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Chlorine in PDB 4ubt: Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.

Enzymatic activity of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.

All present enzymatic activity of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.:
2.3.1.16;

Protein crystallography data

The structure of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa., PDB code: 4ubt was solved by C.M.Schaefer, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.68 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 76.660, 100.180, 107.950, 90.00, 99.90, 90.00
R / Rfree (%) 14.5 / 17.4

Other elements in 4ubt:

The structure of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. (pdb code 4ubt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa., PDB code: 4ubt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 1 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:74.8
occ:1.00
 O A:GLY229 3.5 38.7 1.0
CG A:ARG166 3.8 29.5 1.0
O A:HOH742 3.8 48.2 1.0
CZ A:ARG166 3.9 37.6 1.0
CA A:GLY229 4.0 36.2 1.0
NE A:ARG166 4.0 32.9 1.0
NH2 A:ARG166 4.1 32.2 1.0
C A:GLY229 4.2 38.1 1.0
NH1 A:ARG166 4.3 33.5 1.0
CD A:ARG166 4.5 29.6 1.0
OD2 A:ASP170 4.6 35.2 1.0
O A:HOH711 4.8 46.5 1.0
CB A:ARG166 4.9 28.3 1.0

Chlorine binding site 2 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 2 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:67.4
occ:1.00
 ND1 A:HIS48 2.6 47.7 0.4
O A:HOH668 2.9 45.0 1.0
N A:ALA49 3.0 31.0 1.0
O A:HOH525 3.1 57.7 1.0
CE1 A:HIS48 3.4 39.5 0.4
CG A:HIS48 3.6 45.5 0.4
CB A:ALA49 3.7 33.2 1.0
CA A:HIS48 3.7 42.1 0.6
CA A:HIS48 3.8 41.9 0.4
C A:HIS48 3.8 34.3 1.0
CG1 A:VAL38 3.9 33.7 1.0
CA A:ALA49 3.9 30.5 1.0
CB A:HIS48 3.9 43.0 0.6
CB A:HIS48 4.0 43.2 0.4
O A:HOH725 4.0 55.4 1.0
O A:HOH778 4.2 54.1 1.0
O A:HOH732 4.3 44.0 1.0
CG A:HIS48 4.4 46.8 0.6
NE2 A:HIS48 4.5 30.3 0.4
OD1 A:ASP39 4.5 44.3 1.0
ND1 A:HIS48 4.6 49.3 0.6
CD2 A:HIS48 4.6 37.7 0.4

Chlorine binding site 3 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 3 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:60.6
occ:1.00
 O B:HOH638 2.6 34.0 1.0
O B:HOH564 2.8 31.5 1.0
CD2 B:LEU323 3.8 36.2 1.0
CD1 B:PHE172 3.9 29.8 1.0
CB B:PHE172 3.9 28.5 1.0
CA B:PHE172 4.1 31.2 1.0
CG1 B:VAL171 4.1 37.5 1.0
O B:HOH666 4.2 48.6 1.0
O B:HOH673 4.3 40.8 1.0
N B:PHE172 4.3 30.2 1.0
CG B:PHE172 4.4 29.6 1.0
O B:HOH652 4.6 41.0 1.0
O B:ASP168 4.6 32.0 1.0
O B:HOH705 4.7 43.6 1.0
C B:VAL171 4.8 30.9 1.0
CB B:VAL171 4.9 33.9 1.0
CD1 B:LEU323 5.0 29.6 1.0
CE1 B:PHE172 5.0 31.6 1.0
CG B:LEU323 5.0 31.2 1.0

Chlorine binding site 4 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 4 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:56.0
occ:1.00
 NE2 B:HIS48 2.6 25.1 0.4
CE1 B:HIS48 3.4 21.1 0.4
CE1 B:HIS83 3.5 26.1 1.0
CG B:PRO81 3.6 21.6 1.0
CD2 B:HIS48 3.6 31.8 0.4
CA B:GLY50 3.6 21.8 0.6
CA B:GLY50 3.6 22.1 0.4
CB B:PRO81 3.7 18.8 1.0
N B:GLY50 4.2 19.9 0.4
N B:GLY50 4.2 19.6 0.6
ND1 B:HIS83 4.3 24.3 1.0
NE2 B:HIS83 4.5 23.6 1.0
ND1 B:HIS48 4.6 41.1 0.4
CG B:HIS48 4.7 36.0 0.4
C B:GLY50 4.7 27.1 0.6
C B:GLY50 4.8 26.3 0.4
O B:HOH590 4.8 29.3 1.0
O B:HOH781 4.9 46.3 1.0

Chlorine binding site 5 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 5 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:67.9
occ:1.00
 O C:HOH688 2.6 43.7 1.0
N B:LEU213 3.1 29.3 1.0
CA B:ARG212 3.6 38.9 0.5
CA B:ARG212 3.6 39.9 0.5
O B:HOH717 3.7 34.9 1.0
CB B:ARG212 3.8 44.1 0.5
CB B:LEU213 3.8 31.0 1.0
C B:ARG212 3.8 31.6 1.0
CG B:LEU213 3.9 31.4 1.0
O C:HOH699 4.0 47.8 1.0
CA B:LEU213 4.1 26.7 1.0
CB B:ARG212 4.1 44.5 0.5
OE1 B:GLN197 4.3 37.6 1.0
NE2 B:GLN197 4.3 39.2 1.0
O C:HOH669 4.4 45.5 1.0
CD1 B:LEU213 4.5 32.2 1.0
O B:ARG211 4.5 45.5 1.0
CG B:ARG212 4.6 46.2 0.5
O C:HOH674 4.6 40.5 1.0
CD B:GLN197 4.7 39.3 1.0
O C:HOH613 4.8 32.0 1.0
N B:ARG212 4.8 35.7 1.0

Chlorine binding site 6 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 6 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:78.0
occ:1.00
 O B:HOH735 3.3 30.2 1.0
N B:THR223 3.5 35.7 1.0
O B:THR223 3.7 36.4 1.0
O B:HOH768 3.8 51.3 1.0
O B:ARG221 4.0 29.0 1.0
CB B:THR223 4.1 32.0 1.0
CA B:THR223 4.2 36.0 1.0
O B:HOH679 4.2 41.5 1.0
CB B:GLN177 4.2 27.5 1.0
CA B:GLU222 4.3 41.4 1.0
C B:GLN177 4.3 30.5 1.0
O B:GLN177 4.3 28.6 1.0
C B:THR223 4.4 41.6 1.0
N B:ARG178 4.4 28.5 1.0
C B:GLU222 4.4 40.0 1.0
OG1 B:THR223 4.5 32.7 1.0
CA B:ARG178 4.5 29.6 1.0
O B:HOH704 4.5 46.1 1.0
O B:HOH734 4.8 33.5 1.0
C B:ARG221 4.9 33.1 1.0
CA B:GLN177 5.0 26.2 1.0

Chlorine binding site 7 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 7 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl407

b:74.5
occ:1.00
 NH1 B:ARG140 2.7 55.8 1.0
O B:LEU148 2.9 35.5 1.0
O B:ILE146 3.4 33.5 1.0
N B:LEU148 3.5 29.6 1.0
C B:LEU148 3.7 33.0 1.0
CZ B:ARG140 3.7 58.4 1.0
NE1 B:TRP144 3.8 31.9 1.0
NH2 B:ARG140 3.9 56.0 1.0
CA B:LEU148 4.0 29.5 1.0
CB B:LEU148 4.1 26.7 1.0
O B:HOH804 4.3 44.0 1.0
O B:HOH801 4.5 61.2 1.0
CD1 B:TRP144 4.5 35.5 1.0
C B:ASP147 4.6 33.0 1.0
C B:ILE146 4.6 37.4 1.0
CA B:ASP147 4.7 33.0 1.0
N B:PRO149 4.8 31.5 1.0
CE2 B:TRP144 4.9 32.4 1.0
NE B:ARG140 4.9 52.5 1.0

Chlorine binding site 8 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 8 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl405

b:65.3
occ:1.00
 O C:HOH735 2.7 42.2 1.0
O B:HOH634 2.9 41.8 1.0
OE1 C:GLN181 3.2 60.5 1.0
CG C:GLN181 3.3 46.6 1.0
CD C:GLN181 3.6 53.2 1.0
CB C:ALA185 3.7 32.3 1.0
CB B:ALA185 3.9 30.1 1.0
O C:GLN181 4.3 29.6 1.0
O B:HOH759 4.4 39.4 1.0
O B:HOH766 4.5 51.2 1.0
O C:HOH623 4.7 29.8 1.0
CB C:GLN181 4.7 30.2 1.0
NE2 C:GLN181 4.8 41.3 1.0
C C:GLN181 4.8 31.3 1.0
NE2 B:GLN181 4.9 53.0 1.0
CA C:ALA185 5.0 31.0 1.0
O C:HOH710 5.0 46.5 1.0
NE2 B:GLN181 5.0 49.1 0.0

Chlorine binding site 9 out of 10 in 4ubt

Go back to Chlorine Binding Sites List in 4ubt
Chlorine binding site 9 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl403

b:62.8
occ:1.00
 OG D:SER194 2.6 29.5 1.0
O D:HOH575 2.8 37.5 1.0
O D:HOH676 3.1 42.6 1.0
CB D:SER194 3.2 28.0 1.0
CA D:SER194 3.6 25.3 1.0
CB D:ALA36 4.1 28.9 1.0
CD D:PRO195 4.3 29.1 1.0
CE D:LYS40 4.3 53.8 1.0
O D:HOH544 4.4 42.6 1.0
O D:HOH567 4.4 35.7 1.0
C D:SER194 4.5 25.4 1.0
CD D:LYS40 4.6 44.3 1.0
N D:SER194 4.6 24.4 1.0
CG D:LYS40 4.7 42.1 1.0
N D:PRO195 4.7 27.0 1.0
O D:ILE193 4.7 25.0 1.0
O D:ALA36 4.8 26.9 1.0
CA D:ALA36 4.8 27.1 1.0
OG1 D:THR10 4.9 26.3 1.0
O D:HOH742 4.9 45.5 1.0

Chlorine binding site 10 out of 10 in 4ubt

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Chlorine binding site 10 out of 10 in the Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Structure of the C93S Variant of the 3-Ketoacyl-Coa Thiolase FADA5 From M. Tuberculosis in Complex with A Steroid and Coa. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl404

b:35.6
occ:1.00
 OG D:SER93 3.0 24.7 0.8
N D:GLY379 3.0 21.5 1.0
N D:SER93 3.3 19.2 1.0
CB D:SER93 3.4 22.6 0.8
OG D:SER93 3.4 24.4 0.1
S1P D:COA401 3.4 55.5 0.4
CB D:SER93 3.4 23.5 0.1
CB D:GLN92 3.6 19.3 1.0
NE2 D:GLN151 3.7 34.5 0.5
CA D:GLY379 3.9 24.1 1.0
CA D:SER93 3.9 19.3 0.8
S1P D:COA401 3.9 60.5 0.6
CA D:ALA378 3.9 21.3 1.0
CA D:SER93 3.9 20.3 0.1
C2P D:COA401 3.9 53.3 0.4
C D:ALA378 3.9 22.2 1.0
C D:GLN92 4.2 15.8 1.0
OE1 D:GLN151 4.4 43.4 0.5
CA D:GLN92 4.4 19.2 1.0
CG1 D:VAL349 4.5 18.6 0.5
CD D:GLN151 4.5 34.7 0.5
NE2 D:GLN92 4.5 27.7 1.0
C2P D:COA401 4.5 47.3 0.6
CB D:ALA378 4.6 19.9 1.0
CG D:GLN92 4.6 22.1 1.0
C3P D:COA401 4.7 44.6 0.6
C3P D:COA401 4.8 45.0 0.4
O D:CYS377 4.9 21.9 1.0

Reference:

C.M.Schaefer, R.Lu, N.M.Nesbitt, J.Schiebel, N.S.Sampson, C.Kisker. FADA5 A Thiolase From Mycobacterium Tuberculosis: A Steroid-Binding Pocket Reveals the Potential For Drug Development Against Tuberculosis. Structure 2014.
ISSN: ISSN 0969-2126
PubMed: 25482540
DOI: 10.1016/J.STR.2014.10.010
Page generated: Fri Jul 26 02:10:38 2024

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