Atomistry » Chlorine » PDB 5i1f-5ibc » 5i7a
Atomistry »
  Chlorine »
    PDB 5i1f-5ibc »
      5i7a »

Chlorine in PDB 5i7a: Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid]

Enzymatic activity of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid]

All present enzymatic activity of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid]:
2.5.1.113;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid], PDB code: 5i7a 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) 75.80 / 2.08
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 64.479, 76.044, 81.627, 94.66, 108.75, 107.29
R / Rfree (%) 17 / 20.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] (pdb code 5i7a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid], PDB code: 5i7a:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5i7a

Go back to Chlorine Binding Sites List in 5i7a
Chlorine binding site 1 out of 8 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)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 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:39.8
occ:1.00
 CL1 A:68Q401 0.0 39.8 1.0
CAT A:68Q401 1.7 31.2 1.0
CAS A:68Q401 2.6 32.1 1.0
CAK A:68Q401 2.7 29.4 1.0
CL2 A:68Q401 3.0 35.9 1.0
CA A:SER265 3.9 24.8 1.0
CAJ A:68Q401 3.9 29.7 1.0
CAR A:68Q401 3.9 27.8 1.0
CB A:ALA268 4.1 24.3 1.0
CB A:SER265 4.3 25.9 1.0
N A:SER265 4.3 25.8 1.0
CAI A:68Q401 4.4 29.1 1.0
O A:ILE264 4.6 25.8 1.0
CB A:PRO210 4.6 35.0 1.0
C A:ILE264 4.6 26.1 1.0
CG2 A:ILE264 4.7 30.2 1.0
CG A:PRO210 4.9 35.4 1.0
C A:SER265 4.9 24.0 1.0
NAN A:68Q401 5.0 25.2 1.0

Chlorine binding site 2 out of 8 in 5i7a

Go back to Chlorine Binding Sites List in 5i7a
Chlorine binding site 2 out of 8 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)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 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:35.9
occ:1.00
 CL2 A:68Q401 0.0 35.9 1.0
CAS A:68Q401 1.7 32.1 1.0
CAT A:68Q401 2.7 31.2 1.0
CAJ A:68Q401 2.7 29.7 1.0
CL1 A:68Q401 3.0 39.8 1.0
CB A:ALA268 3.3 24.3 1.0
C A:GLU209 3.4 30.7 1.0
N A:PRO210 3.4 32.3 1.0
CA A:GLU209 3.6 30.2 1.0
O A:ALA208 3.7 26.9 1.0
CD A:PRO210 3.8 34.5 1.0
C A:ALA208 3.8 26.4 1.0
N A:GLU209 3.8 28.1 1.0
O A:GLU209 3.8 29.4 1.0
CAK A:68Q401 4.0 29.4 1.0
CAI A:68Q401 4.0 29.1 1.0
CA A:PRO210 4.1 35.4 1.0
CB A:ALA208 4.3 26.2 1.0
CB A:PRO210 4.5 35.0 1.0
CG A:PRO210 4.5 35.4 1.0
CAR A:68Q401 4.5 27.8 1.0
CA A:ALA208 4.7 24.8 1.0
CA A:ALA268 4.7 23.8 1.0
CB A:VAL242 5.0 30.9 1.0

Chlorine binding site 3 out of 8 in 5i7a

Go back to Chlorine Binding Sites List in 5i7a
Chlorine binding site 3 out of 8 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)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 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:41.9
occ:1.00
 CL1 B:68Q401 0.0 41.9 1.0
CAT B:68Q401 1.7 32.2 1.0
CAS B:68Q401 2.7 31.4 1.0
CAK B:68Q401 2.7 31.4 1.0
CL2 B:68Q401 3.1 35.9 1.0
CA B:SER265 3.8 23.7 1.0
CAJ B:68Q401 3.9 30.2 1.0
CAR B:68Q401 4.0 31.9 1.0
CB B:ALA268 4.0 22.6 1.0
CB B:SER265 4.2 25.0 1.0
N B:SER265 4.3 24.0 1.0
O B:ILE264 4.4 26.1 1.0
CAI B:68Q401 4.5 31.0 1.0
CG2 B:ILE264 4.5 30.1 1.0
C B:ILE264 4.6 25.2 1.0
CB B:PRO210 4.9 33.8 1.0
C B:SER265 4.9 23.3 1.0
NAN B:68Q401 5.0 30.3 1.0

Chlorine binding site 4 out of 8 in 5i7a

Go back to Chlorine Binding Sites List in 5i7a
Chlorine binding site 4 out of 8 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)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 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:35.9
occ:1.00
 CL2 B:68Q401 0.0 35.9 1.0
CAS B:68Q401 1.8 31.4 1.0
CAT B:68Q401 2.7 32.2 1.0
CAJ B:68Q401 2.7 30.2 1.0
CL1 B:68Q401 3.1 41.9 1.0
C B:GLU209 3.3 28.2 1.0
CB B:ALA268 3.3 22.6 1.0
N B:PRO210 3.4 31.4 1.0
CA B:GLU209 3.5 28.6 1.0
N B:GLU209 3.7 25.0 1.0
O B:GLU209 3.7 30.0 1.0
CD B:PRO210 3.8 31.8 1.0
C B:ALA208 3.9 24.9 1.0
O B:ALA208 3.9 24.2 1.0
CAK B:68Q401 4.0 31.4 1.0
CAI B:68Q401 4.0 31.0 1.0
CA B:PRO210 4.0 33.8 1.0
CB B:ALA208 4.4 25.0 1.0
CAR B:68Q401 4.5 31.9 1.0
CB B:PRO210 4.6 33.8 1.0
CG B:PRO210 4.6 34.1 1.0
CA B:ALA208 4.7 24.5 1.0
CA B:ALA268 4.8 22.2 1.0
CB B:VAL242 5.0 30.4 1.0

Chlorine binding site 5 out of 8 in 5i7a

Go back to Chlorine Binding Sites List in 5i7a
Chlorine binding site 5 out of 8 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:57.1
occ:1.00
 CL1 C:68Q401 0.0 57.1 1.0
CAT C:68Q401 1.7 50.0 1.0
CAK C:68Q401 2.7 46.1 1.0
CAS C:68Q401 2.7 51.1 1.0
CL2 C:68Q401 3.0 53.1 1.0
CA C:SER265 3.9 36.2 1.0
CAR C:68Q401 4.0 44.2 1.0
CAJ C:68Q401 4.0 48.2 1.0
CB C:ALA268 4.2 43.3 1.0
CB C:SER265 4.2 37.4 1.0
N C:SER265 4.3 37.8 1.0
CAI C:68Q401 4.5 47.6 1.0
CB C:PRO210 4.6 53.9 1.0
C C:ILE264 4.7 38.3 1.0
CG2 C:ILE264 4.7 41.9 1.0
O C:ILE264 4.8 38.1 1.0
NAN C:68Q401 5.0 41.8 1.0
C C:SER265 5.0 35.6 1.0

Chlorine binding site 6 out of 8 in 5i7a

Go back to Chlorine Binding Sites List in 5i7a
Chlorine binding site 6 out of 8 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:53.1
occ:1.00
 CL2 C:68Q401 0.0 53.1 1.0
CAS C:68Q401 1.7 51.1 1.0
CAT C:68Q401 2.7 50.0 1.0
CAJ C:68Q401 2.8 48.2 1.0
CL1 C:68Q401 3.0 57.1 1.0
CB C:ALA268 3.2 43.3 1.0
N C:PRO210 3.4 49.7 1.0
C C:GLU209 3.4 49.1 1.0
CA C:GLU209 3.5 48.6 1.0
CD C:PRO210 3.7 48.8 1.0
N C:GLU209 3.8 45.5 1.0
O C:GLU209 3.9 49.5 1.0
C C:ALA208 4.0 43.5 1.0
CAK C:68Q401 4.0 46.1 1.0
CA C:PRO210 4.0 53.5 1.0
CAI C:68Q401 4.1 47.6 1.0
O C:ALA208 4.1 43.6 1.0
CB C:PRO210 4.4 53.9 1.0
CB C:ALA208 4.5 46.9 1.0
CAR C:68Q401 4.6 44.2 1.0
CG C:PRO210 4.6 50.8 1.0
CA C:ALA268 4.7 42.4 1.0
CA C:ALA208 4.9 45.5 1.0
O C:SER265 4.9 38.5 1.0
CB C:GLU209 5.0 55.4 1.0

Chlorine binding site 7 out of 8 in 5i7a

Go back to Chlorine Binding Sites List in 5i7a
Chlorine binding site 7 out of 8 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:35.3
occ:1.00
 CL1 D:68Q401 0.0 35.3 1.0
CAT D:68Q401 1.8 29.7 1.0
CAS D:68Q401 2.7 29.0 1.0
CAK D:68Q401 2.8 27.5 1.0
CL2 D:68Q401 3.0 30.6 1.0
CD2 D:LEU219 3.2 45.6 1.0
CG D:LEU219 3.6 43.8 1.0
CA D:SER265 3.9 24.1 1.0
CAJ D:68Q401 4.0 27.8 1.0
CG D:PRO210 4.0 36.1 1.0
CAR D:68Q401 4.1 27.5 1.0
CB D:ALA323 4.2 35.6 1.0
CB D:ALA268 4.3 24.0 1.0
CD1 D:LEU219 4.3 43.7 1.0
N D:SER265 4.3 23.9 1.0
CB D:SER265 4.4 25.5 1.0
CAI D:68Q401 4.6 27.6 1.0
CD D:PRO210 4.7 33.1 1.0
O D:ILE264 4.7 23.4 1.0
CG2 D:ILE264 4.7 31.5 1.0
C D:ILE264 4.7 24.3 1.0
CB D:PRO210 4.8 35.4 1.0
CB D:LEU219 4.9 43.0 1.0

Chlorine binding site 8 out of 8 in 5i7a

Go back to Chlorine Binding Sites List in 5i7a
Chlorine binding site 8 out of 8 in the Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Mycobacterium Tuberculosis Cysm in Complex with the Urea-Scaffold Inhibitor 1 [3-(3-(3,4-Dichlorophenyl)Ureido)Benzoic Acid] within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:30.6
occ:1.00
 CL2 D:68Q401 0.0 30.6 1.0
CAS D:68Q401 1.8 29.0 1.0
CAT D:68Q401 2.7 29.7 1.0
CAJ D:68Q401 2.8 27.8 1.0
CL1 D:68Q401 3.0 35.3 1.0
CB D:ALA268 3.4 24.0 1.0
C D:GLU209 3.4 28.9 1.0
CA D:GLU209 3.5 28.2 1.0
N D:PRO210 3.6 31.1 1.0
O D:ALA208 3.7 25.5 1.0
CD D:PRO210 3.7 33.1 1.0
N D:GLU209 3.7 26.9 1.0
C D:ALA208 3.7 26.3 1.0
O D:GLU209 3.9 27.1 1.0
CAK D:68Q401 4.0 27.5 1.0
CG D:PRO210 4.1 36.1 1.0
CAI D:68Q401 4.1 27.6 1.0
CB D:ALA208 4.2 27.1 1.0
CA D:PRO210 4.3 35.5 1.0
CAR D:68Q401 4.6 27.5 1.0
CA D:ALA208 4.6 26.1 1.0
CB D:PRO210 4.8 35.4 1.0
CA D:ALA268 4.8 24.4 1.0
CD2 D:LEU219 4.8 45.6 1.0
O D:SER265 4.9 22.5 1.0
CB D:GLU209 4.9 30.0 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 09:12:24 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy