Chlorine in PDB 8aq6: Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site

All present enzymatic activity of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site:
1.13.12.13;

The structure of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site, PDB code: 8aq6 was solved by M.Nemergut, M.Marek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.94 / 1.69
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	86.91, 87.489, 191.761, 90, 90.09, 90
R / Rfree (%)	13.5 / 18.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 22;

Binding sites:

The binding sites of Chlorine atom in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site (pdb code 8aq6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 22 binding sites of Chlorine where determined in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site, PDB code: 8aq6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:31.3 occ:1.00 O A:HOH335 2.8 25.1 1.0 O B:HOH540 3.1 26.0 1.0 N A:ASP9 3.2 22.5 1.0 O B:HOH529 3.3 28.7 1.0 CA A:GLY8 3.5 23.2 1.0 C A:GLY8 3.8 18.7 1.0 O4 B:PG4401 3.9 37.6 1.0 C7 B:PG4401 4.0 37.6 1.0 CD B:ARG43 4.0 48.2 1.0 C8 B:PG4401 4.1 41.0 1.0 O A:ASP9 4.2 24.6 1.0 CA A:ASP9 4.3 19.5 1.0 NE B:ARG43 4.3 43.1 1.0 CB A:ASP9 4.3 21.1 1.0 CE1 B:HIS57 4.3 31.7 1.0 C6 B:PG4401 4.4 39.1 1.0 O A:ILE167 4.4 21.7 1.0 NE2 B:HIS57 4.5 26.1 1.0 CG B:ARG43 4.5 41.7 1.0 CG A:ASP9 4.6 20.3 1.0 CZ B:ARG43 4.7 40.9 1.0 NH2 A:ARG166 4.7 29.0 1.0 C A:ASP9 4.7 23.8 1.0 N A:GLY8 4.7 27.7 1.0 OD2 A:ASP9 4.8 30.2 1.0 NH1 B:ARG43 4.9 32.9 1.0

Chlorine binding site 2 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:32.7 occ:1.00 NE2 A:HIS93 3.0 49.8 1.0 NH2 A:ARG162 3.4 32.0 1.0 NE A:ARG162 3.4 23.8 1.0 CE1 A:HIS93 3.6 42.3 1.0 CE2 A:PHE151 3.7 30.4 1.0 CG1 A:VAL153 3.7 27.1 1.0 CZ A:ARG162 3.9 24.5 1.0 CD2 A:HIS93 4.1 33.5 1.0 CZ A:PHE151 4.2 29.7 1.0 CB A:VAL153 4.5 34.8 1.0 CG2 A:VAL153 4.5 38.0 1.0 CD A:ARG162 4.5 23.7 1.0 CG1 A:VAL21 4.7 32.1 1.0 CD2 A:LEU22 4.7 64.4 1.0 CD2 A:LEU18 4.7 34.0 1.0 CD2 A:PHE151 4.8 31.6 1.0 ND1 A:HIS93 4.8 43.2 1.0 CE2 A:TYR109 5.0 36.5 1.0

Chlorine binding site 3 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:32.1 occ:1.00 N B:LEU46 3.3 29.0 1.0 NH1 A:ARG43 3.3 29.0 1.0 CD A:ARG43 3.6 29.4 1.0 CA B:VAL45 3.8 28.6 1.0 CG1 B:VAL7 4.0 28.1 1.0 CB B:LEU46 4.0 33.0 1.0 C B:VAL45 4.0 30.7 1.0 CB B:VAL45 4.1 35.7 1.0 CZ A:ARG43 4.3 22.2 1.0 CA B:LEU46 4.3 31.9 1.0 NE A:ARG43 4.3 26.4 1.0 CG B:LEU46 4.3 37.0 1.0 OD2 A:ASP55 4.6 47.5 1.0 C1 A:PG4204 4.6 49.0 1.0 CG1 B:VAL45 4.7 36.0 1.0 CG2 B:VAL7 4.8 26.8 1.0 CG A:ARG43 4.8 26.3 1.0 O B:ILE44 4.8 25.5 1.0 O1 A:PG4204 4.8 51.2 1.0 O A:HOH356 4.9 41.1 1.0 O B:LEU46 5.0 27.8 1.0 CB B:VAL7 5.0 26.0 1.0

Chlorine binding site 4 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:22.1 occ:0.50 O A:HOH306 3.1 20.9 1.0 N B:LEU168 3.3 17.9 1.0 CG2 B:ILE167 3.8 21.3 1.0 CA B:ILE167 4.0 20.4 1.0 CB B:LEU168 4.1 21.8 1.0 O A:HOH320 4.1 41.6 1.0 C B:ILE167 4.1 20.2 1.0 CG B:LEU168 4.2 20.9 1.0 O B:LEU168 4.2 20.1 1.0 CA B:LEU168 4.3 18.5 1.0 CB B:ILE167 4.4 19.3 1.0 CD1 B:LEU168 4.5 20.2 1.0 CG1 B:ILE167 4.7 20.7 1.0 C B:LEU168 4.8 17.3 1.0 NH2 A:ARG11 4.9 22.1 1.0

Chlorine binding site 5 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:32.4 occ:1.00 O B:HOH533 3.0 35.3 1.0 N B:ASP9 3.1 20.6 1.0 NH2 B:ARG166 3.1 22.0 1.0 CA B:GLY8 3.4 24.8 1.0 C8 A:PG4204 3.8 42.6 1.0 C B:GLY8 3.8 21.5 1.0 CB B:ARG166 3.8 22.8 1.0 CG B:ARG166 3.9 23.1 1.0 O B:ASP9 4.0 26.2 1.0 O A:HOH337 4.0 36.6 1.0 CD B:ARG166 4.0 23.6 1.0 CA B:ASP9 4.2 24.4 1.0 CZ B:ARG166 4.2 19.5 1.0 CA B:ARG166 4.3 22.5 1.0 CB B:ASP9 4.3 24.6 1.0 C B:ASP9 4.4 22.1 1.0 C7 A:PG4204 4.4 45.0 1.0 O B:HOH536 4.5 33.0 1.0 NE B:ARG166 4.6 23.3 1.0 O5 A:PG4204 4.6 42.5 1.0 N B:GLY8 4.7 22.6 1.0 N B:ILE167 4.8 17.4 1.0 O B:ILE167 4.8 19.7 1.0 O B:VAL7 4.8 21.9 1.0 C B:ARG166 4.9 16.4 1.0

Chlorine binding site 6 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:34.5 occ:1.00 NE2 B:HIS93 2.9 37.0 1.0 NH2 B:ARG162 3.3 27.8 1.0 OH B:TYR109 3.4 39.4 1.0 NE B:ARG162 3.5 24.9 1.0 CE1 B:HIS93 3.6 43.5 1.0 CE1 B:TYR109 3.7 30.5 1.0 CZ B:ARG162 3.8 26.1 1.0 CE2 B:PHE151 3.9 29.6 1.0 CZ B:TYR109 4.1 27.7 1.0 CD2 B:HIS93 4.1 39.0 1.0 CG1 B:VAL153 4.1 29.5 1.0 CE1 B:PHE110 4.1 32.2 1.0 CZ B:PHE151 4.3 25.4 1.0 CZ B:PHE110 4.5 32.7 1.0 CG2 B:VAL153 4.6 28.7 1.0 CB B:VAL153 4.6 24.6 1.0 CD B:ARG162 4.6 21.6 1.0 CD2 B:LEU18 4.8 25.5 1.0 ND1 B:HIS93 4.9 36.9 1.0 CD1 B:TYR109 4.9 29.0 1.0 CD2 B:LEU22 4.9 41.1 1.0 CD2 B:PHE151 5.0 28.1 1.0

Chlorine binding site 7 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:21.4 occ:0.50 O D:HOH310 3.1 21.3 1.0 N C:LEU168 3.4 19.2 1.0 CG2 C:ILE167 3.9 18.2 1.0 CA C:ILE167 4.0 20.6 1.0 CB C:LEU168 4.1 18.7 1.0 CG C:LEU168 4.1 17.1 1.0 C C:ILE167 4.2 19.8 1.0 O D:HOH322 4.2 33.0 1.0 CA C:LEU168 4.2 18.1 1.0 O C:LEU168 4.3 21.9 1.0 CB C:ILE167 4.4 19.3 1.0 CD1 C:LEU168 4.6 21.4 1.0 C C:LEU168 4.8 16.6 1.0 CG1 C:ILE167 4.8 19.9 1.0 NH2 D:ARG11 4.9 20.4 1.0

Chlorine binding site 8 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:31.7 occ:1.00 NE2 C:HIS93 3.1 31.4 1.0 NH2 C:ARG162 3.2 22.7 1.0 O C:HOH331 3.2 36.0 1.0 NE C:ARG162 3.3 20.8 1.0 CZ C:ARG162 3.7 19.4 1.0 CE2 C:PHE151 3.7 20.5 1.0 CE1 C:HIS93 3.9 34.8 1.0 CG1 C:VAL153 4.0 25.0 1.0 CD2 C:HIS93 4.1 26.6 1.0 CZ C:PHE151 4.1 27.9 1.0 CD C:ARG162 4.5 22.4 1.0 CB C:VAL153 4.5 23.4 1.0 CG2 C:VAL153 4.5 30.3 1.0 CD2 C:LEU18 4.7 29.3 1.0 CD2 C:PHE151 4.8 24.6 1.0 CE1 C:PHE110 4.9 38.7 1.0

Chlorine binding site 9 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl202 b:27.0 occ:1.00 OH D:TYR109 3.2 25.8 1.0 NH2 D:ARG162 3.3 21.4 1.0 NE D:ARG162 3.4 20.2 1.0 NE2 D:HIS93 3.7 40.5 1.0 CE1 D:TYR109 3.8 34.5 1.0 CZ D:ARG162 3.8 24.3 1.0 CE2 D:PHE151 3.9 25.9 1.0 CZ D:TYR109 4.0 30.1 1.0 CG1 D:VAL153 4.0 24.9 1.0 CE1 D:PHE110 4.2 31.2 1.0 CD2 D:HIS93 4.2 39.9 1.0 CZ D:PHE110 4.3 31.6 1.0 CD2 D:LEU18 4.5 27.9 1.0 CZ D:PHE151 4.5 23.9 1.0 CD D:ARG162 4.5 22.3 1.0 CD2 D:LEU22 4.5 36.5 1.0 CB D:VAL153 4.6 24.0 1.0 CG2 D:VAL153 4.6 26.8 1.0 CD2 D:PHE151 4.9 23.8 1.0 CE1 D:HIS93 5.0 43.5 1.0 CD1 D:TYR109 5.0 32.6 1.0

Chlorine binding site 10 out of 22 in the Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Nanoluc Luciferase with Bound Furimamide in Surface Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl203 b:26.6 occ:1.00 O C:HOH309 3.1 21.5 1.0 O D:HOH324 3.1 21.0 1.0 N D:ASP9 3.3 23.3 1.0 O C:HOH333 3.3 25.4 1.0 C1 C:PG4201 3.5 41.6 1.0 CA D:GLY8 3.5 23.2 1.0 CD C:ARG43 3.7 43.0 1.0 C2 C:PG4201 3.8 35.0 1.0 C D:GLY8 3.9 21.3 1.0 CE1 C:HIS57 3.9 34.6 1.0 NE C:ARG43 4.0 37.0 1.0 O1 C:PG4201 4.1 57.5 1.0 CG C:ARG43 4.2 39.0 1.0 O2 C:PG4201 4.3 33.0 1.0 NE2 C:HIS57 4.3 25.8 1.0 CA D:ASP9 4.3 21.4 1.0 O D:ILE167 4.4 19.6 1.0 O D:ASP9 4.4 20.2 1.0 CB D:ASP9 4.4 23.1 1.0 CZ C:ARG43 4.6 44.2 1.0 CG D:ASP9 4.8 27.3 1.0 C3 C:PG4201 4.8 38.0 1.0 C D:ASP9 4.8 20.2 1.0 OD1 C:ASP9 4.9 28.3 1.0 NH1 C:ARG43 4.9 34.2 1.0 NH2 D:ARG166 4.9 22.8 1.0 N D:GLY8 4.9 24.1 1.0

M.Nemergut, M.Marek. Crystal Structure of Furimamide-Bound Nanoluc Luciferase To Be Published.