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Chlorine in PDB 6ofc: Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine

Enzymatic activity of Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine

All present enzymatic activity of Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine:
6.3.5.1;

Protein crystallography data

The structure of Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine, PDB code: 6ofc was solved by W.Chuenchor, T.I.Doukov, B.Gerratana, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.09 / 3.14
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 179.270, 179.270, 208.180, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine (pdb code 6ofc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine, PDB code: 6ofc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6ofc

Go back to Chlorine Binding Sites List in 6ofc
Chlorine binding site 1 out of 4 in the Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl704

b:80.2
occ:1.00
 OG1 A:THR463 3.7 65.9 1.0
CA A:ASP497 3.8 66.9 1.0
O A:ASP497 3.9 69.0 1.0
O A:MET499 4.2 63.0 1.0
CB A:ASP497 4.3 68.3 1.0
C A:ASP497 4.3 68.2 1.0
O2S A:SFH701 4.3 66.7 1.0
CD1 A:LEU466 4.5 50.1 1.0
O A:GLY496 4.7 65.4 1.0
N A:ASP497 4.8 64.8 1.0
CB A:THR463 4.8 59.9 1.0
CG1 A:VAL477 4.8 46.3 1.0
O4S A:SFH701 5.0 60.4 1.0

Chlorine binding site 2 out of 4 in 6ofc

Go back to Chlorine Binding Sites List in 6ofc
Chlorine binding site 2 out of 4 in the Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl705

b:60.8
occ:1.00
 O A:MET663 3.4 58.8 1.0
OG A:SER630 3.7 46.7 1.0
N A:MET663 3.8 52.4 1.0
O A:SER661 3.8 52.1 1.0
C A:ASP662 3.9 51.6 1.0
O A:SER630 4.0 54.0 1.0
C A:MET663 4.0 53.2 1.0
CA A:ASP662 4.1 51.0 1.0
O A:HOH805 4.1 62.5 1.0
O D:ALA357 4.5 55.5 1.0
CA A:MET663 4.5 53.9 1.0
C A:SER630 4.6 57.9 1.0
O A:ASP662 4.6 50.1 1.0
CD2 D:LEU358 4.7 49.0 1.0
C A:SER661 4.7 49.0 1.0
CB D:ALA357 4.8 50.9 1.0
N A:SER664 4.8 48.8 1.0
N6X A:SFH702 4.8 69.0 1.0
N A:ASP662 4.8 48.2 1.0
CB A:SER630 4.9 44.2 1.0
CA A:SER630 4.9 50.8 1.0
C D:ALA357 5.0 55.9 1.0

Chlorine binding site 3 out of 4 in 6ofc

Go back to Chlorine Binding Sites List in 6ofc
Chlorine binding site 3 out of 4 in the Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl704

b:64.0
occ:1.00
 O B:MET499 3.6 44.4 1.0
OG1 B:THR463 3.8 51.6 1.0
O B:ASP497 4.0 58.9 1.0
CA B:ASP497 4.1 54.9 1.0
C B:ASP497 4.4 55.0 1.0
CG1 B:VAL477 4.4 39.6 1.0
CA B:GLY479 4.4 47.8 1.0
CD1 B:LEU466 4.5 38.5 1.0
CB B:ASP497 4.7 54.5 1.0
O B:GLY496 4.8 53.5 1.0
CB B:THR463 4.8 51.2 1.0
O2S B:SFH701 4.8 55.9 1.0
C B:MET499 4.8 37.4 1.0
CG2 B:THR463 4.9 48.0 1.0

Chlorine binding site 4 out of 4 in 6ofc

Go back to Chlorine Binding Sites List in 6ofc
Chlorine binding site 4 out of 4 in the Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of M. Tuberculosis Glutamine-Dependent Nad+ Synthetase Complexed with Sulfonamide Derivative 1, Pyrophosphate, and Glutamine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl702

b:63.4
occ:1.00
 O D:MET499 3.1 55.0 1.0
O D:ASP497 3.2 51.3 1.0
OG1 D:THR463 3.4 62.0 1.0
CA D:ASP497 3.4 57.7 1.0
C D:ASP497 3.6 55.1 1.0
O D:GLY496 3.8 57.9 1.0
CB D:ASP497 4.3 63.0 1.0
C D:MET499 4.3 48.9 1.0
CB D:THR463 4.4 59.3 1.0
N D:ASP497 4.4 61.8 1.0
CG2 D:THR463 4.5 53.2 1.0
C D:GLY496 4.5 58.2 1.0
CG1 D:VAL477 4.6 52.6 1.0
N D:GLN498 4.7 62.8 1.0
CD1 D:LEU466 4.7 55.4 1.0
CB D:SER500 4.8 51.3 1.0
N D:MET499 4.8 48.8 1.0
CA D:GLY479 4.9 51.0 1.0
CA D:THR463 4.9 53.9 1.0
O D:LEU478 5.0 53.0 1.0

Reference:

W.Chuenchor, T.I.Doukov, K.Chang, M.Resto, C.S.Yun, B.Gerratana. Different Ways to Transport Ammonia in Human and Mycobacterium Tuberculosis Nad+ Synthetases Nat Commun 2020.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-019-13845-4
Page generated: Mon Jul 29 12:39:43 2024

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