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Fluorine in PDB 2ayl: 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen

Enzymatic activity of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen

All present enzymatic activity of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen:
1.14.99.1;

Protein crystallography data

The structure of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen, PDB code: 2ayl was solved by K.Gupta, B.S.Selinsky, P.J.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.33 / 2.00
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 98.931, 206.550, 221.553, 90.00, 90.00, 90.00
R / Rfree (%) 21.8 / 23.7

Other elements in 2ayl:

The structure of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen also contains other interesting chemical elements:

Manganese (Mn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen (pdb code 2ayl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen, PDB code: 2ayl:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2ayl

Go back to Fluorine Binding Sites List in 2ayl
Fluorine binding site 1 out of 4 in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:29.9
occ:0.50
 F A:FLP1701 0.0 29.9 0.5
C7 A:FLP1701 1.2 36.3 0.5
C11 A:FLP1701 1.4 29.6 0.5
C8 A:FLP1701 2.2 36.1 0.5
C6 A:FLP1701 2.3 36.4 0.5
C10 A:FLP1701 2.3 29.4 0.5
C6 A:FLP1701 2.4 29.6 0.5
C2 A:FLP1701 2.8 36.7 0.5
C2 A:FLP1701 2.9 30.0 0.5
C3 A:FLP1701 3.1 36.8 0.5
C3 A:FLP1701 3.1 30.1 0.5
OG A:SER530 3.1 25.6 0.5
CB A:SER530 3.2 24.5 0.5
CB A:SER530 3.2 23.3 0.5
C11 A:FLP1701 3.5 36.3 0.5
C9 A:FLP1701 3.5 36.5 0.5
CA A:ALA527 3.6 25.7 1.0
C9 A:FLP1701 3.6 29.8 0.5
C7 A:FLP1701 3.7 29.5 0.5
OG A:SER530 3.8 22.4 0.5
CG A:LEU531 3.9 24.7 1.0
O A:ALA527 3.9 25.0 1.0
CD2 A:LEU531 4.0 24.8 1.0
C1 A:FLP1701 4.0 36.6 0.5
C10 A:FLP1701 4.0 35.9 0.5
C1 A:FLP1701 4.1 29.8 0.5
CG1 A:VAL349 4.1 25.6 1.0
CB A:ALA527 4.2 25.2 1.0
C8 A:FLP1701 4.2 29.0 0.5
CG2 A:VAL349 4.2 25.6 1.0
C A:ALA527 4.2 24.4 1.0
C4 A:FLP1701 4.3 30.3 0.5
C4 A:FLP1701 4.3 37.0 0.5
N A:LEU531 4.3 23.9 1.0
N A:ALA527 4.4 25.9 1.0
O A:GLY526 4.4 27.8 1.0
CA A:SER530 4.4 23.9 0.5
CA A:SER530 4.5 23.1 0.5
CD1 A:LEU531 4.6 25.2 1.0
C A:SER530 4.6 23.9 0.5
C A:SER530 4.6 23.4 0.5
C A:GLY526 4.7 27.3 1.0
F A:FLP1701 4.7 36.5 0.5
CB A:VAL349 4.8 26.4 1.0
C12 A:FLP1701 4.9 30.0 0.5
C12 A:FLP1701 4.9 36.7 0.5
C A:FLP1701 5.0 36.8 0.5

Fluorine binding site 2 out of 4 in 2ayl

Go back to Fluorine Binding Sites List in 2ayl
Fluorine binding site 2 out of 4 in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:36.5
occ:0.50
 F A:FLP1701 0.0 36.5 0.5
C7 A:FLP1701 1.2 29.5 0.5
C11 A:FLP1701 1.4 36.3 0.5
C8 A:FLP1701 2.3 29.0 0.5
C6 A:FLP1701 2.3 29.6 0.5
C10 A:FLP1701 2.3 35.9 0.5
C6 A:FLP1701 2.4 36.4 0.5
C2 A:FLP1701 2.8 30.0 0.5
C2 A:FLP1701 2.9 36.7 0.5
C1 A:FLP1701 3.1 29.8 0.5
C1 A:FLP1701 3.2 36.6 0.5
C11 A:FLP1701 3.5 29.6 0.5
C9 A:FLP1701 3.6 29.8 0.5
C9 A:FLP1701 3.6 36.5 0.5
C7 A:FLP1701 3.7 36.3 0.5
CG1 A:ILE523 3.8 30.4 1.0
CD2 A:LEU352 3.9 37.5 1.0
CZ A:PHE518 3.9 29.8 1.0
CD1 A:LEU352 4.0 36.5 1.0
C3 A:FLP1701 4.0 30.1 0.5
C3 A:FLP1701 4.0 36.8 0.5
C10 A:FLP1701 4.0 29.4 0.5
C8 A:FLP1701 4.2 36.1 0.5
CG2 A:ILE523 4.2 28.7 1.0
CA A:ILE523 4.2 29.0 1.0
CE2 A:PHE518 4.3 30.0 1.0
C A:FLP1701 4.3 30.0 0.5
CB A:ILE523 4.3 29.6 1.0
C A:FLP1701 4.4 36.8 0.5
CG A:LEU352 4.4 35.5 1.0
CD1 A:ILE523 4.6 31.0 1.0
F A:FLP1701 4.7 29.9 0.5
CB A:LEU352 4.8 32.3 1.0
C12 A:FLP1701 4.9 36.7 0.5
C12 A:FLP1701 4.9 30.0 0.5
CA A:SER353 4.9 30.9 1.0
N A:SER353 4.9 29.9 1.0
C4 A:FLP1701 5.0 30.3 0.5

Fluorine binding site 3 out of 4 in 2ayl

Go back to Fluorine Binding Sites List in 2ayl
Fluorine binding site 3 out of 4 in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2701

b:25.5
occ:0.50
 F B:FLP2701 0.0 25.5 0.5
C7 B:FLP2701 1.2 37.8 0.5
C11 B:FLP2701 1.4 25.9 0.5
C8 B:FLP2701 2.2 37.5 0.5
C10 B:FLP2701 2.3 25.5 0.5
C6 B:FLP2701 2.4 37.9 0.5
C6 B:FLP2701 2.4 26.2 0.5
C2 B:FLP2701 2.9 37.9 0.5
C2 B:FLP2701 2.9 26.4 0.5
C3 B:FLP2701 3.0 26.7 0.5
C3 B:FLP2701 3.1 38.0 0.5
CB B:SER1530 3.2 43.2 0.5
OG B:SER1530 3.3 43.8 0.5
CB B:SER1530 3.3 15.5 0.5
C9 B:FLP2701 3.6 38.0 0.5
CA B:ALA1527 3.6 23.3 1.0
C11 B:FLP2701 3.6 38.1 0.5
C9 B:FLP2701 3.6 26.3 0.5
C7 B:FLP2701 3.7 26.4 0.5
CG B:LEU1531 3.9 27.7 1.0
OG B:SER1530 3.9 17.0 0.5
O B:ALA1527 3.9 23.0 1.0
CG1 B:VAL1349 4.0 24.2 1.0
CD2 B:LEU1531 4.1 26.9 1.0
C10 B:FLP2701 4.1 37.8 0.5
C1 B:FLP2701 4.1 38.1 0.5
CG2 B:VAL1349 4.1 23.7 1.0
CB B:ALA1527 4.1 23.3 1.0
C1 B:FLP2701 4.1 26.9 0.5
C8 B:FLP2701 4.2 25.9 0.5
C4 B:FLP2701 4.3 27.2 0.5
C B:ALA1527 4.3 22.9 1.0
N B:LEU1531 4.3 28.3 1.0
C4 B:FLP2701 4.3 38.3 0.5
N B:ALA1527 4.5 23.1 1.0
CA B:SER1530 4.5 43.5 0.5
O B:GLY1526 4.5 24.9 1.0
CA B:SER1530 4.5 16.2 0.5
C B:SER1530 4.6 43.5 0.5
CD1 B:LEU1531 4.7 26.8 1.0
C B:SER1530 4.7 16.2 0.5
CB B:VAL1349 4.8 24.5 1.0
F B:FLP2701 4.8 38.1 0.5
C B:GLY1526 4.8 25.0 1.0
C12 B:FLP2701 4.9 26.6 0.5
C12 B:FLP2701 4.9 38.1 0.5
CB B:LEU1531 5.0 26.7 1.0

Fluorine binding site 4 out of 4 in 2ayl

Go back to Fluorine Binding Sites List in 2ayl
Fluorine binding site 4 out of 4 in the 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX- Reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed with Flurbiprofen within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2701

b:38.1
occ:0.50
 F B:FLP2701 0.0 38.1 0.5
C7 B:FLP2701 1.2 26.4 0.5
C11 B:FLP2701 1.4 38.1 0.5
C8 B:FLP2701 2.3 25.9 0.5
C10 B:FLP2701 2.3 37.8 0.5
C6 B:FLP2701 2.4 26.2 0.5
C6 B:FLP2701 2.4 37.9 0.5
C2 B:FLP2701 2.9 26.4 0.5
C2 B:FLP2701 3.0 37.9 0.5
C1 B:FLP2701 3.0 26.9 0.5
C1 B:FLP2701 3.1 38.1 0.5
C9 B:FLP2701 3.6 26.3 0.5
C11 B:FLP2701 3.6 25.9 0.5
CG1 B:ILE1523 3.6 27.7 1.0
C9 B:FLP2701 3.6 38.0 0.5
C7 B:FLP2701 3.7 37.8 0.5
CD2 B:LEU1352 3.8 33.0 1.0
CA B:ILE1523 4.0 26.8 1.0
CG2 B:ILE1523 4.1 26.9 1.0
C3 B:FLP2701 4.1 38.0 0.5
C10 B:FLP2701 4.1 25.5 0.5
CZ B:PHE1518 4.1 30.8 1.0
C3 B:FLP2701 4.1 26.7 0.5
CB B:ILE1523 4.1 26.4 1.0
C8 B:FLP2701 4.2 37.5 0.5
CG B:LEU1352 4.3 31.4 1.0
C B:FLP2701 4.3 26.8 0.5
CE2 B:PHE1518 4.3 30.9 1.0
C B:FLP2701 4.3 38.0 0.5
CD1 B:ILE1523 4.5 29.4 1.0
F B:FLP2701 4.8 25.5 0.5
C12 B:FLP2701 4.9 38.1 0.5
O B:ILE1523 4.9 27.4 1.0
N B:ILE1523 4.9 26.9 1.0
C12 B:FLP2701 4.9 26.6 0.5
O B:MET1522 4.9 26.8 1.0
CA B:SER1353 5.0 27.2 1.0
C B:ILE1523 5.0 26.8 1.0
CB B:LEU1352 5.0 29.0 1.0

Reference:

K.Gupta, B.S.Selinsky, P.J.Loll. 2.0 Angstroms Structure of Prostaglandin H2 Synthase-1 Reconstituted with A Manganese Porphyrin Cofactor. Acta Crystallogr.,Sect.D V. 62 151 2006.
ISSN: ISSN 0907-4449
PubMed: 16421446
DOI: 10.1107/S0907444905036309
Page generated: Sun Dec 13 11:34:57 2020

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