Chlorine in PDB 7nou: Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.:
2.1.3.3;

The structure of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid., PDB code: 7nou was solved by V.Mendes, P.Gupta, A.Burgess, V.Sebastian-Perez, E.Cattermole, C.Meghir, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.47 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	92.299, 144.662, 97.756, 90, 117.8, 90
R / Rfree (%)	17.5 / 20.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 22;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. (pdb code 7nou). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 22 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid., PDB code: 7nou:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


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 Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.5 occ:1.00 CL1 A:NMR401 0.0 44.5 1.0 C05 A:NMR401 1.8 38.6 1.0 C07 A:NMR401 2.7 38.9 1.0 C04 A:NMR401 2.8 38.3 1.0 O A:HOH685 3.5 38.1 1.0 O A:ALA289 3.7 29.6 1.0 NH1 A:ARG292 3.7 39.8 1.0 CG A:ARG292 3.8 35.5 1.0 CA A:ALA289 4.0 27.5 1.0 C08 A:NMR401 4.0 47.2 1.0 CB A:ALA289 4.0 28.3 1.0 OH B:TYR94 4.0 30.9 1.0 C03 A:NMR401 4.0 43.0 1.0 C A:ALA289 4.2 29.7 1.0 CB A:ARG52 4.2 36.5 1.0 CB A:ARG292 4.3 29.2 1.0 CZ A:ARG292 4.4 43.8 1.0 C10 A:NMR401 4.5 45.0 1.0 CD A:ARG52 4.6 35.8 1.0 CG A:ARG52 4.7 40.1 1.0 CD A:ARG292 4.8 36.8 1.0 CZ B:TYR94 4.8 30.9 1.0 NE A:ARG292 4.8 39.5 1.0 O A:ARG52 4.9 31.4 1.0 CE1 B:TYR94 4.9 31.9 1.0 OE1 A:GLN131 4.9 37.7 1.0

Chlorine binding site 2 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


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 Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:52.2 occ:1.00 CL2 A:NMR401 0.0 52.2 1.0 C08 A:NMR401 1.8 47.2 1.0 C07 A:NMR401 2.7 38.9 1.0 C10 A:NMR401 2.8 45.0 1.0 CB A:PHE55 3.4 34.5 1.0 CG A:PHE55 3.5 41.2 1.0 CD1 B:TYR94 3.5 33.5 1.0 CG B:TYR94 3.6 36.8 1.0 CD1 A:PHE55 3.6 43.2 1.0 CL1 A:NMR403 3.6 89.4 1.0 CE1 B:TYR94 3.7 31.9 1.0 CD2 B:TYR94 3.8 34.5 1.0 CZ B:TYR94 3.9 30.9 1.0 CE2 B:TYR94 4.0 32.0 1.0 C05 A:NMR401 4.0 38.6 1.0 C03 A:NMR401 4.1 43.0 1.0 CD2 A:PHE55 4.1 42.7 1.0 CB B:TYR94 4.2 31.9 1.0 CE1 A:PHE55 4.4 38.7 1.0 C04 A:NMR401 4.6 38.3 1.0 O A:ARG52 4.6 31.4 1.0 CG1 B:VAL90 4.6 37.9 1.0 CD2 B:LEU91 4.6 48.5 1.0 OH B:TYR94 4.7 30.9 1.0 CE2 A:PHE55 4.8 48.7 1.0 N A:SER56 4.8 28.9 1.0 CA A:PHE55 4.8 35.5 1.0 CA A:ARG52 4.9 33.2 1.0 CZ A:PHE55 4.9 45.2 1.0

Chlorine binding site 3 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


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 Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:89.4 occ:1.00 CL1 A:NMR403 0.0 89.4 1.0 C05 A:NMR403 1.8 61.9 1.0 C07 A:NMR403 2.7 55.3 1.0 C04 A:NMR403 2.7 56.0 1.0 C10 A:NMR401 3.3 45.0 1.0 CD2 A:PHE55 3.4 42.7 1.0 CL2 A:NMR401 3.6 52.2 1.0 C08 A:NMR401 3.6 47.2 1.0 CG2 A:THR51 3.7 37.4 1.0 CA A:ARG52 3.7 33.2 1.0 N A:ARG52 3.9 29.0 1.0 CE2 A:PHE55 3.9 48.7 1.0 O A:THR51 3.9 28.4 1.0 C A:THR51 4.0 31.6 1.0 CG A:ARG52 4.0 40.1 1.0 C08 A:NMR403 4.0 58.3 1.0 CG A:PHE55 4.0 41.2 1.0 C03 A:NMR403 4.0 63.7 1.0 C03 A:NMR401 4.2 43.0 1.0 CB A:PHE55 4.3 34.5 1.0 CB A:ARG52 4.4 36.5 1.0 CB A:THR51 4.4 42.5 1.0 O01 A:NMR401 4.5 49.8 1.0 C10 A:NMR403 4.5 64.9 1.0 C07 A:NMR401 4.6 38.9 1.0 B02 A:NMR401 4.7 47.5 1.0 CD2 B:LEU91 4.8 48.5 1.0 CZ A:PHE55 4.9 45.2 1.0 CA A:THR51 4.9 29.2 1.0 C A:ARG52 4.9 34.3 1.0 CD1 A:PHE55 4.9 43.2 1.0

Chlorine binding site 4 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


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 Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:61.5 occ:1.00 CL2 A:NMR403 0.0 61.5 1.0 C08 A:NMR403 1.8 58.3 1.0 C07 A:NMR403 2.7 55.3 1.0 C10 A:NMR403 2.7 64.9 1.0 CD1 B:ILE45 3.3 44.0 1.0 CG2 B:ILE45 3.6 54.9 1.0 CG1 B:ILE45 3.7 47.9 1.0 CD2 B:LEU78 3.8 68.7 1.0 CD1 B:LEU78 3.9 75.3 1.0 CD1 B:LEU91 4.0 50.3 1.0 C05 A:NMR403 4.0 61.9 1.0 C03 A:NMR403 4.0 63.7 1.0 CG2 B:THR87 4.2 52.8 1.0 CG1 B:VAL71 4.3 52.3 1.0 CB B:ILE45 4.3 47.2 1.0 CB B:VAL71 4.5 45.2 1.0 CG2 B:VAL71 4.5 45.8 1.0 C04 A:NMR403 4.5 56.0 1.0 CG B:LEU78 4.5 76.0 1.0 CG B:LEU91 4.8 46.0 1.0 CD2 B:LEU91 4.9 48.5 1.0

Chlorine binding site 5 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:45.1 occ:1.00 CL1 A:NMR404 0.0 45.1 1.0 C05 A:NMR404 1.8 36.4 1.0 C07 A:NMR404 2.7 36.4 1.0 C04 A:NMR404 2.8 37.9 1.0 O C:HOH733 3.5 39.7 1.0 CG C:ARG292 3.7 39.7 1.0 O C:ALA289 3.7 30.1 1.0 NH1 C:ARG292 3.8 44.0 1.0 CA C:ALA289 4.0 29.9 1.0 C08 A:NMR404 4.0 37.2 1.0 CB C:ALA289 4.0 26.2 1.0 C03 A:NMR404 4.1 36.2 1.0 OH A:TYR94 4.1 27.9 1.0 CB C:ARG52 4.1 30.9 1.0 CZ C:ARG292 4.2 46.3 1.0 C C:ALA289 4.2 29.5 1.0 CB C:ARG292 4.3 29.7 1.0 CG C:ARG52 4.4 34.7 1.0 CD C:ARG52 4.5 33.3 1.0 C10 A:NMR404 4.5 37.7 1.0 NE C:ARG292 4.6 43.2 1.0 CD C:ARG292 4.6 46.4 1.0 OE1 C:GLN131 4.7 42.7 1.0 NH2 C:ARG292 4.9 43.5 1.0 CZ A:TYR94 4.9 27.1 1.0 O C:ARG52 4.9 28.1 1.0

Chlorine binding site 6 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:44.5 occ:1.00 CL2 A:NMR404 0.0 44.5 1.0 C08 A:NMR404 1.8 37.2 1.0 C07 A:NMR404 2.7 36.4 1.0 C10 A:NMR404 2.7 37.7 1.0 CD1 C:PHE55 3.2 34.2 1.0 CG C:PHE55 3.3 30.9 1.0 CL2 A:NMR405 3.4 84.3 1.0 CB C:PHE55 3.7 29.5 1.0 CE1 C:PHE55 3.7 30.6 1.0 CD1 A:TYR94 3.8 26.3 1.0 CE1 A:TYR94 3.8 28.0 1.0 CZ A:TYR94 3.9 27.1 1.0 CG A:TYR94 3.9 27.8 1.0 C05 A:NMR404 4.0 36.4 1.0 CD2 A:TYR94 4.0 26.5 1.0 CE2 A:TYR94 4.0 29.4 1.0 C03 A:NMR404 4.0 36.2 1.0 CD2 C:PHE55 4.0 32.7 1.0 CZ C:PHE55 4.3 31.2 1.0 CE2 C:PHE55 4.5 32.5 1.0 C04 A:NMR404 4.5 37.9 1.0 OH A:TYR94 4.6 27.9 1.0 CB A:TYR94 4.7 25.4 1.0 CD2 A:LEU91 4.7 38.4 1.0 CG1 A:VAL90 4.7 29.8 1.0 C08 A:NMR405 4.8 52.1 1.0 O C:ARG52 4.8 28.1 1.0 N C:SER56 4.9 23.4 1.0

Chlorine binding site 7 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:59.3 occ:1.00 CL1 A:NMR405 0.0 59.3 1.0 C05 A:NMR405 1.8 50.4 1.0 C07 A:NMR405 2.7 38.5 1.0 C04 A:NMR405 2.7 55.6 1.0 CD1 A:LEU78 3.1 65.9 1.0 CD1 A:ILE45 3.4 32.3 1.0 CG1 A:ILE45 3.7 32.0 1.0 CG A:LEU78 4.0 59.4 1.0 CD1 A:LEU91 4.0 41.4 1.0 C08 A:NMR405 4.0 52.1 1.0 CG2 A:THR87 4.0 43.1 1.0 CG2 A:ILE45 4.0 32.5 1.0 C03 A:NMR405 4.0 54.2 1.0 CD2 A:LEU78 4.1 54.0 1.0 CG1 A:VAL71 4.3 42.7 1.0 CG2 A:VAL71 4.3 32.2 1.0 CB A:VAL71 4.4 33.8 1.0 CB A:ILE45 4.5 29.8 1.0 C10 A:NMR405 4.5 51.5 1.0 CD2 A:LEU91 4.7 38.4 1.0 CG A:LEU91 4.7 36.7 1.0

Chlorine binding site 8 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:84.3 occ:1.00 CL2 A:NMR405 0.0 84.3 1.0 C08 A:NMR405 1.8 52.1 1.0 C07 A:NMR405 2.7 38.5 1.0 C10 A:NMR405 2.8 51.5 1.0 C10 A:NMR404 3.3 37.7 1.0 CL2 A:NMR404 3.4 44.5 1.0 C08 A:NMR404 3.4 37.2 1.0 CA C:ARG52 3.7 32.1 1.0 CG2 C:THR51 3.7 37.6 1.0 O C:THR51 3.8 27.4 1.0 CG C:ARG52 3.8 34.7 1.0 CB C:PHE55 3.8 29.5 1.0 CD2 C:PHE55 3.9 32.7 1.0 N C:ARG52 3.9 27.9 1.0 C C:THR51 3.9 30.4 1.0 CG C:PHE55 3.9 30.9 1.0 C05 A:NMR405 4.0 50.4 1.0 C03 A:NMR405 4.1 54.2 1.0 C03 A:NMR404 4.2 36.2 1.0 CB C:ARG52 4.3 30.9 1.0 C07 A:NMR404 4.3 36.4 1.0 CB C:THR51 4.4 34.5 1.0 C04 A:NMR405 4.5 55.6 1.0 CE2 C:PHE55 4.7 32.5 1.0 O01 A:NMR404 4.8 42.4 1.0 C C:ARG52 4.8 30.2 1.0 CA C:THR51 4.8 31.1 1.0 CD1 C:PHE55 4.9 34.2 1.0 B02 A:NMR404 4.9 36.0 1.0 O C:ARG52 4.9 28.1 1.0 C04 A:NMR404 5.0 37.9 1.0

Chlorine binding site 9 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:52.3 occ:1.00 CL1 C:NMR501 0.0 52.3 1.0 C05 C:NMR501 1.8 44.6 1.0 C07 C:NMR501 2.7 38.0 1.0 C04 C:NMR501 2.8 38.1 1.0 CD B:ARG292 3.3 51.3 1.0 O B:HOH875 3.6 42.2 1.0 O B:ALA289 3.7 31.1 1.0 CB B:ALA289 4.0 32.0 1.0 C08 C:NMR501 4.0 42.8 1.0 NH1 B:ARG292 4.0 57.2 1.0 CA B:ALA289 4.0 36.6 1.0 OH C:TYR94 4.0 31.8 1.0 C03 C:NMR501 4.1 41.0 1.0 CB B:ARG52 4.1 38.7 1.0 CG B:ARG292 4.1 48.1 1.0 C B:ALA289 4.3 32.3 1.0 NE B:ARG292 4.3 50.0 1.0 CB B:ARG292 4.5 30.2 1.0 C10 C:NMR501 4.5 44.0 1.0 CG B:ARG52 4.6 37.9 1.0 CZ B:ARG292 4.6 52.1 1.0 CD B:ARG52 4.6 45.4 1.0 OE1 B:GLN131 4.8 48.6 1.0 CZ C:TYR94 4.8 28.7 1.0 O B:ARG52 4.9 35.7 1.0 CE1 C:TYR94 4.9 34.1 1.0 CA B:ARG52 4.9 40.6 1.0

Chlorine binding site 10 out of 22 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with (3,5-Dichlorophenyl)Boronic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:52.1 occ:1.00 CL2 C:NMR501 0.0 52.1 1.0 C08 C:NMR501 1.8 42.8 1.0 C07 C:NMR501 2.7 38.0 1.0 C10 C:NMR501 2.8 44.0 1.0 CG B:PHE55 3.4 34.4 1.0 CL1 C:NMR502 3.4 84.8 1.0 CD1 B:PHE55 3.5 37.4 1.0 CB B:PHE55 3.6 38.9 1.0 CD2 B:PHE55 3.8 40.7 1.0 CD1 C:TYR94 3.8 30.4 1.0 CG C:TYR94 3.9 29.8 1.0 CE1 C:TYR94 3.9 34.1 1.0 C05 C:NMR501 4.0 44.6 1.0 CE1 B:PHE55 4.0 39.7 1.0 C03 C:NMR501 4.0 41.0 1.0 CD2 C:TYR94 4.1 30.3 1.0 CZ C:TYR94 4.1 28.7 1.0 CE2 C:TYR94 4.2 34.4 1.0 CE2 B:PHE55 4.3 38.4 1.0 CZ B:PHE55 4.4 36.6 1.0 CB C:TYR94 4.5 32.8 1.0 C04 C:NMR501 4.5 38.1 1.0 CD2 C:LEU91 4.6 39.1 1.0 C05 C:NMR502 4.8 62.1 1.0 CG1 C:VAL90 4.8 37.1 1.0 O B:ARG52 4.8 35.7 1.0 OH C:TYR94 4.9 31.8 1.0 CA B:ARG52 4.9 40.6 1.0

P.Gupta, S.E.Thomas, S.A.Zaidan, M.A.Pasillas, J.Cory-Wright, V.Sebastian-Perez, A.Burgess, E.Cattermole, C.Meghir, C.Abell, A.G.Coyne, W.R.Jacobs, T.L.Blundell, S.Tiwari, V.Mendes. A Fragment-Based Approach to Assess the Ligandability of Argb, Argc, Argd and Argf in the L-Arginine Biosynthetic Pathway of Mycobacterium Tuberculosis Comput Struct Biotechnol J V. 19 3491 2021.
ISSN: ESSN 2001-0370
DOI: 10.1016/J.CSBJ.2021.06.006