Iodine in PDB 1pge: Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen)

All present enzymatic activity of Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen):
1.14.99.1;

The structure of Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen), PDB code: 1pge 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)	15.00 / 3.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	99.690, 209.940, 234.280, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.1

The structure of Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen) also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Iodine atom in the Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen) (pdb code 1pge). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen), PDB code: 1pge:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen) within 5.0Å range: probe atom residue distance (Å) B Occ A:I800 b:15.0 occ:1.00 I1 A:ISF800 0.0 15.0 1.0 C5 A:ISF800 2.0 15.0 1.0 C4 A:ISF800 3.1 15.0 1.0 CD2 A:LEU384 3.1 2.0 1.0 O A:LEU384 3.2 14.5 1.0 S1 A:ISF800 3.3 15.0 1.0 CZ2 A:TRP387 3.5 4.4 1.0 NE1 A:TRP387 3.6 7.1 1.0 CE2 A:TRP387 3.8 5.9 1.0 CG A:TYR385 3.8 18.5 1.0 CD2 A:TYR385 3.9 11.7 1.0 C A:LEU384 3.9 4.7 1.0 CD1 A:TYR385 4.0 19.1 1.0 CA A:TYR385 4.1 12.1 1.0 CE2 A:TYR385 4.2 21.4 1.0 CE1 A:TYR385 4.3 12.7 1.0 CG A:LEU384 4.3 2.0 1.0 C3 A:ISF800 4.3 15.0 1.0 CB A:TYR385 4.3 15.9 1.0 SD A:MET522 4.3 19.1 1.0 N A:TYR385 4.4 15.4 1.0 CZ A:TYR385 4.4 17.0 1.0 C2 A:ISF800 4.4 15.0 1.0 O A:MET522 4.4 25.8 1.0 CA A:GLY526 4.5 3.7 1.0 CH2 A:TRP387 4.6 14.6 1.0 CE1 A:PHE381 4.7 12.3 1.0 CD1 A:TRP387 4.7 11.1 1.0 CG A:MET522 4.7 10.6 1.0 CB A:LEU384 4.9 2.0 1.0

Iodine binding site 2 out of 2 in the Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Prostaglandin H2 Synthase-1 Complexed with P-(2'-Iodo-5'-Thenoyl) Hydrotropic Acid (Iodosuprofen) within 5.0Å range: probe atom residue distance (Å) B Occ B:I800 b:15.0 occ:1.00 I1 B:ISF800 0.0 15.0 1.0 C5 B:ISF800 2.0 15.0 1.0 C4 B:ISF800 3.1 15.0 1.0 CD2 B:LEU384 3.1 2.0 1.0 O B:LEU384 3.2 14.5 1.0 S1 B:ISF800 3.3 15.0 1.0 CZ2 B:TRP387 3.5 4.4 1.0 NE1 B:TRP387 3.6 7.1 1.0 CE2 B:TRP387 3.8 5.9 1.0 CG B:TYR385 3.8 18.5 1.0 CD2 B:TYR385 3.9 11.7 1.0 C B:LEU384 3.9 4.7 1.0 CD1 B:TYR385 4.0 19.1 1.0 CA B:TYR385 4.1 12.1 1.0 CE2 B:TYR385 4.2 21.4 1.0 CE1 B:TYR385 4.3 12.7 1.0 CG B:LEU384 4.3 2.0 1.0 C3 B:ISF800 4.3 15.0 1.0 CB B:TYR385 4.3 15.9 1.0 SD B:MET522 4.3 19.1 1.0 N B:TYR385 4.4 15.4 1.0 CZ B:TYR385 4.4 17.0 1.0 C2 B:ISF800 4.4 15.0 1.0 O B:MET522 4.4 25.8 1.0 CA B:GLY526 4.5 3.7 1.0 CH2 B:TRP387 4.6 14.6 1.0 CE1 B:PHE381 4.7 12.3 1.0 CD1 B:TRP387 4.7 11.1 1.0 CG B:MET522 4.7 10.6 1.0 CB B:LEU384 4.9 2.0 1.0

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