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Chlorine in PDB 6aqp: Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions

Enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions

All present enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions:
2.3.1.9;

Protein crystallography data

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions, PDB code: 6aqp was solved by A.C.Marshall, C.S.Bond, J.B.Bruning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.91 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.370, 106.980, 111.090, 90.00, 104.18, 90.00
R / Rfree (%) 17.5 / 21.9

Other elements in 6aqp:

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions also contains other interesting chemical elements:

Potassium (K) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions (pdb code 6aqp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions, PDB code: 6aqp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6aqp

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Chlorine binding site 1 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:19.3
occ:0.59
 O B:HOH742 2.4 18.0 1.0
O A:HOH536 2.9 22.7 1.0
ND2 A:ASN385 3.2 23.2 1.0
NE B:ARG71 3.4 19.5 1.0
N A:GLY389 3.4 20.6 1.0
CD B:ARG71 3.5 18.7 1.0
CA A:GLY389 3.7 21.0 1.0
C A:GLY387 3.8 25.2 1.0
CZ B:ARG71 3.8 18.2 1.0
O A:GLY387 3.8 28.9 1.0
CG B:ARG71 3.9 17.1 1.0
N A:GLY388 4.0 22.4 1.0
C A:GLY388 4.1 21.8 1.0
CA A:GLY387 4.2 22.4 1.0
O A:GLY386 4.2 23.1 1.0
ND2 B:ASN68 4.3 16.5 1.0
CG A:ASN385 4.3 24.1 1.0
NH1 B:ARG71 4.4 21.8 1.0
CB B:ARG71 4.4 16.9 1.0
NH2 B:ARG71 4.4 19.4 1.0
CA A:GLY388 4.5 22.2 1.0
OD1 A:ASN385 4.7 18.5 1.0
CB A:ALA288 4.7 21.7 1.0
O A:HOH558 4.8 14.0 1.0
O B:CYS85 4.9 17.3 1.0
C A:GLY386 4.9 23.2 1.0
CB B:CYS85 4.9 17.2 1.0
C A:GLY389 5.0 18.3 1.0

Chlorine binding site 2 out of 4 in 6aqp

Go back to Chlorine Binding Sites List in 6aqp
Chlorine binding site 2 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:28.3
occ:0.58
 O A:HOH779 2.3 13.3 1.0
O B:HOH504 3.0 28.2 1.0
ND2 B:ASN385 3.1 21.3 1.0
N B:GLY389 3.2 28.7 1.0
NE A:ARG71 3.5 27.1 1.0
CA B:GLY389 3.5 23.5 1.0
CD A:ARG71 3.6 25.4 1.0
C B:GLY387 3.7 35.8 1.0
N B:GLY388 3.9 33.2 1.0
CZ A:ARG71 3.9 27.6 1.0
O B:GLY387 3.9 33.6 1.0
C B:GLY388 3.9 28.7 1.0
O B:GLY386 4.1 32.9 1.0
CG A:ARG71 4.2 20.2 1.0
CA B:GLY387 4.2 34.5 1.0
CG B:ASN385 4.2 22.7 1.0
CA B:GLY388 4.3 31.5 1.0
ND2 A:ASN68 4.3 17.3 1.0
NH1 A:ARG71 4.3 24.4 1.0
NH2 A:ARG71 4.5 29.9 1.0
OD1 B:ASN385 4.6 21.3 1.0
CB A:ARG71 4.6 18.7 1.0
C B:GLY389 4.7 26.6 1.0
C B:GLY386 4.8 33.9 1.0
CB B:ALA288 4.8 26.5 1.0
O B:ASN385 4.8 37.1 1.0
O B:GLY388 4.9 30.8 1.0
O B:HOH595 4.9 15.2 1.0
N B:GLY387 4.9 35.6 1.0
O A:CYS85 5.0 16.3 1.0

Chlorine binding site 3 out of 4 in 6aqp

Go back to Chlorine Binding Sites List in 6aqp
Chlorine binding site 3 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl404

b:12.5
occ:0.57
 O D:HOH876 2.5 11.3 1.0
O C:HOH544 2.8 13.8 1.0
ND2 C:ASN385 3.1 11.0 1.0
N C:GLY389 3.3 10.7 1.0
NE D:ARG71 3.4 10.2 1.0
CD D:ARG71 3.6 10.6 1.0
CA C:GLY389 3.7 11.0 1.0
C C:GLY387 3.7 11.8 1.0
O C:GLY387 3.8 14.4 1.0
N C:GLY388 3.9 10.2 1.0
CZ D:ARG71 3.9 13.7 1.0
C C:GLY388 4.0 11.4 1.0
CG D:ARG71 4.1 9.6 1.0
O C:GLY386 4.1 14.8 1.0
CA C:GLY387 4.1 11.6 1.0
CG C:ASN385 4.2 8.4 1.0
ND2 D:ASN68 4.3 8.4 1.0
CA C:GLY388 4.3 10.2 1.0
NH1 D:ARG71 4.4 14.0 1.0
NH2 D:ARG71 4.5 13.4 1.0
CB D:ARG71 4.5 7.6 1.0
OD1 C:ASN385 4.5 6.8 1.0
O C:ASN385 4.7 12.3 1.0
O C:HOH809 4.8 6.4 1.0
C C:GLY386 4.8 12.0 1.0
CB C:ALA288 4.9 12.4 1.0
C C:GLY389 4.9 7.7 1.0
N C:GLY387 4.9 11.2 1.0
O C:GLY388 4.9 11.8 1.0
O D:CYS85 5.0 6.7 1.0

Chlorine binding site 4 out of 4 in 6aqp

Go back to Chlorine Binding Sites List in 6aqp
Chlorine binding site 4 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl405

b:13.6
occ:0.62
 O C:HOH816 2.6 9.8 1.0
O D:HOH621 2.9 12.8 1.0
N D:GLY389 3.1 8.8 1.0
ND2 D:ASN385 3.3 6.3 1.0
NE C:ARG71 3.3 7.9 1.0
CA D:GLY389 3.5 6.5 1.0
CD C:ARG71 3.5 7.8 1.0
C D:GLY387 3.6 9.3 1.0
O D:GLY387 3.7 9.8 1.0
N D:GLY388 3.8 7.2 1.0
CZ C:ARG71 3.8 8.2 1.0
C D:GLY388 3.9 8.7 1.0
O D:GLY386 4.1 8.6 1.0
CA D:GLY387 4.1 8.7 1.0
CG C:ARG71 4.1 7.3 1.0
CA D:GLY388 4.3 7.3 1.0
NH2 C:ARG71 4.4 8.7 1.0
ND2 C:ASN68 4.4 6.7 1.0
CG D:ASN385 4.4 7.1 1.0
NH1 C:ARG71 4.4 8.0 1.0
CB C:ARG71 4.5 6.8 1.0
CB D:ALA288 4.7 7.4 1.0
OD1 D:ASN385 4.7 5.8 1.0
O D:HOH632 4.7 7.4 1.0
C D:GLY386 4.8 8.1 1.0
C D:GLY389 4.8 6.4 1.0
O D:GLY388 4.8 7.6 1.0
O D:ASN385 4.9 7.7 1.0
N D:GLY387 4.9 7.1 1.0
O C:CYS85 5.0 6.7 1.0

Reference:

A.C.Marshall, C.S.Bond, J.B.Bruning. Structure of Aspergillus Fumigatus Cytosolic Thiolase: Trapped Tetrahedral Reaction Intermediates and Activation By Monovalent Cations Acs Catalysis V.8(3) 1973 2018.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.7B02873
Page generated: Fri Jul 26 22:12:58 2024

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