2 1.0
C A:THR625 4.5 41.4 1.0
O A:THR353 4.6 44.8 1.0
CB A:ASP351 4.6 41.2 1.0
MG A:MG995 4.6 37.5 1.0
O A:LYS352 4.6 46.9 1.0
NZ A:LYS352 4.6 36.7 1.0
CG2 A:THR625 4.7 32.0 1.0
C A:THR353 4.7 41.7 1.0
N A:THR625 4.7 45.1 1.0
CD A:LYS352 4.8 40.1 1.0
C A:ILE624 4.9 44.7 1.0
NZ A:LYS684 4.9 36.5 1.0
O A:ASP351 5.0 39.0 1.0
N A:ASP627 5.0 38.8 1.0

Fluorine binding site 4 out of 4 in 3fpb

Go back to Fluorine Binding Sites List in 3fpb
Fluorine binding site 4 out of 4 in the The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Structure of Sarcoplasmic Reticulum CA2+-Atpase Bound to Cyclopiazonic Acid with Atp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F996

b:34.6
occ:1.00
 F4 A:MF4996 0.0 34.6 1.0
MG A:MG995 2.0 37.5 1.0
MG A:MF4996 2.0 47.5 1.0
OD1 A:ASP351 2.7 34.8 1.0
O A:HOH1063 2.7 34.1 1.0
O A:HOH1053 2.7 41.8 1.0
O A:THR353 2.9 44.8 1.0
F2 A:MF4996 3.0 58.2 1.0
OD2 A:ASP351 3.2 54.3 1.0
F3 A:MF4996 3.2 38.2 1.0
CB A:THR353 3.2 32.4 1.0
CG A:ASP351 3.3 43.9 1.0
CA A:GLY182 3.4 33.1 1.0
F1 A:MF4996 3.5 43.8 1.0
N A:THR353 3.6 40.5 1.0
O A:GLY182 3.6 30.9 1.0
C A:THR353 3.7 41.7 1.0
CA A:THR353 3.7 35.1 1.0
C A:GLY182 3.8 39.5 1.0
OD1 A:ASP703 3.9 56.0 1.0
CG2 A:THR353 4.1 28.2 1.0
OG1 A:THR353 4.2 29.2 1.0
O A:THR181 4.5 40.7 1.0
OE1 A:GLU183 4.5 59.6 1.0
C A:LYS352 4.6 48.1 1.0
N A:GLY182 4.7 37.6 1.0
ND2 A:ASN706 4.7 29.1 1.0
CB A:ASP351 4.8 41.2 1.0
OD2 A:ASP703 4.8 57.9 1.0
CG A:ASP703 4.8 51.2 1.0
OD2 A:ASP707 4.9 44.7 1.0
N A:GLU183 4.9 36.0 1.0
N A:LYS352 4.9 34.4 1.0
N A:GLY354 4.9 36.2 1.0
OD1 A:ASN706 5.0 39.6 1.0

Reference:

M.Laursen, M.Bublitz, K.Moncoq, C.Olesen, J.V.Moller, 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. V. 284 13513 2009.
ISSN: ISSN 0021-9258
PubMed: 19289472
DOI: 10.1074/JBC.C900031200
Page generated: Wed Jul 31 18:40:21 2024

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