Chlorine in PDB 7snw: 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576

All present enzymatic activity of 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576:
1.13.12.13;

The structure of 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576, PDB code: 7snw was solved by S.Lovell, N.Mehzabeen, K.P.Battaile, M.G.Wood, L.P.Encell, K.V.Wood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.93 / 1.80
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.561, 110.661, 161.141, 90, 99.38, 90
R / Rfree (%)	15.8 / 17.5

The structure of 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576 also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576 (pdb code 7snw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576, PDB code: 7snw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:27.0 occ:1.00 O C:HOH384 3.1 39.8 1.0 N C:SER28 3.3 22.0 1.0 N A:ASP68 3.3 26.9 1.0 O C:HOH458 3.5 39.9 1.0 N A:GLY67 3.6 23.7 1.0 CA C:VAL27 3.7 25.0 1.0 CB C:SER28 3.8 26.8 1.0 CA A:GLY67 3.9 26.5 1.0 C C:VAL27 3.9 24.4 1.0 CB A:ASP68 4.0 25.7 1.0 OG C:SER28 4.0 24.8 1.0 C A:GLY67 4.0 26.7 1.0 CB A:SER66 4.0 25.6 1.0 CA C:SER28 4.1 26.3 1.0 CD2 C:PHE31 4.1 31.3 1.0 CA A:ASP68 4.2 26.4 1.0 CB C:VAL27 4.3 25.2 1.0 O C:GLY26 4.3 24.3 1.0 CE2 C:PHE31 4.4 40.5 1.0 C A:SER66 4.4 24.4 1.0 OG A:SER66 4.5 26.4 1.0 CA A:SER66 4.7 24.4 1.0 CG1 C:VAL27 4.7 32.9 1.0 O C:HOH303 4.7 36.8 1.0 N C:VAL27 4.9 24.1 1.0 O C:HOH410 4.9 37.1 1.0

Chlorine binding site 2 out of 3 in the 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl209 b:32.5 occ:1.00 N A:SER28 3.1 27.5 1.0 O A:HOH362 3.2 46.4 1.0 N B:ASP68 3.3 30.6 1.0 O A:HOH323 3.4 40.9 1.0 N B:GLY67 3.5 29.9 1.0 CB A:SER28 3.6 31.8 1.0 CA B:GLY67 3.7 32.8 1.0 CA A:VAL27 3.8 35.4 1.0 C B:GLY67 3.9 31.4 1.0 OG A:SER28 3.9 29.2 1.0 C A:VAL27 3.9 33.4 1.0 CA A:SER28 3.9 26.7 1.0 CD2 A:PHE31 4.1 29.5 1.0 CB B:ASP68 4.2 37.0 1.0 O A:GLY26 4.2 28.6 1.0 CA B:ASP68 4.3 33.2 1.0 CB A:VAL27 4.4 33.2 1.0 CB B:SER66 4.5 30.8 1.0 CE2 A:PHE31 4.5 44.9 1.0 C B:SER66 4.5 30.3 1.0 O A:HOH396 4.6 44.3 1.0 OG B:SER66 4.8 31.3 1.0 N A:VAL27 4.9 31.9 1.0 CA B:SER66 5.0 29.6 1.0 O B:GLY67 5.0 32.4 1.0 NE2 A:GLN72 5.0 29.2 0.5 CG1 A:VAL27 5.0 38.6 1.0

Chlorine binding site 3 out of 3 in the 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl207 b:27.7 occ:1.00 N B:SER28 3.2 24.1 1.0 O B:HOH449 3.3 35.8 1.0 N C:ASP68 3.3 30.0 1.0 N C:GLY67 3.6 28.0 1.0 CB B:SER28 3.7 28.7 1.0 CA B:VAL27 3.8 24.6 1.0 CA C:GLY67 3.8 31.5 1.0 C B:VAL27 3.9 26.0 1.0 C C:GLY67 4.0 30.4 1.0 OG B:SER28 4.0 28.6 1.0 CD2 B:PHE31 4.0 27.1 1.0 CA B:SER28 4.0 28.4 1.0 CB C:ASP68 4.1 34.6 1.0 CB C:SER66 4.2 29.9 1.0 CB B:VAL27 4.3 24.4 1.0 CA C:ASP68 4.3 31.2 1.0 O B:GLY26 4.4 28.4 1.0 CE2 B:PHE31 4.4 34.8 1.0 C C:SER66 4.5 26.4 1.0 O B:HOH301 4.6 38.3 1.0 OG C:SER66 4.6 30.0 1.0 O B:HOH384 4.7 37.2 1.0 CG1 B:VAL27 4.8 33.2 1.0 CA C:SER66 4.8 28.4 1.0 N B:VAL27 4.9 26.7 1.0

L.P.Encell, S.Lovell, N.Mehzabeen, K.P.Battaile, M.G.Wood, K.V.Wood. 1.80A Resolution Structure of Nanoluc Luciferase with Bound Inhibitor Pc 16026576 To Be Published.