Chlorine in PDB 7xgi: Comt Sah Mg Opicapone Complex

All present enzymatic activity of Comt Sah Mg Opicapone Complex:
2.1.1.6;

The structure of Comt Sah Mg Opicapone Complex, PDB code: 7xgi was solved by K.Takebe, T.Kuwada-Kusunose, M.Suzuki, N.Uzawa, H.Iijima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	11.91 / 2.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.756, 50.756, 168.241, 90, 90, 120
R / Rfree (%)	18.4 / 21.7

The structure of Comt Sah Mg Opicapone Complex also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Comt Sah Mg Opicapone Complex (pdb code 7xgi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Comt Sah Mg Opicapone Complex, PDB code: 7xgi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Comt Sah Mg Opicapone Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Comt Sah Mg Opicapone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:92.0 occ:1.00 CL1 A:DNI302 0.0 92.0 1.0 C07 A:DNI302 1.8 84.7 1.0 C02 A:DNI302 2.8 77.9 1.0 C06 A:DNI302 2.8 85.2 1.0 C01 A:DNI302 3.1 77.3 1.0 C09 A:DNI302 3.1 86.3 1.0 CE A:MET201 3.3 53.3 1.0 SD A:MET201 3.3 51.7 1.0 N05 A:DNI302 4.0 85.4 1.0 C03 A:DNI302 4.0 71.5 1.0 C04 A:DNI302 4.5 82.0 1.0 CD2 A:LEU198 4.6 41.7 1.0 CG2 A:VAL203 4.7 49.8 1.0

Chlorine binding site 2 out of 2 in the Comt Sah Mg Opicapone Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Comt Sah Mg Opicapone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:87.1 occ:1.00 CL2 A:DNI302 0.0 87.1 1.0 C04 A:DNI302 1.8 82.0 1.0 N05 A:DNI302 2.7 85.4 1.0 C03 A:DNI302 2.7 71.5 1.0 O10 A:DNI302 2.9 86.7 1.0 C12 A:DNI302 3.0 51.3 1.0 CG A:PRO174 3.5 31.1 1.0 CB A:PRO174 3.5 32.6 1.0 N16 A:DNI302 3.6 46.5 1.0 CA A:PRO174 3.6 33.5 1.0 CG1 A:VAL173 3.6 34.7 1.0 N13 A:DNI302 3.7 48.2 1.0 C06 A:DNI302 3.9 85.2 1.0 O A:HOH475 3.9 61.8 1.0 C02 A:DNI302 4.0 77.9 1.0 N A:PRO174 4.0 33.0 1.0 CD A:PRO174 4.3 29.2 1.0 C15 A:DNI302 4.4 43.9 1.0 O14 A:DNI302 4.4 48.5 1.0 C07 A:DNI302 4.5 84.7 1.0 C A:VAL173 4.7 30.5 1.0 C A:PRO174 4.9 33.3 1.0 CB A:VAL173 4.9 34.5 1.0

K.Takebe, H.Iijima, T.Kuwada-Kusunose, M.Suzuki, N.Uzawa. Crystal Structure of Comtin Complex with Opicapone,MG2+,and Sah To Be Published.