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Chlorine in PDB 6et9: Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A

Enzymatic activity of Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A

All present enzymatic activity of Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A:
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 at 2.75 A, PDB code: 6et9 was solved by S.Engilberge, B.Voegeli, E.Girard, F.Riobe, O.Maury, T.J.Erb, S.Shima, T.Wagner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.39 / 2.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 106.617, 144.014, 230.585, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 22.5

Other elements in 6et9:

The structure of Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Potassium (K) 8 atoms
Zinc (Zn) 4 atoms
Sodium (Na) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A (pdb code 6et9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A, PDB code: 6et9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6et9

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Chlorine binding site 1 out of 6 in the Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A


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 at 2.75 A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl403

b:53.5
occ:1.00
 O F:HOH319 3.2 41.5 1.0
NE F:ARG39 3.4 0.5 1.0
N C:GLY41 3.4 57.2 1.0
NH2 F:ARG39 3.7 0.0 1.0
CB F:ARG38 3.9 95.2 1.0
CA C:GLY41 3.9 54.6 1.0
CZ F:ARG39 4.0 0.5 1.0
CD F:ARG38 4.1 99.5 1.0
N F:ARG39 4.3 99.7 1.0
CB F:ARG39 4.3 0.9 1.0
CG F:ARG39 4.3 0.9 1.0
CD F:ARG39 4.4 0.3 1.0
C C:ASP40 4.5 67.1 1.0
CG F:ARG38 4.5 94.6 1.0
NE F:ARG38 4.6 0.7 1.0
CA C:ASP40 4.8 72.7 1.0
CA F:ARG39 4.9 0.9 1.0

Chlorine binding site 2 out of 6 in 6et9

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Chlorine binding site 2 out of 6 in the Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A


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 at 2.75 A within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl202

b:73.0
occ:1.00
 NZ L:LYS212 4.0 74.1 1.0
NZ E:LYS10 4.2 0.5 1.0
CE E:LYS10 4.7 95.1 1.0

Chlorine binding site 3 out of 6 in 6et9

Go back to Chlorine Binding Sites List in 6et9
Chlorine binding site 3 out of 6 in the Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A


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 at 2.75 A within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl203

b:30.7
occ:1.00
 O E:HOH318 2.2 25.5 1.0
NE E:ARG38 3.3 82.2 1.0
N B:GLY41 3.6 49.6 1.0
CB E:ARG38 3.8 82.0 1.0
NE E:ARG39 3.8 91.5 1.0
CA B:GLY41 3.8 48.0 1.0
CD E:ARG38 3.9 81.1 1.0
NH2 E:ARG39 4.1 93.3 1.0
CB E:ARG39 4.1 89.5 1.0
N E:ARG39 4.2 85.5 1.0
CZ E:ARG38 4.4 81.8 1.0
CZ E:ARG39 4.4 93.5 1.0
CG E:ARG38 4.4 80.3 1.0
NH1 E:ARG38 4.5 83.1 1.0
O B:HOH556 4.5 48.7 1.0
CA E:ARG39 4.8 87.7 1.0
C B:ASP40 4.8 59.8 1.0
CD E:ARG39 4.8 91.6 1.0
O E:HOH324 4.8 35.4 1.0
C B:GLY41 5.0 45.2 1.0

Chlorine binding site 4 out of 6 in 6et9

Go back to Chlorine Binding Sites List in 6et9
Chlorine binding site 4 out of 6 in the Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl203

b:33.5
occ:1.00
 O G:HOH328 3.1 33.6 1.0
NE G:ARG38 3.2 63.8 1.0
NE G:ARG39 3.5 72.8 1.0
N D:GLY41 3.5 36.1 1.0
NH2 G:ARG39 3.7 73.9 1.0
O G:HOH308 3.8 34.4 1.0
CD G:ARG38 3.9 62.5 1.0
CB G:ARG38 3.9 63.7 1.0
CA D:GLY41 3.9 35.5 1.0
CZ G:ARG39 4.0 74.2 1.0
NH2 G:ARG38 4.0 64.7 1.0
CZ G:ARG38 4.1 63.3 1.0
N G:ARG39 4.4 67.2 1.0
CB G:ARG39 4.4 71.3 1.0
CG G:ARG39 4.4 71.3 1.0
CG G:ARG38 4.5 61.9 1.0
CD G:ARG39 4.5 73.2 1.0
C D:ASP40 4.7 35.7 1.0
CA D:ASP40 4.9 36.6 1.0

Chlorine binding site 5 out of 6 in 6et9

Go back to Chlorine Binding Sites List in 6et9
Chlorine binding site 5 out of 6 in the Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl203

b:87.0
occ:1.00
 NH1 H:ARG39 2.9 0.7 1.0
NE H:ARG39 3.0 0.8 1.0
NE H:ARG38 3.1 0.7 1.0
CZ H:ARG39 3.3 0.7 1.0
CB H:ARG38 3.7 0.4 1.0
CD H:ARG38 3.8 0.9 1.0
NH1 H:ARG38 3.9 0.7 1.0
CZ H:ARG38 3.9 0.6 1.0
N H:ARG39 4.2 0.2 1.0
N A:GLY41 4.2 72.3 1.0
CD H:ARG39 4.3 0.6 1.0
CG H:ARG38 4.3 0.2 1.0
CB H:ARG39 4.4 0.7 1.0
CG H:ARG39 4.4 0.5 1.0
CA A:GLY41 4.6 70.1 1.0
NH2 H:ARG39 4.6 0.6 1.0
O H:CYS37 4.9 0.4 1.0
CA H:ARG38 4.9 0.5 1.0
CA H:ARG39 5.0 0.5 1.0

Chlorine binding site 6 out of 6 in 6et9

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Chlorine binding site 6 out of 6 in the Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of the Acetoacetyl-Coa-Thiolase/Hmg-Coa-Synthase Complex From Methanothermococcus Thermolithotrophicus at 2.75 A within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl403

b:47.1
occ:1.00
 O I:HOH521 2.9 16.9 1.0
N K:ALA113 3.3 26.9 1.0
N I:LYS89 3.4 40.4 1.0
N K:PHE112 3.6 34.3 1.0
CA K:PHE112 3.7 27.7 1.0
CA I:VAL88 3.8 33.5 1.0
C K:GLU111 3.8 32.1 1.0
C I:VAL88 3.9 33.3 1.0
N I:PRO90 3.9 30.5 1.0
CB K:GLU111 3.9 40.8 1.0
C I:LYS89 3.9 39.0 1.0
CA I:LYS89 3.9 41.8 1.0
C K:PHE112 4.0 26.8 1.0
O K:HOH505 4.0 16.1 1.0
CD I:PRO90 4.1 31.2 1.0
CG1 I:VAL88 4.1 35.1 1.0
O K:GLU111 4.3 32.5 1.0
CA I:PRO90 4.3 29.4 1.0
CA K:GLU111 4.4 36.0 1.0
CA K:ALA113 4.4 26.7 1.0
O I:ALA87 4.5 35.0 1.0
CB I:VAL88 4.5 35.0 1.0
O I:LYS89 4.6 39.4 1.0
CB I:PRO90 4.6 29.5 1.0
OE1 K:GLU111 4.7 50.4 1.0
CG K:GLU111 4.7 43.5 1.0
N I:VAL88 4.8 33.5 1.0
CG I:PRO90 4.8 30.6 1.0
CD K:GLU111 4.9 49.3 1.0
CB K:ALA113 4.9 27.3 1.0
O I:VAL88 4.9 34.4 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 Jul 27 22:39:04 2024

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