Iron in PDB 1ht8: The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac

All present enzymatic activity of The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac:
1.14.99.1;

The structure of The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac, PDB code: 1ht8 was solved by B.S.Selinsky, K.Gupta, C.T.Sharkey, P.J.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.92 / 2.69
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	99.149, 208.450, 222.399, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 24.2

The structure of The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac (pdb code 1ht8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac, PDB code: 1ht8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:24.1 occ:1.00 FE A:HEM601 0.0 24.1 1.0 NA A:HEM601 2.0 25.4 1.0 NB A:HEM601 2.0 24.8 1.0 ND A:HEM601 2.0 24.7 1.0 NC A:HEM601 2.0 25.5 1.0 NE2 A:HIS388 2.3 24.1 1.0 C4A A:HEM601 3.0 25.4 1.0 C1A A:HEM601 3.0 25.5 1.0 C4D A:HEM601 3.0 24.2 1.0 C1B A:HEM601 3.0 24.6 1.0 C4B A:HEM601 3.0 24.9 1.0 C1C A:HEM601 3.0 25.6 1.0 C1D A:HEM601 3.1 24.0 1.0 C4C A:HEM601 3.1 25.1 1.0 CE1 A:HIS388 3.3 23.8 1.0 CD2 A:HIS388 3.3 23.2 1.0 CHB A:HEM601 3.4 24.5 1.0 CHA A:HEM601 3.4 24.6 1.0 CHC A:HEM601 3.4 25.5 1.0 CHD A:HEM601 3.4 24.1 1.0 C3A A:HEM601 4.3 26.2 1.0 C2A A:HEM601 4.3 26.8 1.0 C3D A:HEM601 4.3 24.4 1.0 C3B A:HEM601 4.3 25.1 1.0 C2B A:HEM601 4.3 25.4 1.0 C2D A:HEM601 4.3 24.2 1.0 C3C A:HEM601 4.3 26.0 1.0 C2C A:HEM601 4.3 26.5 1.0 ND1 A:HIS388 4.4 23.9 1.0 OE1 A:GLN203 4.4 21.6 1.0 CG A:HIS388 4.4 23.4 1.0 NE2 A:HIS207 4.5 20.2 1.0 CE1 A:HIS207 4.7 21.0 1.0 CG1 A:VAL447 5.0 19.5 1.0

Iron binding site 2 out of 2 in the The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:22.9 occ:1.00 FE B:HEM601 0.0 22.9 1.0 NA B:HEM601 2.0 25.5 1.0 ND B:HEM601 2.0 23.9 1.0 NB B:HEM601 2.0 24.6 1.0 NC B:HEM601 2.0 24.4 1.0 NE2 B:HIS388 2.3 22.3 1.0 C1A B:HEM601 3.0 25.9 1.0 C4D B:HEM601 3.0 23.7 1.0 C4A B:HEM601 3.0 25.2 1.0 C1B B:HEM601 3.0 24.5 1.0 C1D B:HEM601 3.0 23.6 1.0 C4C B:HEM601 3.1 23.8 1.0 C4B B:HEM601 3.1 23.8 1.0 C1C B:HEM601 3.1 24.6 1.0 CD2 B:HIS388 3.1 22.4 1.0 CE1 B:HIS388 3.3 22.2 1.0 CHA B:HEM601 3.4 25.6 1.0 CHB B:HEM601 3.4 24.7 1.0 CHD B:HEM601 3.4 23.1 1.0 CHC B:HEM601 3.4 23.8 1.0 C3A B:HEM601 4.2 26.8 1.0 C3D B:HEM601 4.2 23.8 1.0 C2A B:HEM601 4.2 27.0 1.0 CG B:HIS388 4.3 22.3 1.0 C2D B:HEM601 4.3 23.6 1.0 C2B B:HEM601 4.3 25.0 1.0 C3B B:HEM601 4.3 24.5 1.0 C3C B:HEM601 4.3 25.4 1.0 C2C B:HEM601 4.3 25.2 1.0 ND1 B:HIS388 4.3 21.3 1.0 NE2 B:HIS207 4.4 21.6 1.0 OE1 B:GLN203 4.4 21.8 1.0 CE1 B:HIS207 4.6 23.0 1.0 CG1 B:VAL447 4.9 17.4 1.0

B.S.Selinsky, K.Gupta, C.T.Sharkey, P.J.Loll. Structural Analysis of Nsaid Binding By Prostaglandin H2 Synthase: Time-Dependent and Time-Independent Inhibitors Elicit Identical Enzyme Conformations. Biochemistry V. 40 5172 2001.
ISSN: ISSN 0006-2960
PubMed: 11318639
DOI: 10.1021/BI010045S