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Chlorine in PDB 6za6: M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+

Enzymatic activity of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+

All present enzymatic activity of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+:
4.2.99.21; 5.4.4.2; 5.4.99.5;

Protein crystallography data

The structure of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+, PDB code: 6za6 was solved by M.Mori, S.Villa, F.Meneghetti, M.Bellinzoni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.63 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 88.040, 116.900, 94.090, 90.00, 91.60, 90.00
R / Rfree (%) 19.6 / 21.4

Other elements in 6za6:

The structure of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ also contains other interesting chemical elements:

Barium (Ba) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ (pdb code 6za6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+, PDB code: 6za6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6za6

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Chlorine binding site 1 out of 5 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:52.0
occ:1.00
 O A:HOH624 2.8 40.2 1.0
NE A:ARG405 3.4 32.3 1.0
O A:HOH755 3.5 47.2 1.0
N A:GLY419 3.5 28.6 1.0
CD A:LYS438 3.6 33.8 1.0
CA A:ALA418 3.7 27.7 1.0
CB A:ALA418 3.9 27.4 1.0
CB A:LEU404 4.0 28.9 1.0
NH2 A:ARG405 4.0 33.9 1.0
OH A:TYR385 4.1 33.7 1.0
C A:ALA418 4.2 28.1 1.0
CZ A:ARG405 4.2 32.8 1.0
CD2 A:LEU404 4.2 31.1 1.0
O A:GLY419 4.2 31.9 1.0
CD A:ARG405 4.3 31.1 1.0
CB A:LYS438 4.3 29.5 1.0
CE1 A:TYR385 4.4 29.5 1.0
CD1 A:LEU404 4.4 30.9 1.0
CG A:LEU404 4.4 30.6 1.0
CG A:LYS438 4.5 31.1 1.0
O A:ARG417 4.5 26.1 1.0
CA A:GLY419 4.5 30.2 1.0
N A:ARG405 4.6 27.6 1.0
CE A:LYS438 4.6 35.3 1.0
NZ A:LYS438 4.7 34.9 1.0
CZ A:TYR385 4.7 31.2 1.0
C A:GLY419 4.8 31.5 1.0
CA A:LEU404 4.8 28.4 1.0
N A:ALA418 4.9 26.6 1.0

Chlorine binding site 2 out of 5 in 6za6

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Chlorine binding site 2 out of 5 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:37.2
occ:1.00
 O B:HOH660 2.9 43.5 1.0
O B:HOH723 2.9 32.4 1.0
NE B:ARG405 3.4 30.2 1.0
N B:GLY419 3.5 24.3 1.0
O B:HOH694 3.5 37.0 1.0
CD B:LYS438 3.6 23.0 1.0
CA B:ALA418 3.7 23.7 1.0
CB B:ALA418 4.0 23.9 1.0
CB B:LEU404 4.0 24.6 1.0
NH2 B:ARG405 4.0 30.1 1.0
OH B:TYR385 4.1 32.3 1.0
C B:ALA418 4.1 24.0 1.0
O B:GLY419 4.2 23.6 1.0
CZ B:ARG405 4.2 30.0 1.0
CD2 B:LEU404 4.2 27.9 1.0
CD B:ARG405 4.3 28.0 1.0
CD1 B:LEU404 4.4 27.6 1.0
CG B:LEU404 4.4 26.8 1.0
CB B:LYS438 4.4 22.1 1.0
NZ B:LYS438 4.4 25.7 1.0
CE1 B:TYR385 4.4 28.3 1.0
CA B:GLY419 4.5 24.4 1.0
CE B:LYS438 4.5 22.8 1.0
CG B:LYS438 4.5 22.3 1.0
O B:ARG417 4.6 22.8 1.0
N B:ARG405 4.6 23.9 1.0
O B:HOH879 4.6 38.4 1.0
C B:GLY419 4.7 24.1 1.0
CZ B:TYR385 4.8 30.0 1.0
CA B:LEU404 4.8 23.8 1.0
N B:ALA418 4.9 23.4 1.0

Chlorine binding site 3 out of 5 in 6za6

Go back to Chlorine Binding Sites List in 6za6
Chlorine binding site 3 out of 5 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:32.6
occ:1.00
 NE B:ARG189 3.1 31.6 1.0
NH1 B:ARG189 3.5 30.7 1.0
CZ B:ARG189 3.7 32.4 1.0
CG B:ARG190 4.0 27.1 1.0
CG2 B:VAL193 4.1 30.2 1.0
CD B:ARG189 4.1 31.2 1.0
CG B:ARG189 4.5 30.4 1.0
CA B:ARG190 4.7 26.1 1.0
CD B:ARG190 4.9 28.4 1.0
N B:ARG190 4.9 26.3 1.0
CB B:ARG190 4.9 25.8 1.0

Chlorine binding site 4 out of 5 in 6za6

Go back to Chlorine Binding Sites List in 6za6
Chlorine binding site 4 out of 5 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:48.4
occ:1.00
 O C:HOH750 2.8 37.1 1.0
N C:GLY419 3.3 32.9 1.0
O C:HOH723 3.3 41.1 1.0
OH C:TYR385 3.6 33.5 1.0
CA C:ALA418 3.7 31.2 1.0
NE C:ARG405 3.8 35.7 1.0
CD C:LYS438 3.9 31.3 1.0
C C:ALA418 4.0 31.7 1.0
CD2 C:LEU404 4.0 29.7 1.0
CB C:LEU404 4.0 27.3 1.0
CB C:ALA418 4.1 31.4 1.0
CE1 C:TYR385 4.1 32.1 1.0
O C:GLY419 4.1 34.4 1.0
CA C:GLY419 4.2 34.4 1.0
CZ C:TYR385 4.3 33.0 1.0
NH2 C:ARG405 4.3 36.4 1.0
CG C:LEU404 4.3 29.0 1.0
CD1 C:LEU404 4.4 29.8 1.0
CZ C:ARG405 4.5 36.6 1.0
O C:ARG417 4.5 29.2 1.0
C C:GLY419 4.6 34.9 1.0
CB C:LYS438 4.7 28.4 1.0
CD C:ARG405 4.7 35.7 1.0
NZ C:LYS438 4.7 34.4 1.0
N C:ARG405 4.7 28.3 1.0
CE C:LYS438 4.8 33.8 1.0
CG C:LYS438 4.8 29.7 1.0
CA C:LEU404 4.8 26.9 1.0
N C:ALA418 4.9 30.0 1.0

Chlorine binding site 5 out of 5 in 6za6

Go back to Chlorine Binding Sites List in 6za6
Chlorine binding site 5 out of 5 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl504

b:39.5
occ:1.00
 O D:HOH678 2.9 39.1 1.0
NE D:ARG405 3.3 36.9 1.0
N D:GLY419 3.5 32.3 1.0
CD D:LYS438 3.5 37.7 1.0
O D:HOH690 3.6 40.3 1.0
CA D:ALA418 3.8 32.8 1.0
NH2 D:ARG405 3.9 38.1 1.0
CB D:ALA418 3.9 33.4 1.0
CB D:LEU404 4.0 30.7 1.0
CZ D:ARG405 4.0 37.6 1.0
C D:ALA418 4.2 32.6 1.0
CD2 D:LEU404 4.2 32.4 1.0
CD D:ARG405 4.2 36.5 1.0
O D:GLY419 4.2 35.0 1.0
CB D:LYS438 4.3 33.4 1.0
CD1 D:LEU404 4.3 33.4 1.0
CG D:LEU404 4.4 32.1 1.0
NZ D:LYS438 4.4 38.3 1.0
CG D:LYS438 4.5 35.1 1.0
CE D:LYS438 4.5 38.4 1.0
CA D:GLY419 4.5 33.5 1.0
N D:ARG405 4.5 30.0 1.0
OH D:TYR385 4.6 35.0 1.0
O D:ARG417 4.6 31.5 1.0
CE1 D:TYR385 4.6 31.6 1.0
C D:GLY419 4.8 34.6 1.0
O D:HOH808 4.8 35.7 1.0
CA D:LEU404 4.8 30.1 1.0

Reference:

M.Mori, G.Stelitano, A.Gelain, E.Pini, L.R.Chiarelli, J.C.Sammartino, G.Poli, T.Tuccinardi, G.Beretta, A.Porta, M.Bellinzoni, S.Villa, F.Meneghetti. Shedding X-Ray Light on the Role of Magnesium in the Activity Ofmycobacterium Tuberculosissalicylate Synthase (Mbti) For Drug Design. J.Med.Chem. V. 63 7066 2020.
ISSN: ISSN 0022-2623
PubMed: 32530281
DOI: 10.1021/ACS.JMEDCHEM.0C00373
Page generated: Mon Jul 29 18:00:51 2024

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