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Chlorine in PDB 6arl: 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: 6arl 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) 52.72 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.250, 105.440, 110.280, 90.00, 108.78, 90.00
R / Rfree (%) 20.1 / 24.1

Other elements in 6arl:

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 6arl). 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: 6arl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6arl

Go back to Chlorine Binding Sites List in 6arl
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:38.7
occ:0.84
O B:HOH590 2.8 41.1 1.0
O B:HOH647 2.9 31.0 1.0
N A:GLY389 3.2 36.9 1.0
ND2 A:ASN385 3.3 34.6 1.0
NE B:ARG71 3.3 36.1 1.0
C A:GLY387 3.5 40.9 1.0
CA A:GLY389 3.6 36.7 1.0
O A:GLY387 3.6 39.7 1.0
CD B:ARG71 3.7 33.9 1.0
CZ B:ARG71 3.8 37.1 1.0
N A:GLY388 3.8 43.3 1.0
C A:GLY388 3.9 42.5 1.0
CA A:GLY387 4.0 41.1 1.0
CG B:ARG71 4.1 32.8 1.0
NH2 B:ARG71 4.2 39.3 1.0
O A:GLY386 4.2 38.5 1.0
CA A:GLY388 4.2 43.0 1.0
ND2 B:ASN68 4.4 28.8 1.0
NH1 B:ARG71 4.4 35.9 1.0
CG A:ASN385 4.4 34.9 1.0
CB B:ARG71 4.6 29.8 1.0
CB A:ALA288 4.6 41.2 1.0
O A:GLY388 4.7 42.7 1.0
OD1 A:ASN385 4.8 35.1 1.0
N A:GLY387 4.8 41.9 1.0
O A:ASN385 4.8 37.5 1.0
C A:GLY386 4.8 40.3 1.0
C A:GLY389 4.9 37.4 1.0
O A:HOH511 4.9 27.7 1.0

Chlorine binding site 2 out of 4 in 6arl

Go back to Chlorine Binding Sites List in 6arl
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:49.1
occ:1.00
O A:HOH621 2.7 30.0 1.0
O B:HOH568 2.8 40.0 1.0
ND2 B:ASN385 3.3 32.8 1.0
NE A:ARG71 3.4 31.8 1.0
N B:GLY389 3.4 39.9 1.0
CD A:ARG71 3.5 30.5 1.0
C B:GLY387 3.7 41.2 1.0
O B:GLY387 3.8 43.7 1.0
CA B:GLY389 3.8 38.2 1.0
CZ A:ARG71 3.8 32.8 1.0
CG A:ARG71 3.9 29.8 1.0
N B:GLY388 4.0 39.4 1.0
CA B:GLY387 4.0 36.7 1.0
O B:GLY386 4.0 32.2 1.0
C B:GLY388 4.1 43.0 1.0
ND2 A:ASN68 4.3 24.4 1.0
NH2 A:ARG71 4.3 33.7 1.0
NH1 A:ARG71 4.4 32.6 1.0
CG B:ASN385 4.4 31.8 1.0
CA B:GLY388 4.4 43.7 1.0
CB A:ARG71 4.5 28.2 1.0
OD1 B:ASN385 4.6 32.8 1.0
CB B:ALA288 4.7 43.7 1.0
O B:HOH604 4.7 38.7 1.0
C B:GLY386 4.8 34.0 1.0
N B:GLY387 4.8 34.7 1.0
O A:CYS85 4.9 29.5 1.0

Chlorine binding site 3 out of 4 in 6arl

Go back to Chlorine Binding Sites List in 6arl
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:Cl405

b:22.6
occ:0.86
O D:HOH729 2.8 15.5 1.0
O C:HOH604 2.9 14.5 1.0
N C:GLY389 3.2 13.2 1.0
ND2 C:ASN385 3.3 11.5 1.0
NE D:ARG71 3.3 12.4 1.0
CA C:GLY389 3.5 12.7 1.0
CD D:ARG71 3.6 11.8 1.0
C C:GLY387 3.6 15.3 1.0
O C:GLY387 3.6 15.6 1.0
CZ D:ARG71 3.8 12.9 1.0
N C:GLY388 3.9 14.5 1.0
C C:GLY388 3.9 14.3 1.0
CG D:ARG71 4.0 11.4 1.0
CA C:GLY387 4.1 14.9 1.0
O C:GLY386 4.2 12.6 1.0
NH2 D:ARG71 4.3 13.5 1.0
CA C:GLY388 4.3 14.9 1.0
NH1 D:ARG71 4.4 12.8 1.0
CG C:ASN385 4.4 11.3 1.0
ND2 D:ASN68 4.5 11.6 1.0
CB D:ARG71 4.6 10.8 1.0
O C:HOH565 4.6 14.4 1.0
OD1 C:ASN385 4.6 11.1 1.0
CB C:ALA288 4.6 14.1 1.0
O C:GLY388 4.8 14.8 1.0
N C:GLY387 4.9 14.6 1.0
C C:GLY386 4.9 13.3 1.0
C C:GLY389 4.9 12.6 1.0

Chlorine binding site 4 out of 4 in 6arl

Go back to Chlorine Binding Sites List in 6arl
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:Cl407

b:15.3
occ:0.84
O C:HOH788 2.7 16.7 1.0
O D:HOH586 2.9 23.4 1.0
ND2 D:ASN385 3.3 9.1 1.0
N D:GLY389 3.4 10.7 1.0
NE C:ARG71 3.5 8.7 1.0
CD C:ARG71 3.5 8.4 1.0
C D:GLY387 3.7 10.5 1.0
CA D:GLY389 3.7 10.8 1.0
O D:GLY387 3.8 10.4 1.0
CG C:ARG71 3.9 8.1 1.0
N D:GLY388 3.9 11.5 1.0
CZ C:ARG71 4.0 9.1 1.0
CA D:GLY387 4.1 10.6 1.0
O D:GLY386 4.1 10.9 1.0
C D:GLY388 4.1 11.6 1.0
ND2 C:ASN68 4.2 8.3 1.0
CB C:ARG71 4.4 7.8 1.0
CA D:GLY388 4.4 11.4 1.0
CG D:ASN385 4.4 9.2 1.0
NH2 C:ARG71 4.6 9.4 1.0
NH1 C:ARG71 4.6 9.2 1.0
OD1 D:ASN385 4.7 9.2 1.0
O C:CYS85 4.7 9.3 1.0
O D:HOH551 4.8 14.6 1.0
C D:GLY386 4.9 11.3 1.0
N D:GLY387 4.9 10.7 1.0
CB D:ALA288 4.9 10.7 1.0
O D:ASN385 5.0 9.6 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: Sat Dec 12 12:44:23 2020

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