Chlorine in PDB 6are: Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions

Enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions

All present enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions:
2.3.1.9;

Protein crystallography data

The structure of Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions, PDB code: 6are 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) 31.29 / 1.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.360, 106.590, 110.840, 90.00, 104.27, 90.00
R / Rfree (%) 19.4 / 23.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions (pdb code 6are). 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 in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions, PDB code: 6are:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6are

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Chlorine binding site 1 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium 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 in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:10.9
occ:0.61
 O B:HOH798 2.3 16.8 1.0
O A:HOH611 2.7 13.2 1.0
ND2 A:ASN385 3.2 10.3 1.0
NE B:ARG71 3.5 9.3 1.0
N A:GLY389 3.6 10.1 1.0
CD B:ARG71 3.6 8.4 1.0
C A:GLY387 3.8 12.3 1.0
CA A:GLY389 3.8 8.0 1.0
O A:GLY387 3.9 10.7 1.0
CG B:ARG71 3.9 8.0 1.0
CZ B:ARG71 4.0 10.4 1.0
ND2 B:ASN68 4.0 6.7 1.0
N A:GLY388 4.1 8.6 1.0
CA A:GLY387 4.2 10.8 1.0
CB B:ARG71 4.3 7.4 1.0
O A:GLY386 4.3 11.6 1.0
C A:GLY388 4.3 13.1 1.0
CG A:ASN385 4.3 8.3 1.0
NH1 B:ARG71 4.4 9.9 1.0
NH2 B:ARG71 4.6 10.9 1.0
OD1 A:ASN385 4.6 6.6 1.0
CA A:GLY388 4.6 8.9 1.0
O B:CYS85 4.7 6.6 1.0
O A:HOH634 4.8 7.1 1.0
CB B:CYS85 4.9 7.1 1.0
CB A:ALA288 4.9 8.6 1.0
O A:ASN385 5.0 8.0 1.0
C A:GLY386 5.0 9.7 1.0

Chlorine binding site 2 out of 4 in 6are

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Chlorine binding site 2 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium 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 in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:6.5
occ:0.53
 O B:HOH603 2.6 17.9 1.0
O A:HOH738 2.6 8.1 1.0
ND2 B:ASN385 3.2 6.4 1.0
N B:GLY389 3.4 7.0 1.0
NE A:ARG71 3.5 7.0 1.0
CD A:ARG71 3.6 6.5 1.0
CA B:GLY389 3.7 6.8 1.0
C B:GLY387 3.7 7.6 1.0
O B:GLY387 3.7 8.5 1.0
CZ A:ARG71 4.0 7.6 1.0
CG A:ARG71 4.0 6.4 1.0
O B:GLY386 4.0 8.2 1.0
N B:GLY388 4.0 7.5 1.0
ND2 A:ASN68 4.0 5.8 1.0
CA B:GLY387 4.1 9.0 1.0
C B:GLY388 4.2 7.3 1.0
CG B:ASN385 4.3 6.2 1.0
CB A:ARG71 4.4 6.0 1.0
NH1 A:ARG71 4.5 7.1 1.0
CA B:GLY388 4.5 7.6 1.0
NH2 A:ARG71 4.5 7.7 1.0
OD1 B:ASN385 4.6 6.1 1.0
O B:HOH597 4.7 8.3 1.0
C B:GLY386 4.8 7.2 1.0
CB B:ALA288 4.8 7.4 1.0
O A:CYS85 4.9 6.2 1.0
N B:GLY387 4.9 8.7 1.0
O B:ASN385 4.9 6.9 1.0
C B:GLY389 5.0 6.7 1.0
CB A:CYS85 5.0 6.2 1.0

Chlorine binding site 3 out of 4 in 6are

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Chlorine binding site 3 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium 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 in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:25.1
occ:0.82
 O D:HOH656 2.7 26.6 1.0
O C:HOH536 2.8 27.8 1.0
ND2 C:ASN385 3.1 14.4 1.0
N C:GLY389 3.3 18.6 1.0
NE D:ARG71 3.5 18.8 1.0
CD D:ARG71 3.5 17.4 1.0
CA C:GLY389 3.6 17.8 1.0
C C:GLY387 3.7 19.9 1.0
O C:GLY387 3.8 25.4 1.0
CG D:ARG71 3.8 17.8 1.0
CZ D:ARG71 4.0 21.2 1.0
N C:GLY388 4.0 16.5 1.0
C C:GLY388 4.1 18.4 1.0
O C:GLY386 4.1 17.7 1.0
CA C:GLY387 4.2 17.6 1.0
ND2 D:ASN68 4.2 14.2 1.0
CG C:ASN385 4.2 15.9 1.0
CB D:ARG71 4.3 15.8 1.0
CA C:GLY388 4.5 19.1 1.0
NH1 D:ARG71 4.5 21.6 1.0
OD1 C:ASN385 4.5 16.7 1.0
NH2 D:ARG71 4.5 18.8 1.0
C C:GLY386 4.8 16.5 1.0
O D:CYS85 4.9 17.1 1.0
CB C:ALA288 4.9 19.6 1.0
O C:ASN385 4.9 18.2 1.0
O C:HOH591 4.9 15.7 1.0
N C:GLY387 4.9 17.1 1.0
O C:GLY388 5.0 20.1 1.0
CB D:CYS85 5.0 18.1 1.0
C C:GLY389 5.0 17.8 1.0

Chlorine binding site 4 out of 4 in 6are

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Chlorine binding site 4 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase in Complex with Two Tetrahedral Reaction Intermediates and Ammonium 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 in Complex with Two Tetrahedral Reaction Intermediates and Ammonium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl403

b:23.9
occ:0.66
 O C:HOH670 2.5 23.6 1.0
O D:HOH515 2.7 35.1 1.0
ND2 D:ASN385 3.1 20.4 1.0
NE C:ARG71 3.4 20.7 1.0
N D:GLY389 3.5 26.1 1.0
CD C:ARG71 3.5 19.2 1.0
CA D:GLY389 3.7 22.9 1.0
CG C:ARG71 3.8 19.7 1.0
C D:GLY387 3.8 27.0 1.0
O D:GLY387 3.9 28.1 1.0
CZ C:ARG71 4.0 20.5 1.0
ND2 C:ASN68 4.0 15.7 1.0
O D:GLY386 4.0 26.6 1.0
N D:GLY388 4.1 25.6 1.0
C D:GLY388 4.2 27.4 1.0
CA D:GLY387 4.2 25.8 1.0
CG D:ASN385 4.3 21.6 1.0
CB C:ARG71 4.3 17.7 1.0
NH1 C:ARG71 4.5 19.3 1.0
NH2 C:ARG71 4.5 20.3 1.0
CA D:GLY388 4.6 27.9 1.0
OD1 D:ASN385 4.6 23.1 1.0
O C:CYS85 4.7 15.0 1.0
C D:GLY386 4.8 26.3 1.0
O D:HOH521 4.8 20.8 1.0
CB C:CYS85 5.0 16.0 1.0
N D:GLY387 5.0 26.9 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 12:44:17 2020

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