Chlorine in PDB 7jxt: Structure of the Ovine Cox-1 Bound to Compound 2A

All present enzymatic activity of Structure of the Ovine Cox-1 Bound to Compound 2A:
1.14.99.1;

The structure of Structure of the Ovine Cox-1 Bound to Compound 2A, PDB code: 7jxt was solved by Y.Ko, M.Iaselli, M.Miciaccia, L.Friedrich, G.Schneider, A.Scilimati, G.Cingolani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.99 / 3.35
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	181.6, 181.6, 103.401, 90, 90, 120
R / Rfree (%)	21 / 25

The structure of Structure of the Ovine Cox-1 Bound to Compound 2A also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Structure of the Ovine Cox-1 Bound to Compound 2A (pdb code 7jxt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of the Ovine Cox-1 Bound to Compound 2A, PDB code: 7jxt:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of the Ovine Cox-1 Bound to Compound 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Ovine Cox-1 Bound to Compound 2A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:144.4 occ:1.00 CL17 A:W8M602 0.0 144.4 1.0 C04 A:W8M602 1.8 144.4 1.0 HG A:SER530 1.9 99.4 1.0 OG A:SER530 2.7 106.2 1.0 C03 A:W8M602 2.7 144.4 1.0 C05 A:W8M602 2.8 144.4 1.0 H031 A:W8M602 2.9 122.0 1.0 HG22 A:VAL349 3.0 129.5 1.0 HG21 A:VAL349 3.0 129.5 1.0 N08 A:W8M602 3.1 144.4 1.0 C07 A:W8M602 3.1 144.4 1.0 HB2 A:SER530 3.3 91.0 1.0 CB A:SER530 3.4 97.7 1.0 HB3 A:SER530 3.4 91.0 1.0 HE2 A:TYR348 3.4 116.6 1.0 CG2 A:VAL349 3.4 125.1 1.0 HD23 A:LEU352 3.6 122.3 1.0 HG23 A:VAL349 3.9 129.5 1.0 HD2 A:TYR348 4.0 117.3 1.0 C02 A:W8M602 4.0 144.4 1.0 C06 A:W8M602 4.0 144.4 1.0 C19 A:W8M602 4.2 144.4 1.0 CE2 A:TYR348 4.2 113.7 1.0 H211 A:W8M602 4.3 122.0 1.0 C10 A:W8M602 4.3 144.4 1.0 CL18 A:W8M602 4.3 144.4 1.0 HH2 A:TRP387 4.3 116.7 1.0 CD2 A:LEU352 4.3 122.9 1.0 HD22 A:LEU352 4.4 122.3 1.0 HG13 A:VAL349 4.4 130.1 1.0 HD21 A:LEU352 4.4 122.3 1.0 CD2 A:TYR348 4.6 114.1 1.0 C01 A:W8M602 4.6 144.4 1.0 HA A:VAL349 4.6 118.2 1.0 CB A:VAL349 4.7 117.7 1.0 N09 A:W8M602 4.8 144.4 1.0 CA A:SER530 4.8 103.4 1.0 H021 A:W8M602 4.9 122.0 1.0 CG1 A:VAL349 4.9 127.0 1.0 H061 A:W8M602 4.9 122.0 1.0 HG11 A:VAL349 4.9 130.1 1.0

Chlorine binding site 2 out of 4 in the Structure of the Ovine Cox-1 Bound to Compound 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Ovine Cox-1 Bound to Compound 2A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:144.4 occ:1.00 CL18 A:W8M602 0.0 144.4 1.0 C12 A:W8M602 1.8 144.4 1.0 HD23 A:LEU352 2.7 122.3 1.0 C13 A:W8M602 2.7 144.4 1.0 C11 A:W8M602 2.8 144.4 1.0 H131 A:W8M602 2.8 122.0 1.0 HB3 A:LEU352 2.9 112.4 1.0 C05 A:W8M602 3.1 144.4 1.0 HG13 A:VAL349 3.1 130.1 1.0 C10 A:W8M602 3.2 144.4 1.0 C06 A:W8M602 3.3 144.4 1.0 HG A:LEU352 3.3 113.7 1.0 C07 A:W8M602 3.4 144.4 1.0 CD2 A:LEU352 3.4 122.9 1.0 HZ A:PHE518 3.5 123.7 1.0 HD21 A:LEU352 3.5 122.3 1.0 C04 A:W8M602 3.5 144.4 1.0 H061 A:W8M602 3.6 122.0 1.0 CG A:LEU352 3.6 114.8 1.0 CB A:LEU352 3.7 113.2 1.0 HB3 A:SER353 3.9 132.0 1.0 C01 A:W8M602 3.9 144.4 1.0 HD13 A:ILE523 4.0 121.2 1.0 C14 A:W8M602 4.0 144.4 1.0 C03 A:W8M602 4.0 144.4 1.0 CG1 A:VAL349 4.1 127.0 1.0 C16 A:W8M602 4.1 144.4 1.0 HA A:VAL349 4.1 118.2 1.0 HA A:SER353 4.2 129.5 1.0 C02 A:W8M602 4.2 144.4 1.0 HD22 A:LEU352 4.2 122.3 1.0 HB2 A:LEU352 4.3 112.4 1.0 CL17 A:W8M602 4.3 144.4 1.0 N09 A:W8M602 4.3 144.4 1.0 CZ A:PHE518 4.4 123.6 1.0 N A:SER353 4.4 123.4 1.0 C A:LEU352 4.4 127.0 1.0 HG12 A:VAL349 4.4 130.1 1.0 HG11 A:VAL349 4.5 130.1 1.0 N08 A:W8M602 4.5 144.4 1.0 H011 A:W8M602 4.5 122.0 1.0 HG22 A:VAL349 4.5 129.5 1.0 C15 A:W8M602 4.6 144.4 1.0 HG21 A:VAL349 4.6 129.5 1.0 H A:SER353 4.6 127.0 1.0 O A:VAL349 4.6 118.5 1.0 CA A:SER353 4.7 126.6 1.0 CB A:SER353 4.7 129.1 1.0 CD1 A:ILE523 4.7 123.9 1.0 CA A:LEU352 4.7 115.9 1.0 HD12 A:ILE523 4.7 121.2 1.0 H031 A:W8M602 4.7 122.0 1.0 HD11 A:ILE523 4.8 121.2 1.0 HE1 A:PHE518 4.8 135.6 1.0 O A:LEU352 4.8 135.6 1.0 CB A:VAL349 4.8 117.7 1.0 CA A:VAL349 4.8 114.2 1.0 H141 A:W8M602 4.9 122.0 1.0 CG2 A:VAL349 4.9 125.1 1.0 H161 A:W8M602 4.9 122.0 1.0

Chlorine binding site 3 out of 4 in the Structure of the Ovine Cox-1 Bound to Compound 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the Ovine Cox-1 Bound to Compound 2A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:133.3 occ:1.00 CL17 B:W8M602 0.0 133.3 1.0 C04 B:W8M602 1.8 133.3 1.0 HG B:SER530 2.1 116.8 1.0 C03 B:W8M602 2.7 133.3 1.0 C05 B:W8M602 2.8 133.3 1.0 H031 B:W8M602 2.9 119.3 1.0 OG B:SER530 2.9 119.5 1.0 HG22 B:VAL349 2.9 131.0 1.0 N08 B:W8M602 3.1 133.3 1.0 C07 B:W8M602 3.1 133.3 1.0 HG21 B:VAL349 3.2 131.0 1.0 HE2 B:TYR348 3.3 120.8 1.0 HB2 B:SER530 3.4 96.4 1.0 HD23 B:LEU352 3.5 124.0 1.0 CG2 B:VAL349 3.5 125.0 1.0 CB B:SER530 3.5 99.4 1.0 HB3 B:SER530 3.5 96.4 1.0 HH B:TYR385 3.8 116.8 1.0 HE1 B:TYR385 3.9 126.6 1.0 OH B:TYR385 3.9 115.0 1.0 HG23 B:VAL349 4.0 131.0 1.0 HD2 B:TYR348 4.0 110.4 1.0 C02 B:W8M602 4.0 133.3 1.0 C06 B:W8M602 4.1 133.3 1.0 HD22 B:LEU352 4.1 124.0 1.0 H211 B:W8M602 4.1 119.3 1.0 HH2 B:TRP387 4.1 123.4 1.0 CE2 B:TYR348 4.1 114.7 1.0 CD2 B:LEU352 4.2 120.7 1.0 C19 B:W8M602 4.2 133.3 1.0 C10 B:W8M602 4.3 133.3 1.0 HG13 B:VAL349 4.4 123.7 1.0 HD21 B:LEU352 4.4 124.0 1.0 CD2 B:TYR348 4.5 104.3 1.0 CL18 B:W8M602 4.5 133.3 1.0 HA B:VAL349 4.5 114.0 1.0 C01 B:W8M602 4.6 133.3 1.0 CE1 B:TYR385 4.6 125.5 1.0 CB B:VAL349 4.7 113.0 1.0 CZ B:TYR385 4.7 117.9 1.0 N09 B:W8M602 4.8 133.3 1.0 CG1 B:VAL349 4.9 118.9 1.0 H021 B:W8M602 4.9 119.3 1.0 H061 B:W8M602 4.9 119.3 1.0 HG11 B:VAL349 4.9 123.7 1.0 HH B:TYR348 4.9 119.1 1.0

Chlorine binding site 4 out of 4 in the Structure of the Ovine Cox-1 Bound to Compound 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the Ovine Cox-1 Bound to Compound 2A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:133.3 occ:1.00 CL18 B:W8M602 0.0 133.3 1.0 C12 B:W8M602 1.8 133.3 1.0 C13 B:W8M602 2.7 133.3 1.0 C11 B:W8M602 2.8 133.3 1.0 H131 B:W8M602 2.8 119.3 1.0 HB3 B:LEU352 3.0 112.8 1.0 HG13 B:VAL349 3.0 123.7 1.0 HD23 B:LEU352 3.0 124.0 1.0 C05 B:W8M602 3.2 133.3 1.0 C10 B:W8M602 3.3 133.3 1.0 C06 B:W8M602 3.3 133.3 1.0 HB3 B:SER353 3.4 124.1 1.0 C07 B:W8M602 3.4 133.3 1.0 H061 B:W8M602 3.5 119.3 1.0 HZ B:PHE518 3.6 116.1 1.0 HG B:LEU352 3.6 119.5 1.0 C04 B:W8M602 3.7 133.3 1.0 CD2 B:LEU352 3.8 120.7 1.0 HA B:SER353 3.8 124.8 1.0 CB B:LEU352 3.8 110.3 1.0 HD13 B:ILE523 3.9 131.4 1.0 CG B:LEU352 3.9 117.0 1.0 C01 B:W8M602 3.9 133.3 1.0 CG1 B:VAL349 4.0 118.9 1.0 HD21 B:LEU352 4.0 124.0 1.0 C14 B:W8M602 4.0 133.3 1.0 C16 B:W8M602 4.1 133.3 1.0 N B:SER353 4.1 116.7 1.0 CB B:SER353 4.2 119.6 1.0 C03 B:W8M602 4.2 133.3 1.0 HA B:VAL349 4.2 114.0 1.0 CA B:SER353 4.3 120.5 1.0 HG12 B:VAL349 4.3 123.7 1.0 C B:LEU352 4.3 121.6 1.0 H B:SER353 4.3 121.7 1.0 C02 B:W8M602 4.3 133.3 1.0 N09 B:W8M602 4.3 133.3 1.0 HG11 B:VAL349 4.3 123.7 1.0 HB2 B:LEU352 4.4 112.8 1.0 CZ B:PHE518 4.4 113.5 1.0 O B:VAL349 4.5 118.4 1.0 HD12 B:ILE523 4.5 131.4 1.0 H011 B:W8M602 4.5 119.3 1.0 CL17 B:W8M602 4.5 133.3 1.0 CD1 B:ILE523 4.5 128.4 1.0 C15 B:W8M602 4.6 133.3 1.0 HD22 B:LEU352 4.6 124.0 1.0 N08 B:W8M602 4.6 133.3 1.0 HB2 B:SER353 4.6 124.1 1.0 O B:LEU352 4.6 119.6 1.0 HD11 B:ILE523 4.7 131.4 1.0 HE1 B:PHE518 4.7 127.1 1.0 CA B:LEU352 4.7 110.7 1.0 HG22 B:VAL349 4.7 131.0 1.0 CB B:VAL349 4.9 113.0 1.0 H141 B:W8M602 4.9 119.3 1.0 HG21 B:VAL349 4.9 131.0 1.0 CA B:VAL349 4.9 108.9 1.0 H161 B:W8M602 4.9 119.3 1.0 H031 B:W8M602 5.0 119.3 1.0

G.Cingolani, Y.Ko, M.Iaselli. Structure of the Ovine Cox-1 Bound to Lf-Mp-1A To Be Published.