Chlorine in PDB 6arf: Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Potassium Ions

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

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

Protein crystallography data

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Potassium Ions, PDB code: 6arf 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) 36.26 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.440, 105.410, 110.420, 90.00, 108.74, 90.00
R / Rfree (%) 16.5 / 20

Other elements in 6arf:

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

Potassium (K) 13 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 6arf

Go back to Chlorine Binding Sites List in 6arf
Chlorine binding site 1 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with 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: Apo Enzyme in Complex with Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:58.2
occ:0.88
 O B:HOH649 2.7 43.2 1.0
O B:HOH579 2.8 47.3 1.0
N A:GLY389 3.2 50.0 1.0
ND2 A:ASN385 3.2 50.6 1.0
CA A:GLY389 3.5 54.0 1.0
NE B:ARG71 3.5 43.6 1.0
C A:GLY387 3.7 49.7 1.0
CD B:ARG71 3.7 46.1 1.0
O A:GLY387 3.8 53.9 1.0
N A:GLY388 3.9 51.0 1.0
CZ B:ARG71 3.9 50.9 1.0
C A:GLY388 3.9 50.1 1.0
O A:GLY386 4.0 45.7 1.0
CA A:GLY387 4.1 48.1 1.0
CG B:ARG71 4.2 44.8 1.0
CG A:ASN385 4.3 52.2 1.0
CA A:GLY388 4.3 51.6 1.0
NH2 B:ARG71 4.4 52.3 1.0
NH1 B:ARG71 4.4 49.3 1.0
ND2 B:ASN68 4.5 36.2 1.0
OD1 A:ASN385 4.5 48.5 1.0
O A:HOH503 4.7 41.1 1.0
C A:GLY386 4.7 49.7 1.0
C A:GLY389 4.7 52.3 1.0
CB B:ARG71 4.7 42.0 1.0
CB A:ALA288 4.8 49.1 1.0
O A:GLY388 4.8 55.3 1.0
N A:GLY387 4.8 48.2 1.0
NZ A:LYS90 4.9 42.3 1.0

Chlorine binding site 2 out of 4 in 6arf

Go back to Chlorine Binding Sites List in 6arf
Chlorine binding site 2 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with 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: Apo Enzyme in Complex with Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:48.9
occ:0.77
 O A:HOH608 2.8 45.4 1.0
O B:HOH598 3.1 40.2 1.0
N B:GLY389 3.3 48.0 1.0
NE A:ARG71 3.3 43.6 1.0
ND2 B:ASN385 3.4 37.0 1.0
CD A:ARG71 3.5 37.8 1.0
CA B:GLY389 3.6 41.2 1.0
CZ A:ARG71 3.6 46.0 1.0
O B:GLY387 3.7 42.9 1.0
C B:GLY387 3.7 45.1 1.0
N B:GLY388 4.0 45.0 1.0
NH1 A:ARG71 4.0 48.0 1.0
C B:GLY388 4.0 46.3 1.0
CG A:ARG71 4.1 36.1 1.0
NH2 A:ARG71 4.2 43.1 1.0
CA B:GLY387 4.2 43.5 1.0
O B:GLY386 4.3 42.5 1.0
CA B:GLY388 4.4 48.6 1.0
O B:HOH597 4.5 42.6 1.0
CG B:ASN385 4.5 39.6 1.0
CB B:ALA288 4.5 39.7 1.0
ND2 A:ASN68 4.6 28.3 1.0
CB A:ARG71 4.7 38.0 1.0
OD1 B:ASN385 4.7 44.6 1.0
C B:GLY389 4.8 44.4 1.0
O B:GLY388 4.9 44.1 1.0
O B:ASN385 5.0 46.2 1.0

Chlorine binding site 3 out of 4 in 6arf

Go back to Chlorine Binding Sites List in 6arf
Chlorine binding site 3 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with 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: Apo Enzyme in Complex with Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:23.5
occ:0.71
 O D:HOH789 2.6 25.7 1.0
O C:HOH683 2.9 24.5 1.0
N C:GLY389 3.2 20.1 1.0
ND2 C:ASN385 3.3 19.0 1.0
NE D:ARG71 3.5 17.4 1.0
CA C:GLY389 3.5 17.1 1.0
CD D:ARG71 3.7 18.4 1.0
C C:GLY387 3.7 24.8 1.0
O C:GLY387 3.7 20.4 1.0
CZ D:ARG71 3.8 17.7 1.0
N C:GLY388 3.9 21.1 1.0
C C:GLY388 4.0 20.3 1.0
O C:GLY386 4.2 20.3 1.0
CG D:ARG71 4.2 20.1 1.0
CA C:GLY387 4.2 24.4 1.0
NH2 D:ARG71 4.3 18.6 1.0
NH1 D:ARG71 4.3 19.5 1.0
CA C:GLY388 4.3 22.9 1.0
CG C:ASN385 4.4 17.0 1.0
CB C:ALA288 4.6 19.2 1.0
ND2 D:ASN68 4.6 12.6 1.0
OD1 C:ASN385 4.6 17.7 1.0
O C:HOH604 4.6 15.9 1.0
CB D:ARG71 4.7 14.2 1.0
O C:GLY388 4.9 21.0 1.0
C C:GLY389 4.9 17.4 1.0
C C:GLY386 4.9 18.3 1.0
N C:GLY387 5.0 20.1 1.0

Chlorine binding site 4 out of 4 in 6arf

Go back to Chlorine Binding Sites List in 6arf
Chlorine binding site 4 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with 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: Apo Enzyme in Complex with Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:22.7
occ:0.81
 O D:HOH619 2.7 25.2 1.0
O C:HOH759 2.8 18.1 1.0
ND2 D:ASN385 3.3 16.4 1.0
N D:GLY389 3.4 17.8 1.0
NE C:ARG71 3.5 12.8 1.0
CD C:ARG71 3.6 14.1 1.0
C D:GLY387 3.6 15.5 1.0
CA D:GLY389 3.7 14.6 1.0
O D:GLY387 3.7 16.5 1.0
N D:GLY388 3.8 16.2 1.0
CZ C:ARG71 3.9 15.8 1.0
CG C:ARG71 4.0 13.9 1.0
CA D:GLY387 4.1 18.1 1.0
C D:GLY388 4.1 17.6 1.0
O D:GLY386 4.2 19.5 1.0
ND2 C:ASN68 4.3 13.5 1.0
CA D:GLY388 4.3 18.5 1.0
CG D:ASN385 4.4 17.4 1.0
NH2 C:ARG71 4.4 13.7 1.0
NH1 C:ARG71 4.5 13.1 1.0
CB C:ARG71 4.5 12.2 1.0
OD1 D:ASN385 4.7 14.6 1.0
CB D:ALA288 4.8 14.2 1.0
O D:HOH599 4.8 17.4 1.0
O C:CYS85 4.8 13.5 1.0
C D:GLY386 4.9 15.4 1.0
N D:GLY387 4.9 16.9 1.0
O D:ASN385 5.0 14.8 1.0
O D:GLY388 5.0 15.9 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 12:44:18 2020

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