Chlorine 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:

Iron

(Fe)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The 2.7 Angstrom Resolution Model of Ovine Cox-1 Complexed with Alclofenac, PDB code: 1ht8:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1701 b:36.6 occ:1.00 CL1 A:34C1701 0.0 36.6 1.0 C1 A:34C1701 1.7 38.5 1.0 C2 A:34C1701 2.6 37.7 1.0 C6 A:34C1701 2.8 39.6 1.0 O1 A:34C1701 3.0 40.6 1.0 CG1 A:ILE523 3.5 21.5 1.0 CE2 A:PHE518 3.9 23.0 1.0 CZ A:PHE518 3.9 22.8 1.0 C3 A:34C1701 4.0 37.7 1.0 C5 A:34C1701 4.0 38.7 1.0 CA A:SER353 4.1 24.4 1.0 CD1 A:ILE523 4.1 21.4 1.0 CG2 A:ILE523 4.1 19.8 1.0 N A:SER353 4.1 24.1 1.0 CB A:ILE523 4.2 20.7 1.0 CB A:LEU352 4.3 25.3 1.0 C A:LEU352 4.3 24.6 1.0 C9 A:34C1701 4.4 43.8 1.0 CA A:ILE523 4.4 20.8 1.0 C4 A:34C1701 4.5 38.1 1.0 O A:LEU352 4.5 25.1 1.0 CB A:SER353 4.6 24.8 1.0 CD1 A:LEU352 4.9 26.6 1.0 C10 A:34C1701 5.0 44.7 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl2701 b:36.6 occ:1.00 CL1 B:34C2701 0.0 36.6 1.0 C1 B:34C2701 1.7 37.7 1.0 C2 B:34C2701 2.6 37.4 1.0 C6 B:34C2701 2.7 39.8 1.0 O1 B:34C2701 2.9 41.6 1.0 CG1 B:ILE523 3.5 20.5 1.0 CZ B:PHE518 3.8 22.0 1.0 CE2 B:PHE518 3.9 23.1 1.0 CD1 B:ILE523 3.9 20.9 1.0 N B:SER353 3.9 25.7 1.0 C3 B:34C2701 4.0 37.8 1.0 CA B:SER353 4.0 25.7 1.0 CB B:LEU352 4.0 26.3 1.0 C5 B:34C2701 4.0 39.6 1.0 C B:LEU352 4.1 25.9 1.0 CG2 B:ILE523 4.1 19.5 1.0 O B:LEU352 4.2 26.7 1.0 CB B:ILE523 4.3 20.7 1.0 C9 B:34C2701 4.4 43.2 1.0 CB B:SER353 4.4 25.6 1.0 C4 B:34C2701 4.5 38.6 1.0 CA B:ILE523 4.6 20.3 1.0 CA B:LEU352 4.7 25.5 1.0 CD1 B:LEU352 4.9 28.1 1.0 C10 B:34C2701 4.9 43.9 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