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Chlorine in PDB 6arg: Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium Ions

Enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium Ions

All present enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium Ions:
2.3.1.9;

Protein crystallography data

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium Ions, PDB code: 6arg 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) 36.20 / 1.78
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.260, 105.370, 110.260, 90.00, 108.69, 90.00
R / Rfree (%) 18.2 / 22

Other elements in 6arg:

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium Ions also contains other interesting chemical elements:

Rubidium (Rb) 13 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium Ions (pdb code 6arg). 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: Apo Enzyme in Complex with Rubidium Ions, PDB code: 6arg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6arg

Go back to Chlorine Binding Sites List in 6arg
Chlorine binding site 1 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium 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: Apo Enzyme in Complex with Rubidium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:30.0
occ:0.70
 O B:HOH609 2.8 39.1 1.0
O B:HOH655 2.9 38.0 1.0
N A:GLY389 3.1 34.1 1.0
NE B:ARG71 3.3 34.4 1.0
ND2 A:ASN385 3.4 30.7 1.0
C A:GLY387 3.5 40.2 1.0
CD B:ARG71 3.5 31.2 1.0
CA A:GLY389 3.6 34.3 1.0
O A:GLY387 3.7 39.6 1.0
N A:GLY388 3.7 36.1 1.0
CZ B:ARG71 3.7 35.6 1.0
C A:GLY388 3.9 37.3 1.0
CA A:GLY387 3.9 38.9 1.0
CG B:ARG71 4.0 31.2 1.0
CA A:GLY388 4.2 37.2 1.0
NH2 B:ARG71 4.2 38.5 1.0
O A:GLY386 4.2 32.5 1.0
NH1 B:ARG71 4.3 34.6 1.0
ND2 B:ASN68 4.5 26.7 1.0
CG A:ASN385 4.5 31.3 1.0
CB A:ALA288 4.6 44.6 1.0
CB B:ARG71 4.7 27.9 1.0
N A:GLY387 4.7 39.2 1.0
O A:GLY388 4.8 39.4 1.0
C A:GLY386 4.8 35.2 1.0
OD1 A:ASN385 4.8 32.0 1.0
C A:GLY389 4.8 35.5 1.0
O A:HOH517 4.8 31.5 1.0
O A:ASN385 4.9 34.0 1.0

Chlorine binding site 2 out of 4 in 6arg

Go back to Chlorine Binding Sites List in 6arg
Chlorine binding site 2 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium 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: Apo Enzyme in Complex with Rubidium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:30.0
occ:0.71
 O B:HOH607 2.8 38.6 1.0
O A:HOH647 2.9 39.6 1.0
N B:GLY389 3.2 38.3 1.0
ND2 B:ASN385 3.3 31.5 1.0
NE A:ARG71 3.3 32.3 1.0
C B:GLY387 3.4 33.9 1.0
O B:GLY387 3.5 36.4 1.0
CD A:ARG71 3.5 31.0 1.0
CA B:GLY389 3.6 35.9 1.0
CZ A:ARG71 3.7 34.4 1.0
N B:GLY388 3.7 33.8 1.0
CA B:GLY387 3.9 29.9 1.0
C B:GLY388 3.9 35.4 1.0
CG A:ARG71 4.0 30.0 1.0
O B:GLY386 4.1 29.9 1.0
CA B:GLY388 4.2 37.3 1.0
NH2 A:ARG71 4.2 34.9 1.0
NH1 A:ARG71 4.2 34.6 1.0
CG B:ASN385 4.4 31.0 1.0
CB A:ARG71 4.6 28.6 1.0
ND2 A:ASN68 4.6 24.0 1.0
OD1 B:ASN385 4.6 31.9 1.0
CB B:ALA288 4.7 33.9 1.0
N B:GLY387 4.7 28.3 1.0
O B:HOH612 4.7 34.0 1.0
C B:GLY386 4.8 31.2 1.0
O B:ASN385 4.8 36.5 1.0
O B:GLY388 4.9 37.7 1.0
C B:GLY389 4.9 34.6 1.0

Chlorine binding site 3 out of 4 in 6arg

Go back to Chlorine Binding Sites List in 6arg
Chlorine binding site 3 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium 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: Apo Enzyme in Complex with Rubidium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl404

b:25.2
occ:0.98
 O D:HOH741 2.9 24.3 1.0
O C:HOH627 2.9 17.3 1.0
N C:GLY389 3.2 14.7 1.0
NE D:ARG71 3.3 12.7 1.0
ND2 C:ASN385 3.3 12.7 1.0
CA C:GLY389 3.6 14.1 1.0
O C:GLY387 3.6 18.7 1.0
C C:GLY387 3.6 19.6 1.0
CD D:ARG71 3.6 12.7 1.0
CZ D:ARG71 3.8 13.3 1.0
N C:GLY388 3.8 15.4 1.0
C C:GLY388 3.9 16.0 1.0
CG D:ARG71 4.0 12.2 1.0
CA C:GLY387 4.1 18.9 1.0
O C:GLY386 4.2 12.9 1.0
CA C:GLY388 4.2 16.0 1.0
NH2 D:ARG71 4.3 14.1 1.0
NH1 D:ARG71 4.4 13.0 1.0
CG C:ASN385 4.4 12.6 1.0
ND2 D:ASN68 4.6 13.1 1.0
CB D:ARG71 4.6 11.7 1.0
CB C:ALA288 4.7 14.2 1.0
OD1 C:ASN385 4.7 13.0 1.0
O C:HOH622 4.7 13.6 1.0
O C:GLY388 4.8 16.5 1.0
C C:GLY386 4.9 13.8 1.0
N C:GLY387 4.9 17.4 1.0
C C:GLY389 4.9 13.5 1.0
O C:ASN385 5.0 14.2 1.0

Chlorine binding site 4 out of 4 in 6arg

Go back to Chlorine Binding Sites List in 6arg
Chlorine binding site 4 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Rubidium 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: Apo Enzyme in Complex with Rubidium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl405

b:21.4
occ:1.00
 O C:HOH790 2.7 18.3 1.0
O D:HOH568 2.8 21.4 1.0
ND2 D:ASN385 3.3 11.3 1.0
N D:GLY389 3.4 12.6 1.0
NE C:ARG71 3.5 9.8 1.0
CD C:ARG71 3.6 10.4 1.0
C D:GLY387 3.7 12.8 1.0
CA D:GLY389 3.7 12.8 1.0
O D:GLY387 3.8 12.6 1.0
N D:GLY388 3.9 12.1 1.0
CA D:GLY387 4.0 12.8 1.0
CG C:ARG71 4.0 9.2 1.0
CZ C:ARG71 4.0 10.9 1.0
ND2 C:ASN68 4.1 9.7 1.0
O D:GLY386 4.1 13.0 1.0
C D:GLY388 4.2 12.1 1.0
CB C:ARG71 4.4 8.9 1.0
CG D:ASN385 4.4 11.1 1.0
CA D:GLY388 4.4 12.4 1.0
NH2 C:ARG71 4.5 10.7 1.0
NH1 C:ARG71 4.6 10.6 1.0
OD1 D:ASN385 4.6 11.2 1.0
O C:CYS85 4.7 10.8 1.0
O D:HOH640 4.8 12.9 1.0
C D:GLY386 4.8 13.4 1.0
N D:GLY387 4.8 12.2 1.0
CB D:ALA288 4.9 10.6 1.0
O D:ASN385 4.9 11.5 1.0
CB C:CYS85 5.0 10.0 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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