Chlorine in PDB 5ikt: The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2

All present enzymatic activity of The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2:
1.14.99.1;

The structure of The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2, PDB code: 5ikt was solved by B.J.Orlando, M.G.Malkowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.97 / 2.45
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	126.669, 149.759, 185.726, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22

The structure of The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2 also contains other interesting chemical elements:

Cobalt

(Co)

2 atoms

The binding sites of Chlorine atom in the The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2 (pdb code 5ikt). 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 Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2, PDB code: 5ikt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:42.4 occ:1.00 CL A:TLF601 0.0 42.4 1.0 C2 A:TLF601 1.7 39.3 1.0 H11 A:TLF601 2.5 46.1 1.0 C3 A:TLF601 2.7 38.4 1.0 C1 A:TLF601 2.7 48.2 1.0 H12 A:TLF601 2.8 46.0 1.0 C17 A:TLF601 3.1 38.4 1.0 HD11 A:LEU531 3.3 67.5 1.0 HG11 A:VAL116 3.4 41.5 1.0 HE2 A:TYR355 3.5 36.5 1.0 H10 A:TLF601 3.6 46.1 1.0 HG13 A:VAL116 3.7 41.5 1.0 HG11 A:VAL349 3.7 52.6 1.0 H9 A:TLF601 3.8 46.1 1.0 HB1 A:ALA527 3.9 46.1 1.0 CG1 A:VAL116 3.9 34.5 1.0 HD21 A:LEU531 3.9 36.9 1.0 C4 A:TLF601 4.0 46.0 1.0 C6 A:TLF601 4.0 40.3 1.0 HG12 A:VAL116 4.1 41.5 1.0 HD11 A:LEU359 4.1 43.1 1.0 HD21 A:LEU359 4.1 34.1 1.0 HD22 A:LEU359 4.2 34.1 1.0 CD1 A:LEU531 4.2 56.2 1.0 HD13 A:LEU359 4.2 43.1 1.0 HG12 A:VAL349 4.3 52.6 1.0 HE A:ARG120 4.3 99.1 1.0 HH21 A:ARG120 4.3 86.6 1.0 CG1 A:VAL349 4.3 43.8 1.0 CE2 A:TYR355 4.3 30.4 1.0 HG13 A:VAL349 4.4 52.6 1.0 NE A:ARG120 4.5 82.6 1.0 C5 A:TLF601 4.5 43.1 1.0 NH2 A:ARG120 4.5 72.2 1.0 HB2 A:ALA527 4.6 46.1 1.0 CD2 A:LEU359 4.6 28.4 1.0 CD1 A:LEU359 4.6 35.9 1.0 HD12 A:LEU531 4.6 67.5 1.0 HG A:LEU531 4.6 41.3 1.0 CZ A:ARG120 4.7 66.3 1.0 CB A:ALA527 4.7 38.4 1.0 HG3 A:ARG120 4.7 67.3 1.0 HD13 A:LEU531 4.7 67.5 1.0 H1 A:TLF601 4.8 55.3 1.0 CD2 A:LEU531 4.8 30.7 1.0 CG A:LEU531 4.8 34.4 1.0 HD2 A:TYR355 4.8 40.0 1.0 HB3 A:SER353 4.9 39.3 1.0 HH22 A:ARG120 4.9 86.6 1.0 HD2 A:ARG120 5.0 76.3 1.0

Chlorine binding site 2 out of 2 in the The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:35.7 occ:1.00 CL B:TLF601 0.0 35.7 1.0 C2 B:TLF601 1.7 33.1 1.0 H9 B:TLF601 2.5 31.5 1.0 C3 B:TLF601 2.7 31.1 1.0 C1 B:TLF601 2.7 27.3 1.0 H12 B:TLF601 2.8 37.3 1.0 C17 B:TLF601 3.1 26.2 1.0 HD11 B:LEU531 3.2 40.7 1.0 HG11 B:VAL116 3.5 43.0 1.0 H11 B:TLF601 3.6 31.5 1.0 HE2 B:TYR355 3.7 46.6 1.0 HG11 B:VAL349 3.7 32.6 1.0 HG13 B:VAL116 3.7 43.0 1.0 H10 B:TLF601 3.8 31.5 1.0 HD21 B:LEU531 3.8 34.1 1.0 HB1 B:ALA527 3.8 32.8 1.0 CG1 B:VAL116 3.9 35.9 1.0 C4 B:TLF601 4.0 32.4 1.0 C6 B:TLF601 4.0 27.1 1.0 HE B:ARG120 4.1 65.0 1.0 HG12 B:VAL116 4.1 43.0 1.0 CD1 B:LEU531 4.2 33.9 1.0 HH21 B:ARG120 4.2 59.5 1.0 HG12 B:VAL349 4.2 32.6 1.0 CG1 B:VAL349 4.3 27.2 1.0 HG13 B:VAL349 4.3 32.6 1.0 HD21 B:LEU359 4.3 31.1 1.0 HD11 B:LEU359 4.4 33.3 1.0 HD22 B:LEU359 4.4 31.1 1.0 HD13 B:LEU359 4.5 33.3 1.0 CE2 B:TYR355 4.5 38.8 1.0 C5 B:TLF601 4.5 28.7 1.0 HG B:LEU531 4.5 26.8 1.0 HB2 B:ALA527 4.6 32.8 1.0 O B:HOH707 4.6 49.8 1.0 HD12 B:LEU531 4.6 40.7 1.0 NE B:ARG120 4.6 54.1 1.0 HG3 B:ARG120 4.6 46.4 1.0 CB B:ALA527 4.6 27.3 1.0 CD2 B:LEU531 4.7 28.4 1.0 NH2 B:ARG120 4.7 49.6 1.0 HD13 B:LEU531 4.7 40.7 1.0 CG B:LEU531 4.7 22.4 1.0 H1 B:TLF601 4.8 38.9 1.0 CD2 B:LEU359 4.8 25.9 1.0 CD1 B:LEU359 4.9 27.8 1.0 CZ B:ARG120 4.9 46.6 1.0 HB3 B:SER353 4.9 40.8 1.0

B.J.Orlando, M.G.Malkowski. Substrate-Selective Inhibition of Cyclooxygeanse-2 By Fenamic Acid Derivatives Is Dependent on Peroxide Tone. J.Biol.Chem. V. 291 15069 2016.
ISSN: ESSN 1083-351X
PubMed: 27226593
DOI: 10.1074/JBC.M116.725713