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Chlorine in PDB 5i7o: Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid]

Enzymatic activity of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid]

All present enzymatic activity of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid]:
2.5.1.113;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid], PDB code: 5i7o was solved by R.Schnell, S.Maric, G.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 74.03 / 2.49
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 64.301, 75.849, 79.303, 93.71, 108.43, 107.87
R / Rfree (%) 19.9 / 25.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid] (pdb code 5i7o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid], PDB code: 5i7o:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5i7o

Go back to Chlorine Binding Sites List in 5i7o
Chlorine binding site 1 out of 4 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:40.7
occ:1.00
 CL A:S16402 0.0 40.7 1.0
CAQ A:S16402 1.7 35.5 1.0
CAH A:S16402 2.6 34.7 1.0
CAI A:S16402 2.7 34.3 1.0
C A:GLU209 3.3 35.2 1.0
N A:PRO210 3.4 37.5 1.0
CB A:ALA268 3.5 26.1 1.0
O A:GLU209 3.6 35.4 1.0
O A:ALA208 3.6 30.4 1.0
CA A:GLU209 3.6 33.6 1.0
N A:GLU209 3.7 32.2 1.0
C A:ALA208 3.7 29.5 1.0
CD A:PRO210 3.8 36.5 1.0
CAJ A:S16402 3.9 32.4 1.0
CAK A:S16402 4.0 32.8 1.0
CG A:PRO210 4.1 37.8 1.0
CA A:PRO210 4.1 39.2 1.0
CB A:ALA208 4.3 28.9 1.0
CAR A:S16402 4.5 31.4 1.0
CB A:PRO210 4.5 39.2 1.0
CA A:ALA208 4.7 28.0 1.0

Chlorine binding site 2 out of 4 in 5i7o

Go back to Chlorine Binding Sites List in 5i7o
Chlorine binding site 2 out of 4 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:34.3
occ:1.00
 CL B:S16402 0.0 34.3 1.0
CAQ B:S16402 1.7 31.5 1.0
CAI B:S16402 2.7 30.9 1.0
CAH B:S16402 2.7 29.1 1.0
C B:GLU209 3.3 34.5 1.0
CA B:GLU209 3.5 32.5 1.0
CB B:ALA268 3.5 29.0 1.0
O B:GLU209 3.5 31.5 1.0
N B:PRO210 3.6 40.4 1.0
N B:GLU209 3.6 30.8 1.0
C B:ALA208 3.9 26.5 1.0
CAK B:S16402 4.0 31.0 1.0
CAJ B:S16402 4.0 28.5 1.0
O B:ALA208 4.0 25.8 1.0
CD B:PRO210 4.1 39.0 1.0
CA B:PRO210 4.2 40.2 1.0
CB B:ALA208 4.3 24.6 1.0
CG B:PRO210 4.4 39.8 1.0
CAR B:S16402 4.5 29.7 1.0
CB B:PRO210 4.7 39.9 1.0
CA B:ALA208 4.7 25.4 1.0
CB B:VAL242 4.8 25.9 1.0
CA B:ALA268 4.9 27.1 1.0
CG2 B:VAL242 5.0 26.4 1.0

Chlorine binding site 3 out of 4 in 5i7o

Go back to Chlorine Binding Sites List in 5i7o
Chlorine binding site 3 out of 4 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl402

b:38.4
occ:1.00
 CL C:S16402 0.0 38.4 1.0
CAQ C:S16402 1.7 32.5 1.0
CAH C:S16402 2.7 31.6 1.0
CAI C:S16402 2.7 31.9 1.0
CB C:ALA268 3.3 30.0 1.0
C C:GLU209 3.3 44.6 1.0
N C:PRO210 3.4 45.1 1.0
CA C:GLU209 3.6 45.8 1.0
O C:GLU209 3.7 42.7 1.0
N C:GLU209 3.7 44.1 1.0
C C:ALA208 3.9 41.5 1.0
CD C:PRO210 3.9 43.0 1.0
CA C:PRO210 3.9 46.3 1.0
O C:ALA208 4.0 43.2 1.0
CAJ C:S16402 4.0 31.0 1.0
CAK C:S16402 4.0 32.4 1.0
CB C:ALA208 4.2 39.3 1.0
CB C:PRO210 4.4 44.6 1.0
CAR C:S16402 4.5 32.1 1.0
CA C:ALA208 4.6 40.1 1.0
CG C:PRO210 4.7 44.4 1.0
CA C:ALA268 4.8 30.0 1.0
CB C:VAL242 4.9 38.3 1.0

Chlorine binding site 4 out of 4 in 5i7o

Go back to Chlorine Binding Sites List in 5i7o
Chlorine binding site 4 out of 4 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 7 [3-(3-(4-Chlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl402

b:33.7
occ:1.00
 CL D:S16402 0.0 33.7 1.0
CAQ D:S16402 1.7 29.5 1.0
CAH D:S16402 2.6 28.6 1.0
CAI D:S16402 2.6 27.9 1.0
CA D:GLU209 3.4 29.4 1.0
CB D:ALA268 3.5 30.3 1.0
C D:GLU209 3.5 30.0 1.0
N D:GLU209 3.7 26.6 1.0
N D:PRO210 3.7 30.6 1.0
CD D:PRO210 3.8 31.6 1.0
O D:ALA208 3.9 26.0 1.0
C D:ALA208 3.9 27.1 1.0
CAJ D:S16402 3.9 27.7 1.0
CAK D:S16402 3.9 28.4 1.0
O D:GLU209 4.0 31.1 1.0
CG D:PRO210 4.1 32.1 1.0
CD2 D:LEU219 4.2 28.1 1.0
CAR D:S16402 4.4 27.1 1.0
CB D:ALA208 4.5 27.7 1.0
CA D:PRO210 4.5 31.9 1.0
CB D:GLU209 4.8 29.7 1.0
CA D:ALA208 4.8 27.6 1.0
O D:SER265 4.9 26.6 1.0
CB D:PRO210 4.9 32.3 1.0
CA D:ALA268 4.9 30.1 1.0

Reference:

K.Brunner, S.Maric, R.S.Reshma, H.Almqvist, B.Seashore-Ludlow, A.L.Gustavsson, O.Poyraz, P.Yogeeswari, T.Lundback, M.Vallin, D.Sriram, R.Schnell, G.Schneider. Inhibitors of the Cysteine Synthase Cysm with Antibacterial Potency Against Dormant Mycobacterium Tuberculosis. J.Med.Chem. V. 59 6848 2016.
ISSN: ISSN 0022-2623
PubMed: 27379713
DOI: 10.1021/ACS.JMEDCHEM.6B00674
Page generated: Fri Jul 26 09:12:55 2024

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