Chlorine in PDB 6esq: Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa

Enzymatic activity of Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa

All present enzymatic activity of Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa:
2.3.1.9; 2.3.3.10;

Protein crystallography data

The structure of Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa, PDB code: 6esq was solved by B.Voegeli, S.Engilberge, E.Girard, F.Riobe, O.Maury, J.T.Erb, S.Shima, T.Wagner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.29 / 2.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 107.603, 145.176, 230.891, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 23

Other elements in 6esq:

The structure of Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa also contains other interesting chemical elements:

Potassium (K) 4 atoms
Zinc (Zn) 4 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa (pdb code 6esq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa, PDB code: 6esq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6esq

Go back to Chlorine Binding Sites List in 6esq
Chlorine binding site 1 out of 3 in the Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa


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 Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl202

b:0.3
occ:1.00
 HE E:ARG39 1.8 0.6 1.0
HE E:ARG38 2.1 0.2 1.0
HH21 E:ARG39 2.3 0.3 1.0
H B:GLY41 2.6 78.5 1.0
NE E:ARG39 2.7 0.9 1.0
HH21 E:ARG38 3.0 0.3 1.0
NH2 E:ARG39 3.0 0.8 1.0
NE E:ARG38 3.1 0.3 1.0
CZ E:ARG39 3.3 0.2 1.0
HB2 E:ARG38 3.5 0.7 1.0
HA3 B:GLY41 3.5 80.6 1.0
N B:GLY41 3.6 79.4 1.0
HB3 E:ARG38 3.6 0.9 1.0
NH2 E:ARG38 3.7 0.9 1.0
HD2 E:ARG38 3.8 0.1 1.0
HG2 E:ARG39 3.8 0.1 1.0
CD E:ARG39 3.8 1.0 1.0
CZ E:ARG38 3.9 0.7 1.0
HD2 E:ARG39 3.9 0.0 1.0
HH22 E:ARG39 3.9 0.9 1.0
CD E:ARG38 4.0 0.8 1.0
CB E:ARG38 4.0 0.2 1.0
CA B:GLY41 4.1 78.0 1.0
HA B:ASP40 4.2 85.2 1.0
HB3 B:ASP40 4.3 92.5 1.0
CG E:ARG39 4.4 0.6 1.0
H E:ARG39 4.4 0.2 1.0
HB3 E:ARG39 4.5 0.3 1.0
NH1 E:ARG39 4.6 0.2 1.0
CG E:ARG38 4.6 0.1 1.0
HH22 E:ARG38 4.7 0.2 1.0
H B:GLY42 4.7 65.9 1.0
C B:ASP40 4.7 86.0 1.0
HG21 B:ILE34 4.7 70.4 1.0
HA2 B:GLY41 4.7 75.6 1.0
HD3 E:ARG39 4.7 0.2 1.0
CA B:ASP40 4.9 85.1 1.0
HD3 E:ARG38 4.9 0.2 1.0
N E:ARG39 5.0 0.5 1.0
CB E:ARG39 5.0 0.7 1.0

Chlorine binding site 2 out of 3 in 6esq

Go back to Chlorine Binding Sites List in 6esq
Chlorine binding site 2 out of 3 in the Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa


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 Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl202

b:63.3
occ:0.50
 HH21 F:ARG39 2.3 0.8 1.0
HD2 F:ARG38 2.4 0.1 1.0
HE F:ARG39 2.5 0.2 1.0
H C:GLY41 2.6 0.8 1.0
HD3 F:ARG38 2.7 0.8 1.0
HH11 F:ARG38 2.9 0.6 1.0
CD F:ARG38 3.0 0.7 1.0
NH2 F:ARG39 3.1 0.1 1.0
NE F:ARG39 3.2 0.6 1.0
HB3 F:ARG38 3.5 0.2 1.0
CZ F:ARG39 3.6 0.4 1.0
N C:GLY41 3.6 0.8 1.0
HA3 C:GLY41 3.8 0.3 1.0
HB2 F:ARG38 3.8 0.3 1.0
NH1 F:ARG38 3.9 0.1 1.0
HG3 F:ARG39 3.9 0.4 1.0
HH22 F:ARG39 3.9 0.6 1.0
CG F:ARG38 3.9 0.3 1.0
HA C:ASP40 3.9 0.2 1.0
CB F:ARG38 3.9 0.8 1.0
NE F:ARG38 4.1 0.7 1.0
HB3 C:ASP40 4.1 0.6 1.0
HG3 F:ARG38 4.1 0.8 1.0
CA C:GLY41 4.3 0.2 1.0
H F:ARG39 4.4 0.7 1.0
CZ F:ARG38 4.4 1.0 1.0
CD F:ARG39 4.4 0.8 1.0
HG21 C:ILE34 4.5 0.3 1.0
HH12 F:ARG38 4.6 0.1 1.0
C C:ASP40 4.6 0.4 1.0
CA C:ASP40 4.6 0.1 1.0
CG F:ARG39 4.7 0.4 1.0
HD3 F:ARG39 4.7 0.1 1.0
NH1 F:ARG39 4.8 0.9 1.0
H C:GLY42 4.8 0.7 1.0
HG2 F:ARG38 4.9 0.7 1.0
HA2 C:GLY41 4.9 0.1 1.0
CB C:ASP40 4.9 0.4 1.0
HE F:ARG38 4.9 0.9 1.0

Chlorine binding site 3 out of 3 in 6esq

Go back to Chlorine Binding Sites List in 6esq
Chlorine binding site 3 out of 3 in the Structure of the Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa


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 Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex From Methanothermococcus Thermolithotrophicus Soaked with Acetyl-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl202

b:69.7
occ:0.80
 HH21 G:ARG38 2.5 0.3 1.0
HE G:ARG38 2.5 0.9 1.0
H D:GLY41 2.7 70.8 1.0
HE G:ARG39 2.8 0.7 1.0
HD3 G:ARG39 2.9 0.4 1.0
HB2 G:ARG38 3.2 0.7 1.0
NH2 G:ARG38 3.3 0.6 1.0
NE G:ARG38 3.4 0.1 1.0
NE G:ARG39 3.5 0.8 1.0
HA3 D:GLY41 3.6 70.8 1.0
N D:GLY41 3.7 71.4 1.0
CD G:ARG39 3.7 0.7 1.0
CZ G:ARG38 3.7 0.6 1.0
H G:ARG39 3.9 0.0 1.0
HB2 G:ARG39 4.1 0.4 1.0
HH22 G:ARG38 4.1 0.1 1.0
CA D:GLY41 4.2 69.4 1.0
HD2 G:ARG39 4.2 0.2 1.0
HA D:ASP40 4.2 76.7 1.0
HB3 D:ASP40 4.3 85.4 1.0
CB G:ARG38 4.3 0.7 1.0
H G:ARG38 4.5 0.3 1.0
CD G:ARG38 4.5 0.2 1.0
HH21 G:ARG39 4.6 0.5 1.0
HG21 D:ILE34 4.6 76.6 1.0
CZ G:ARG39 4.6 0.8 1.0
HD2 G:ARG38 4.7 0.5 1.0
C D:ASP40 4.7 81.7 1.0
HB3 G:ARG38 4.7 0.7 1.0
N G:ARG39 4.7 0.9 1.0
HA2 D:GLY41 4.8 65.6 1.0
H D:GLY42 4.8 68.3 1.0
CG G:ARG38 4.9 0.4 1.0
CA D:ASP40 4.9 76.8 1.0
HG3 G:ARG38 4.9 1.0 1.0
CG G:ARG39 4.9 0.0 1.0
CB G:ARG39 4.9 0.2 1.0

Reference:

B.Vogeli, S.Engilberge, E.Girard, F.Riobe, O.Maury, T.J.Erb, S.Shima, T.Wagner. Archaeal Acetoacetyl-Coa Thiolase/Hmg-Coa Synthase Complex Channels the Intermediate Via A Fused Coa-Binding Site. Proc. Natl. Acad. Sci. V. 115 3380 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 29531083
DOI: 10.1073/PNAS.1718649115
Page generated: Sat Dec 12 12:56:22 2020

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