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Iron in PDB 1pgg: Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model

Enzymatic activity of Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model

All present enzymatic activity of Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model:
1.14.99.1;

Protein crystallography data

The structure of Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model, PDB code: 1pgg was solved by P.J.Loll, D.Picot, R.M.Garavito, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 4.50
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 99.220, 208.990, 232.430, 90.00, 90.00, 90.00
R / Rfree (%) 25.4 / 26.7

Other elements in 1pgg:

The structure of Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model also contains other interesting chemical elements:

Iodine (I) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model (pdb code 1pgg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model, PDB code: 1pgg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 1pgg

Go back to Iron Binding Sites List in 1pgg
Iron binding site 1 out of 2 in the Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:16.4
occ:1.00
 FE A:HEM601 0.0 16.4 1.0
NC A:HEM601 1.9 17.7 1.0
NA A:HEM601 1.9 12.4 1.0
NB A:HEM601 1.9 14.3 1.0
ND A:HEM601 2.0 18.6 1.0
NE2 A:HIS388 2.1 6.5 1.0
C4A A:HEM601 2.9 18.3 1.0
C1C A:HEM601 2.9 19.4 1.0
C1B A:HEM601 2.9 9.7 1.0
C4C A:HEM601 2.9 22.3 1.0
C4B A:HEM601 3.0 16.3 1.0
C1A A:HEM601 3.0 13.0 1.0
C1D A:HEM601 3.1 18.2 1.0
CD2 A:HIS388 3.1 19.4 1.0
C4D A:HEM601 3.1 18.0 1.0
CE1 A:HIS388 3.1 23.5 1.0
CHB A:HEM601 3.2 12.2 1.0
CHC A:HEM601 3.3 18.4 1.0
CHD A:HEM601 3.4 18.9 1.0
CHA A:HEM601 3.5 17.1 1.0
C3C A:HEM601 4.1 23.1 1.0
NE2 A:HIS207 4.1 28.6 1.0
C2C A:HEM601 4.1 17.3 1.0
C3A A:HEM601 4.2 17.4 1.0
ND1 A:HIS388 4.2 15.8 1.0
CG A:HIS388 4.2 17.4 1.0
C2B A:HEM601 4.2 10.3 1.0
OE1 A:GLN203 4.3 27.8 1.0
C2A A:HEM601 4.3 12.5 1.0
C3B A:HEM601 4.3 8.9 1.0
CE1 A:HIS207 4.3 10.9 1.0
C2D A:HEM601 4.3 18.8 1.0
C3D A:HEM601 4.3 16.5 1.0
CD A:GLN203 4.7 18.9 1.0
CG A:GLN203 4.7 12.6 1.0

Iron binding site 2 out of 2 in 1pgg

Go back to Iron Binding Sites List in 1pgg
Iron binding site 2 out of 2 in the Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Prostaglandin H2 Synthase-1 Complexed with 1-(4-Iodobenzoyl)-5- Methoxy-2-Methylindole-3-Acetic Acid (Iodoindomethacin), Trans Model within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:16.4
occ:1.00
 FE B:HEM601 0.0 16.4 1.0
NC B:HEM601 1.9 17.7 1.0
NA B:HEM601 1.9 12.4 1.0
NB B:HEM601 1.9 14.3 1.0
ND B:HEM601 2.0 18.6 1.0
NE2 B:HIS388 2.1 6.5 1.0
C4A B:HEM601 2.9 18.3 1.0
C1C B:HEM601 2.9 19.4 1.0
C1B B:HEM601 2.9 9.7 1.0
C4C B:HEM601 2.9 22.3 1.0
C4B B:HEM601 3.0 16.3 1.0
C1A B:HEM601 3.0 13.0 1.0
C1D B:HEM601 3.1 18.2 1.0
CD2 B:HIS388 3.1 19.4 1.0
C4D B:HEM601 3.1 18.0 1.0
CE1 B:HIS388 3.1 23.5 1.0
CHB B:HEM601 3.2 12.2 1.0
CHC B:HEM601 3.3 18.4 1.0
CHD B:HEM601 3.4 18.9 1.0
CHA B:HEM601 3.5 17.1 1.0
C3C B:HEM601 4.1 23.1 1.0
NE2 B:HIS207 4.1 28.6 1.0
C2C B:HEM601 4.1 17.3 1.0
C3A B:HEM601 4.2 17.4 1.0
ND1 B:HIS388 4.2 15.8 1.0
CG B:HIS388 4.2 17.4 1.0
C2B B:HEM601 4.2 10.3 1.0
OE1 B:GLN203 4.3 27.8 1.0
C2A B:HEM601 4.3 12.5 1.0
C3B B:HEM601 4.3 8.9 1.0
CE1 B:HIS207 4.3 10.9 1.0
C2D B:HEM601 4.3 18.8 1.0
C3D B:HEM601 4.3 16.5 1.0
CD B:GLN203 4.7 18.9 1.0
CG B:GLN203 4.7 12.6 1.0

Reference:

P.J.Loll, D.Picot, O.Ekabo, R.M.Garavito. Synthesis and Use of Iodinated Nonsteroidal Antiinflammatory Drug Analogs As Crystallographic Probes of the Prostaglandin H2 Synthase Cyclooxygenase Active Site. Biochemistry V. 35 7330 1996.
ISSN: ISSN 0006-2960
PubMed: 8652509
DOI: 10.1021/BI952776W
Page generated: Sat Aug 3 13:04:59 2024

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