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Manganese 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:

Fluorine (F) 4 atoms

Manganese Binding Sites:

The binding sites of Manganese 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 Manganese atom.
In total 2 binding sites of Manganese 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 Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 2ayl

Go back to Manganese Binding Sites List in 2ayl
Manganese binding site 1 out of 2 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 Manganese with other atoms in the Mn 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:Mn601

b:32.8
occ:1.00
 MN A:MNH601 0.0 32.8 1.0
ND A:MNH601 2.1 37.2 1.0
NA A:MNH601 2.2 38.0 1.0
NC A:MNH601 2.2 37.0 1.0
NB A:MNH601 2.3 37.4 1.0
NE2 A:HIS388 2.3 29.6 1.0
CD2 A:HIS388 3.1 28.2 1.0
C1D A:MNH601 3.1 36.8 1.0
C4D A:MNH601 3.1 37.2 1.0
C4C A:MNH601 3.1 37.0 1.0
C1A A:MNH601 3.2 38.8 1.0
CHD A:MNH601 3.2 36.7 1.0
C4A A:MNH601 3.2 38.7 1.0
CHA A:MNH601 3.2 37.8 1.0
C1C A:MNH601 3.2 37.0 1.0
CHB A:MNH601 3.3 38.2 1.0
C4B A:MNH601 3.3 37.4 1.0
C1B A:MNH601 3.3 37.9 1.0
CE1 A:HIS388 3.4 29.7 1.0
CHC A:MNH601 3.4 36.9 1.0
O1 A:GOL760 3.4 61.9 1.0
CG A:HIS388 4.3 27.7 1.0
C3D A:MNH601 4.3 36.6 1.0
C2A A:MNH601 4.4 39.5 1.0
ND1 A:HIS388 4.4 29.2 1.0
C3C A:MNH601 4.4 37.1 1.0
C2D A:MNH601 4.4 36.7 1.0
OE1 A:GLN203 4.4 31.3 1.0
C2C A:MNH601 4.5 36.9 1.0
C3A A:MNH601 4.5 39.2 1.0
C3B A:MNH601 4.5 37.5 1.0
C2B A:MNH601 4.6 37.7 1.0
CG1 A:VAL447 4.7 29.1 1.0
C1 A:GOL760 4.9 62.8 1.0
CE1 A:HIS207 4.9 29.5 1.0

Manganese binding site 2 out of 2 in 2ayl

Go back to Manganese Binding Sites List in 2ayl
Manganese binding site 2 out of 2 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 Manganese with other atoms in the Mn 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
B:Mn1601

b:32.4
occ:1.00
 MN B:MNH1601 0.0 32.4 1.0
NC B:MNH1601 2.2 36.0 1.0
ND B:MNH1601 2.2 36.1 1.0
NB B:MNH1601 2.2 36.2 1.0
NA B:MNH1601 2.2 37.1 1.0
NE2 B:HIS1388 2.3 30.5 1.0
C1D B:MNH1601 3.2 36.2 1.0
C4C B:MNH1601 3.2 36.3 1.0
C4D B:MNH1601 3.2 36.6 1.0
CD2 B:HIS1388 3.2 29.2 1.0
C1C B:MNH1601 3.2 36.5 1.0
CHD B:MNH1601 3.2 36.0 1.0
C4A B:MNH1601 3.2 37.9 1.0
C1A B:MNH1601 3.2 38.0 1.0
C4B B:MNH1601 3.2 36.3 1.0
CE1 B:HIS1388 3.3 29.9 1.0
C1B B:MNH1601 3.3 36.6 1.0
CHA B:MNH1601 3.3 37.1 1.0
CHB B:MNH1601 3.3 37.0 1.0
CHC B:MNH1601 3.3 36.3 1.0
O1 B:GOL1760 3.4 66.7 1.0
CG B:HIS1388 4.3 28.6 1.0
ND1 B:HIS1388 4.3 29.1 1.0
OE1 B:GLN1203 4.3 31.7 1.0
C3D B:MNH1601 4.4 35.8 1.0
C3C B:MNH1601 4.4 36.5 1.0
C2A B:MNH1601 4.4 38.8 1.0
C2D B:MNH1601 4.4 35.8 1.0
C2C B:MNH1601 4.4 36.5 1.0
C3B B:MNH1601 4.5 36.4 1.0
C3A B:MNH1601 4.5 38.4 1.0
C2B B:MNH1601 4.6 36.6 1.0
CG1 B:VAL1447 4.8 31.4 1.0
C1 B:GOL1760 4.8 67.9 1.0
CE1 B:HIS1207 4.9 30.9 1.0
CD B:GLN1203 5.0 30.0 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: Sat Oct 5 13:32:15 2024

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