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Fluorine in PDB 4c73: Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6

Enzymatic activity of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6

All present enzymatic activity of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6:
2.3.1.41;

Protein crystallography data

The structure of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6, PDB code: 4c73 was solved by J.Schiebel, K.Kapilashrami, A.Fekete, G.R.Bommineni, C.M.Schaefer, M.J.Mueller, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 91.89 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.470, 89.130, 183.780, 90.00, 90.00, 90.00
R / Rfree (%) 14.468 / 17.311

Other elements in 4c73:

The structure of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6 also contains other interesting chemical elements:

Potassium (K) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6 (pdb code 4c73). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6, PDB code: 4c73:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4c73

Go back to Fluorine Binding Sites List in 4c73
Fluorine binding site 1 out of 6 in the Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1427

b:39.2
occ:1.00
 F2 A:TLH1427 0.0 39.2 1.0
C10 A:TLH1427 1.3 36.7 1.0
F1 A:TLH1427 2.1 36.0 1.0
F A:TLH1427 2.1 34.5 1.0
C9 A:TLH1427 2.4 22.6 1.0
O1 A:TLH1427 2.6 26.9 1.0
CD1 A:PHE237 2.7 11.0 1.0
CE1 A:PHE237 3.5 14.1 1.0
CG A:PHE237 3.5 12.0 1.0
CG2 A:THR315 3.5 12.3 1.0
C8 A:TLH1427 3.6 15.3 1.0
CB A:PHE237 3.7 12.9 1.0
CB A:THR313 4.0 15.6 1.0
OG1 A:THR313 4.1 17.6 1.0
O A:ALA215 4.2 14.6 1.0
O2 A:TLH1427 4.2 22.3 1.0
CB A:ALA215 4.3 15.2 1.0
C11 A:TLH1427 4.3 20.4 1.0
CD2 A:HIS345 4.4 14.7 1.0
CG2 A:THR313 4.5 12.7 1.0
CD2 A:PHE237 4.6 10.9 1.0
CZ A:PHE237 4.6 11.2 1.0
N A:PHE237 4.6 11.7 1.0
C7 A:TLH1427 4.7 12.5 1.0
CA A:PHE237 4.8 11.4 1.0
CB A:THR315 4.9 16.5 1.0
NE2 A:HIS345 4.9 13.0 1.0
OG1 A:THR315 4.9 16.6 1.0
O A:TLH1427 4.9 13.8 1.0

Fluorine binding site 2 out of 6 in 4c73

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Fluorine binding site 2 out of 6 in the Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1427

b:34.5
occ:1.00
 F A:TLH1427 0.0 34.5 1.0
C10 A:TLH1427 1.3 36.7 1.0
F2 A:TLH1427 2.1 39.2 1.0
F1 A:TLH1427 2.2 36.0 1.0
C9 A:TLH1427 2.4 22.6 1.0
O2 A:TLH1427 2.9 22.3 1.0
O1 A:TLH1427 3.0 26.9 1.0
C8 A:TLH1427 3.2 15.3 1.0
C11 A:TLH1427 3.4 20.4 1.0
CZ A:PHE404 3.7 13.9 1.0
CE1 A:PHE404 3.7 10.3 1.0
CB A:ALA215 3.8 15.2 1.0
CG2 A:THR315 4.1 12.3 1.0
CD1 A:PHE237 4.2 11.0 1.0
O A:HOH2346 4.3 16.0 1.0
CE1 A:PHE237 4.4 14.1 1.0
C7 A:TLH1427 4.5 12.5 1.0
O A:HOH2313 4.6 23.3 1.0
NE2 A:GLN171 4.7 15.7 1.0
O A:HOH2258 4.8 25.4 1.0
C5 A:TLH1427 4.9 18.7 1.0
CE2 A:PHE404 4.9 13.7 1.0
CA A:ALA215 5.0 14.3 1.0
O A:HOH2314 5.0 42.7 1.0

Fluorine binding site 3 out of 6 in 4c73

Go back to Fluorine Binding Sites List in 4c73
Fluorine binding site 3 out of 6 in the Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1427

b:36.0
occ:1.00
 F1 A:TLH1427 0.0 36.0 1.0
C10 A:TLH1427 1.3 36.7 1.0
F2 A:TLH1427 2.1 39.2 1.0
F A:TLH1427 2.2 34.5 1.0
C9 A:TLH1427 2.3 22.6 1.0
O2 A:TLH1427 2.6 22.3 1.0
C8 A:TLH1427 2.8 15.3 1.0
C11 A:TLH1427 2.9 20.4 1.0
CG2 A:THR315 3.0 12.3 1.0
OG1 A:THR313 3.1 17.6 1.0
OG1 A:THR315 3.4 16.6 1.0
O1 A:TLH1427 3.4 26.9 1.0
O A:HOH2346 3.4 16.0 1.0
CB A:THR313 3.7 15.6 1.0
CB A:THR315 3.8 16.5 1.0
CG2 A:THR313 4.0 12.7 1.0
C7 A:TLH1427 4.1 12.5 1.0
C5 A:TLH1427 4.3 18.7 1.0
C6 A:TLH1427 4.4 13.9 1.0
CD1 A:PHE237 4.7 11.0 1.0
O A:TLH1427 4.7 13.8 1.0
N A:THR315 4.9 13.3 1.0
CA A:THR315 5.0 12.9 1.0

Fluorine binding site 4 out of 6 in 4c73

Go back to Fluorine Binding Sites List in 4c73
Fluorine binding site 4 out of 6 in the Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1421

b:45.8
occ:1.00
 F2 B:TLH1421 0.0 45.8 1.0
C10 B:TLH1421 1.3 38.4 1.0
F1 B:TLH1421 2.1 38.7 1.0
F B:TLH1421 2.1 38.5 1.0
C9 B:TLH1421 2.4 25.5 1.0
O1 B:TLH1421 2.6 32.4 1.0
CD2 B:PHE237 2.7 17.6 1.0
CG B:PHE237 3.4 18.1 1.0
CB B:PHE237 3.5 15.7 1.0
CG2 B:THR315 3.5 19.4 1.0
CE2 B:PHE237 3.5 17.7 1.0
C8 B:TLH1421 3.6 18.0 1.0
CB B:THR313 3.8 21.0 1.0
OG1 B:THR313 3.9 23.0 1.0
O2 B:TLH1421 4.2 25.2 1.0
O B:ALA215 4.2 21.3 1.0
CB B:ALA215 4.2 20.2 1.0
C11 B:TLH1421 4.3 26.1 1.0
CG2 B:THR313 4.3 19.2 1.0
CD2 B:HIS345 4.5 15.0 1.0
CD1 B:PHE237 4.5 19.8 1.0
N B:PHE237 4.6 17.3 1.0
CZ B:PHE237 4.7 19.7 1.0
CA B:PHE237 4.7 19.2 1.0
C7 B:TLH1421 4.7 16.3 1.0
CB B:THR315 4.8 21.1 1.0
O B:THR313 4.9 19.4 1.0
NE2 B:HIS345 4.9 14.3 1.0
OG1 B:THR315 4.9 20.3 1.0
O B:TLH1421 4.9 15.6 1.0
C B:ALA215 5.0 20.3 1.0

Fluorine binding site 5 out of 6 in 4c73

Go back to Fluorine Binding Sites List in 4c73
Fluorine binding site 5 out of 6 in the Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1421

b:38.5
occ:1.00
 F B:TLH1421 0.0 38.5 1.0
C10 B:TLH1421 1.3 38.4 1.0
F2 B:TLH1421 2.1 45.8 1.0
F1 B:TLH1421 2.2 38.7 1.0
C9 B:TLH1421 2.3 25.5 1.0
O2 B:TLH1421 2.9 25.2 1.0
O1 B:TLH1421 3.0 32.4 1.0
C8 B:TLH1421 3.2 18.0 1.0
C11 B:TLH1421 3.4 26.1 1.0
CB B:ALA215 3.6 20.2 1.0
CZ B:PHE404 3.7 16.2 1.0
CE1 B:PHE404 3.8 16.0 1.0
CD2 B:PHE237 4.0 17.6 1.0
O B:HOH2108 4.1 30.8 1.0
CE2 B:PHE237 4.2 17.7 1.0
CG2 B:THR315 4.2 19.4 1.0
O B:HOH2252 4.5 12.2 1.0
O B:HOH2221 4.5 17.8 1.0
C7 B:TLH1421 4.5 16.3 1.0
NE2 B:GLN171 4.6 16.0 1.0
CA B:ALA215 4.9 21.8 1.0
C5 B:TLH1421 4.9 24.8 1.0
CE2 B:PHE404 4.9 13.4 1.0
O B:ALA215 5.0 21.3 1.0

Fluorine binding site 6 out of 6 in 4c73

Go back to Fluorine Binding Sites List in 4c73
Fluorine binding site 6 out of 6 in the Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of M. Tuberculosis C171Q Kasa in Complex with TLM6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1421

b:38.7
occ:1.00
 F1 B:TLH1421 0.0 38.7 1.0
C10 B:TLH1421 1.3 38.4 1.0
F2 B:TLH1421 2.1 45.8 1.0
F B:TLH1421 2.2 38.5 1.0
C9 B:TLH1421 2.4 25.5 1.0
O2 B:TLH1421 2.5 25.2 1.0
C8 B:TLH1421 2.8 18.0 1.0
C11 B:TLH1421 2.8 26.1 1.0
CG2 B:THR315 3.0 19.4 1.0
OG1 B:THR313 3.2 23.0 1.0
O B:HOH2252 3.3 12.2 1.0
O1 B:TLH1421 3.4 32.4 1.0
OG1 B:THR315 3.4 20.3 1.0
CB B:THR313 3.7 21.0 1.0
CB B:THR315 3.8 21.1 1.0
CG2 B:THR313 4.1 19.2 1.0
C7 B:TLH1421 4.2 16.3 1.0
C5 B:TLH1421 4.2 24.8 1.0
O B:HOH2108 4.3 30.8 1.0
C6 B:TLH1421 4.4 20.5 1.0
CD2 B:PHE237 4.7 17.6 1.0
O B:TLH1421 4.8 15.6 1.0
N B:THR315 4.9 19.5 1.0
CB B:ALA215 4.9 20.2 1.0
CA B:THR315 5.0 20.7 1.0

Reference:

J.Schiebel, K.Kapilashrami, A.Fekete, G.R.Bommineni, C.M.Schaefer, M.J.Mueller, P.J.Tonge, C.Kisker. Structural Basis For the Recognition of Mycolic Acid Precursors By Kasa, A Condensing Enzyme and Drug Target From Mycobacterium Tuberculosis J.Biol.Chem. V. 288 34190 2013.
ISSN: ISSN 0021-9258
PubMed: 24108128
DOI: 10.1074/JBC.M113.511436
Page generated: Thu Aug 1 00:40:41 2024

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