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Chlorine in PDB 8aqi: Nanoluc Luciferase with Bound Coelenteramide in Surface Allosteric Site

Enzymatic activity of Nanoluc Luciferase with Bound Coelenteramide in Surface Allosteric Site

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

Protein crystallography data

The structure of Nanoluc Luciferase with Bound Coelenteramide in Surface Allosteric Site, PDB code: 8aqi 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) 44.35 / 1.99
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 86.979, 87.282, 191.522, 90, 90.06, 90
R / Rfree (%) 18.8 / 20.7

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Chlorine atom in the Nanoluc Luciferase with Bound Coelenteramide in Surface Allosteric Site (pdb code 8aqi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 15 binding sites of Chlorine where determined in the Nanoluc Luciferase with Bound Coelenteramide in Surface Allosteric Site, PDB code: 8aqi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 15 in 8aqi

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Chlorine binding site 1 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:30.0
occ:1.00
 O A:HOH329 2.7 22.3 1.0
C4 B:PG4201 3.3 27.1 1.0
N A:ASP9 3.3 20.1 1.0
C3 B:PG4201 3.5 25.9 1.0
CA A:GLY8 3.8 24.7 1.0
C A:GLY8 4.1 20.8 1.0
CB A:ASP9 4.1 24.3 1.0
CD B:ARG43 4.1 27.2 1.0
NE2 B:HIS57 4.2 28.2 1.0
O3 B:PG4201 4.2 28.9 1.0
CA A:ASP9 4.3 22.8 1.0
O A:ASP9 4.3 31.6 1.0
O A:ILE167 4.3 21.0 1.0
CE1 B:HIS57 4.5 27.7 1.0
NE B:ARG43 4.5 33.0 1.0
C5 B:PG4201 4.6 27.8 1.0
O2 B:PG4201 4.6 24.3 1.0
CG A:ASP9 4.6 22.4 1.0
OD2 A:ASP9 4.8 35.9 1.0
C A:ASP9 4.8 25.6 1.0
C6 B:PG4201 4.9 23.2 1.0
OD1 A:ASP9 5.0 23.6 1.0

Chlorine binding site 2 out of 15 in 8aqi

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Chlorine binding site 2 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:31.5
occ:1.00
 NE2 A:HIS93 3.1 45.7 1.0
NH2 A:ARG162 3.3 21.6 1.0
NE A:ARG162 3.3 20.8 1.0
OH A:TYR109 3.5 37.4 1.0
CZ A:ARG162 3.8 25.9 1.0
CE1 A:HIS93 3.8 36.8 1.0
CE1 A:TYR109 3.8 32.2 1.0
CE2 A:PHE151 3.8 30.8 1.0
CE1 A:PHE110 3.9 32.4 1.0
CG2 A:VAL153 3.9 33.0 1.0
CG1 A:VAL153 4.1 43.9 1.0
CZ A:TYR109 4.1 40.7 1.0
CZ A:PHE110 4.2 30.1 1.0
CD2 A:HIS93 4.3 41.6 1.0
CD1 A:LEU22 4.4 52.3 1.0
CB A:VAL153 4.5 34.5 1.0
CD A:ARG162 4.5 25.5 1.0
CZ A:PHE151 4.5 30.8 1.0
CD2 A:LEU18 4.7 27.8 1.0
CD2 A:PHE151 4.8 31.9 1.0
CD1 A:TYR109 5.0 32.8 1.0

Chlorine binding site 3 out of 15 in 8aqi

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Chlorine binding site 3 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:26.8
occ:1.00
 O D:HOH312 2.9 31.8 1.0
O A:HOH305 3.3 24.8 1.0
N C:LEU168 3.5 18.8 1.0
N B:LEU168 3.5 18.9 1.0
CG2 B:ILE167 3.6 18.2 1.0
CG2 C:ILE167 3.8 24.1 1.0
CB C:LEU168 3.9 26.4 1.0
CD2 C:LEU168 4.0 33.2 1.0
CB B:LEU168 4.0 22.5 1.0
O C:LEU168 4.1 22.6 1.0
CA B:ILE167 4.2 24.1 1.0
CA C:ILE167 4.2 25.5 1.0
O B:LEU168 4.2 18.1 1.0
CA C:LEU168 4.3 25.5 1.0
CG B:LEU168 4.3 20.6 1.0
CD1 B:ILE167 4.3 25.4 1.0
CA B:LEU168 4.4 21.9 1.0
C B:ILE167 4.4 24.1 1.0
CB B:ILE167 4.4 19.8 1.0
C C:ILE167 4.4 24.5 1.0
CB C:ILE167 4.5 28.7 1.0
CG C:LEU168 4.5 31.3 1.0
CD1 B:LEU168 4.6 24.1 1.0
NH2 A:ARG11 4.7 23.9 1.0
C C:LEU168 4.7 29.1 1.0
CG1 C:ILE167 4.7 32.1 1.0
C B:LEU168 4.8 23.7 1.0
O D:HOH308 4.8 33.5 1.0
CG1 B:ILE167 4.8 21.4 1.0
NH2 D:ARG11 4.9 22.8 1.0

Chlorine binding site 4 out of 15 in 8aqi

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Chlorine binding site 4 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:35.0
occ:1.00
 NH2 B:ARG141 3.1 34.8 1.0
NH1 B:ARG141 3.5 38.3 1.0
CD1 B:ILE107 3.6 41.0 1.0
ND1 B:HIS93 3.6 37.3 1.0
OD2 B:ASP139 3.6 36.4 1.0
CZ B:ARG141 3.8 36.6 1.0
CG B:ASP139 4.2 32.6 1.0
OD1 B:ASP139 4.2 35.6 1.0
CE1 B:HIS93 4.4 30.8 1.0
CG B:HIS93 4.6 37.0 1.0
CE1 B:PHE151 4.7 25.8 1.0
CB B:HIS93 4.7 33.8 1.0
CG2 B:ILE54 4.8 26.3 1.0
OH B:TYR114 5.0 34.7 1.0
CG1 B:VAL127 5.0 34.5 1.0

Chlorine binding site 5 out of 15 in 8aqi

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Chlorine binding site 5 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:32.3
occ:1.00
 C30 A:CEI201 2.9 25.7 1.0
C29 A:CEI201 2.9 28.0 1.0
N B:LEU46 3.1 32.4 1.0
NH1 A:ARG43 3.4 23.2 1.0
CG1 B:VAL7 3.4 27.3 1.0
CA B:VAL45 3.5 31.5 1.0
CG2 B:VAL45 3.6 37.7 1.0
C B:VAL45 3.8 29.0 1.0
CB B:LEU46 4.0 35.0 1.0
NZ A:LYS53 4.0 58.2 1.0
C31 A:CEI201 4.0 28.4 1.0
CD A:ARG43 4.0 21.4 1.0
C28 A:CEI201 4.0 28.5 1.0
CG2 B:VAL7 4.0 26.6 1.0
CB B:VAL45 4.0 33.4 1.0
CA B:LEU46 4.1 35.9 1.0
CB B:VAL7 4.4 24.0 1.0
CZ A:ARG43 4.4 23.2 1.0
O B:ILE44 4.4 27.3 1.0
NE A:ARG43 4.6 21.9 1.0
CG B:LEU46 4.6 38.7 1.0
N B:VAL45 4.7 29.4 1.0
C32 A:CEI201 4.8 26.4 1.0
O B:LEU46 4.8 35.0 1.0
C27 A:CEI201 4.9 24.6 1.0
OH A:TYR94 4.9 39.4 1.0

Chlorine binding site 6 out of 15 in 8aqi

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Chlorine binding site 6 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:33.2
occ:1.00
 NE2 C:HIS93 2.9 35.4 1.0
NE C:ARG162 3.4 26.7 1.0
NH2 C:ARG162 3.5 39.9 1.0
CE1 C:HIS93 3.5 26.8 1.0
CG1 C:VAL153 3.7 32.0 1.0
CE2 C:PHE151 3.7 31.2 1.0
CG2 C:VAL153 3.7 34.7 1.0
CZ C:ARG162 3.9 26.0 1.0
CD2 C:HIS93 4.2 38.2 1.0
CZ C:PHE151 4.2 25.2 1.0
CB C:VAL153 4.3 39.0 1.0
CE2 C:TYR109 4.4 51.5 1.0
CD C:ARG162 4.6 25.6 1.0
CD2 C:LEU18 4.6 35.1 1.0
ND1 C:HIS93 4.7 36.2 1.0
CD2 C:PHE151 4.8 26.5 1.0
OH C:TYR109 4.8 75.8 1.0

Chlorine binding site 7 out of 15 in 8aqi

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Chlorine binding site 7 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:31.4
occ:1.00
 O D:HOH319 2.9 19.1 1.0
N D:ASP9 2.9 25.7 1.0
CA D:GLY8 3.4 19.0 1.0
C D:GLY8 3.6 17.9 1.0
C6 C:PG4201 3.6 22.7 1.0
O C:HOH307 3.7 28.9 1.0
NE C:ARG43 3.8 44.7 1.0
CB D:ASP9 3.9 27.7 1.0
CA D:ASP9 4.0 25.2 1.0
O D:ASP9 4.1 23.3 1.0
C5 C:PG4201 4.1 22.8 1.0
O D:ILE167 4.2 22.9 1.0
CD C:ARG43 4.2 39.5 1.0
CZ C:ARG43 4.3 48.9 1.0
CE1 C:HIS57 4.5 19.8 1.0
NH2 C:ARG43 4.5 45.4 1.0
C D:ASP9 4.5 24.6 1.0
O3 C:PG4201 4.6 25.1 1.0
CG D:ASP9 4.6 23.0 1.0
O4 C:PG4201 4.7 23.4 1.0
NE2 C:HIS57 4.7 22.9 1.0
O D:GLY8 4.8 18.0 1.0
N D:GLY8 4.8 22.9 1.0
OD2 C:ASP9 4.8 35.3 1.0
OD1 D:ASP9 4.9 26.8 1.0

Chlorine binding site 8 out of 15 in 8aqi

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Chlorine binding site 8 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:32.5
occ:1.00
 NH1 D:ARG162 3.1 47.6 1.0
OH D:TYR109 3.4 29.0 1.0
CE2 D:PHE151 3.7 29.3 1.0
CE1 D:TYR109 3.9 23.2 1.0
CG1 D:VAL153 3.9 32.3 1.0
CZ D:ARG162 4.0 41.2 1.0
CZ D:TYR109 4.1 28.1 1.0
CD D:ARG162 4.2 32.5 1.0
NE D:ARG162 4.4 38.2 1.0
CZ D:PHE151 4.5 34.0 1.0
CD2 D:PHE151 4.5 31.1 1.0
CE1 D:PHE110 4.6 35.6 1.0
CZ D:PHE110 4.7 38.0 1.0
CB D:VAL153 4.8 31.3 1.0
CD2 D:LEU18 4.8 37.7 1.0
CG2 D:VAL153 4.9 31.6 1.0
CG1 D:VAL21 4.9 33.8 1.0

Chlorine binding site 9 out of 15 in 8aqi

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Chlorine binding site 9 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl201

b:34.7
occ:1.00
 O E:HOH318 2.7 35.0 1.0
N E:ASP9 3.3 34.7 1.0
CA E:GLY8 3.5 37.9 1.0
O3 F:PG4201 3.6 26.9 1.0
C E:GLY8 3.9 38.1 1.0
O E:ILE167 4.0 25.1 1.0
C4 F:PG4201 4.0 24.3 1.0
NE F:ARG43 4.1 44.9 1.0
CD F:ARG43 4.1 45.4 1.0
C5 F:PG4201 4.2 24.4 1.0
O E:ASP9 4.2 39.2 1.0
CE1 F:HIS57 4.3 43.0 1.0
NH1 E:ARG166 4.3 33.5 1.0
CA E:ASP9 4.4 34.9 1.0
NE2 F:HIS57 4.5 31.9 1.0
CB E:ASP9 4.6 34.7 1.0
CZ F:ARG43 4.6 49.2 1.0
C3 F:PG4201 4.7 24.8 1.0
C E:ASP9 4.8 34.8 1.0
N E:GLY8 4.9 32.1 1.0
CG E:ASP9 5.0 27.9 1.0
O E:VAL7 5.0 35.7 1.0

Chlorine binding site 10 out of 15 in 8aqi

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Chlorine binding site 10 out of 15 in the Nanoluc Luciferase with Bound Coelenteramide 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 Coelenteramide in Surface Allosteric Site within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl202

b:32.4
occ:1.00
 NE2 E:HIS93 2.8 69.7 1.0
CE1 E:HIS93 3.5 69.1 1.0
NE E:ARG162 3.5 33.3 1.0
NH2 E:ARG162 3.7 37.1 1.0
CE1 E:PHE151 3.8 31.3 1.0
CG2 E:VAL153 3.8 29.7 1.0
CG1 E:VAL153 4.0 36.9 1.0
CD2 E:HIS93 4.0 63.9 1.0
CZ E:ARG162 4.1 31.2 1.0
CZ E:PHE151 4.3 38.0 1.0
CB E:VAL153 4.4 37.4 1.0
CD E:ARG162 4.5 32.4 1.0
CD2 E:LEU18 4.6 22.7 1.0
ND1 E:HIS93 4.7 66.5 1.0
CG1 E:VAL21 4.8 32.3 1.0
CE1 E:TYR109 4.8 35.6 1.0
CD1 E:PHE151 4.9 36.6 1.0

Reference:

M.Nemergut, M.Marek. Crystal Structure of Coelenteramide-Bound Nanoluc Luciferase To Be Published.
Page generated: Thu Dec 28 03:00:32 2023

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