Fluorine in PDB 7nos: Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.:
2.1.3.3;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole., PDB code: 7nos 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) 53.91 / 1.77
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 91.995, 143.606, 97.815, 90, 117.48, 90
R / Rfree (%) 17 / 19.2

Other elements in 7nos:

The structure of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. also contains other interesting chemical elements:

Bromine (Br) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. (pdb code 7nos). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole., PDB code: 7nos:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 7nos

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Fluorine binding site 1 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:53.9
occ:1.00
 F12 A:UJZ403 0.0 53.9 1.0
C11 A:UJZ403 1.3 48.8 1.0
F14 A:UJZ403 2.1 52.3 1.0
F13 A:UJZ403 2.2 49.4 1.0
C04 A:UJZ403 2.4 55.3 1.0
C05 A:UJZ403 2.7 56.5 1.0
CG1 A:VAL90 3.1 40.3 1.0
NH2 C:ARG52 3.2 49.2 1.0
CB C:ARG52 3.3 49.2 1.0
C03 A:UJZ403 3.7 50.4 1.0
CZ C:ARG52 3.7 51.1 1.0
CB A:VAL90 3.8 40.4 1.0
CA C:ARG52 3.9 45.4 1.0
O A:HOH551 3.9 56.8 1.0
C06 A:UJZ403 4.1 65.0 1.0
NH1 C:ARG52 4.1 45.5 1.0
CE2 A:TYR94 4.2 37.1 1.0
NE C:ARG52 4.4 44.1 1.0
N C:ARG52 4.4 42.9 1.0
CG C:ARG52 4.6 50.5 1.0
O4 C:PO4402 4.6 82.5 1.0
CG2 A:VAL90 4.6 42.5 1.0
CD C:ARG52 4.7 54.2 1.0
CD2 A:TYR94 4.7 36.5 1.0
C02 A:UJZ403 4.8 60.6 1.0
OE1 A:GLU82 4.8 52.1 1.0

Fluorine binding site 2 out of 9 in 7nos

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Fluorine binding site 2 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:49.4
occ:1.00
 F13 A:UJZ403 0.0 49.4 1.0
C11 A:UJZ403 1.3 48.8 1.0
F14 A:UJZ403 2.1 52.3 1.0
F12 A:UJZ403 2.2 53.9 1.0
C04 A:UJZ403 2.4 55.3 1.0
C03 A:UJZ403 3.0 50.4 1.0
CG1 A:VAL90 3.4 40.3 1.0
CD2 A:LEU91 3.5 38.5 1.0
C05 A:UJZ403 3.5 56.5 1.0
CG A:LEU91 3.5 38.3 1.0
N A:LEU91 3.5 32.1 1.0
CB A:VAL90 3.8 40.4 1.0
CA A:LEU91 3.9 32.5 1.0
C A:VAL90 3.9 33.0 1.0
O A:THR87 4.0 39.1 1.0
CD2 A:TYR94 4.1 36.5 1.0
CB A:LEU91 4.2 33.3 1.0
CE2 A:TYR94 4.3 37.1 1.0
C02 A:UJZ403 4.3 60.6 1.0
O A:VAL90 4.4 35.7 1.0
CA A:VAL90 4.5 34.2 1.0
C06 A:UJZ403 4.7 65.0 1.0
CD1 A:LEU91 4.7 32.5 1.0
CG2 A:THR87 4.8 43.8 1.0
CD1 C:PHE55 4.9 36.2 1.0
CG C:PHE55 4.9 34.7 1.0
O A:HOH551 5.0 56.8 1.0

Fluorine binding site 3 out of 9 in 7nos

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Fluorine binding site 3 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:52.3
occ:1.00
 F14 A:UJZ403 0.0 52.3 1.0
C11 A:UJZ403 1.4 48.8 1.0
F13 A:UJZ403 2.1 49.4 1.0
F12 A:UJZ403 2.1 53.9 1.0
C04 A:UJZ403 2.4 55.3 1.0
C03 A:UJZ403 3.0 50.4 1.0
CA C:ARG52 3.4 45.4 1.0
CD1 C:PHE55 3.4 36.2 1.0
C05 A:UJZ403 3.5 56.5 1.0
CG C:PHE55 3.6 34.7 1.0
CB C:ARG52 3.7 49.2 1.0
CB C:PHE55 3.8 35.5 1.0
CE2 A:TYR94 3.9 37.1 1.0
N C:ARG52 3.9 42.9 1.0
CD2 A:TYR94 4.0 36.5 1.0
O C:THR51 4.0 41.0 1.0
CE1 C:PHE55 4.0 35.8 1.0
C C:THR51 4.2 48.3 1.0
CG2 C:THR51 4.2 55.2 1.0
C02 A:UJZ403 4.3 60.6 1.0
CG1 A:VAL90 4.4 40.3 1.0
CD2 C:PHE55 4.4 36.0 1.0
CD2 A:LEU91 4.6 38.5 1.0
C C:ARG52 4.6 36.4 1.0
C06 A:UJZ403 4.6 65.0 1.0
O C:ARG52 4.7 39.9 1.0
CZ C:PHE55 4.8 35.9 1.0
CE2 C:PHE55 4.9 31.9 1.0

Fluorine binding site 4 out of 9 in 7nos

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Fluorine binding site 4 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F602

b:58.5
occ:1.00
 F12 D:UJZ602 0.0 58.5 1.0
C11 D:UJZ602 1.4 55.8 1.0
F14 D:UJZ602 2.1 53.2 1.0
F13 D:UJZ602 2.2 58.0 1.0
C04 D:UJZ602 2.4 55.1 1.0
C05 D:UJZ602 2.7 59.5 1.0
NH2 F:ARG52 3.0 45.9 1.0
CG1 D:VAL90 3.2 38.7 1.0
CB F:ARG52 3.3 50.3 1.0
CZ F:ARG52 3.6 50.7 1.0
C03 D:UJZ602 3.7 53.8 1.0
O D:HOH712 3.7 49.7 1.0
CA F:ARG52 3.9 45.4 1.0
CB D:VAL90 3.9 38.8 1.0
C06 D:UJZ602 4.0 65.8 1.0
NH1 F:ARG52 4.1 45.9 1.0
CE2 D:TYR94 4.2 39.0 1.0
NE F:ARG52 4.3 44.8 1.0
O F:HOH587 4.4 46.9 1.0
CG F:ARG52 4.5 54.0 1.0
CD F:ARG52 4.6 51.9 1.0
OE2 D:GLU82 4.7 56.5 1.0
N F:ARG52 4.7 43.3 1.0
CD2 D:TYR94 4.7 37.3 1.0
CG2 D:VAL90 4.8 40.7 1.0
C02 D:UJZ602 4.8 64.6 1.0
C10 D:UJZ602 5.0 64.3 1.0

Fluorine binding site 5 out of 9 in 7nos

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Fluorine binding site 5 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F602

b:58.0
occ:1.00
 F13 D:UJZ602 0.0 58.0 1.0
C11 D:UJZ602 1.4 55.8 1.0
F14 D:UJZ602 2.2 53.2 1.0
F12 D:UJZ602 2.2 58.5 1.0
C04 D:UJZ602 2.4 55.1 1.0
C03 D:UJZ602 3.0 53.8 1.0
CG1 D:VAL90 3.3 38.7 1.0
CG D:LEU91 3.4 41.3 1.0
N D:LEU91 3.4 33.8 1.0
CD2 D:LEU91 3.4 36.9 1.0
C05 D:UJZ602 3.5 59.5 1.0
O D:THR87 3.7 37.2 1.0
CB D:VAL90 3.7 38.8 1.0
CA D:LEU91 3.8 36.2 1.0
C D:VAL90 3.9 38.1 1.0
CB D:LEU91 4.1 37.1 1.0
CG2 D:THR87 4.2 46.5 1.0
C02 D:UJZ602 4.4 64.6 1.0
CA D:VAL90 4.4 35.4 1.0
O D:HOH712 4.4 49.7 1.0
CD2 D:TYR94 4.5 37.3 1.0
O D:VAL90 4.6 34.8 1.0
CD1 D:LEU91 4.6 37.6 1.0
CE2 D:TYR94 4.6 39.0 1.0
C D:THR87 4.6 39.7 1.0
C06 D:UJZ602 4.6 65.8 1.0
CA D:THR87 4.7 40.8 1.0
NH2 F:ARG52 4.9 45.9 1.0
CG2 D:VAL90 5.0 40.7 1.0

Fluorine binding site 6 out of 9 in 7nos

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Fluorine binding site 6 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F602

b:53.2
occ:1.00
 F14 D:UJZ602 0.0 53.2 1.0
C11 D:UJZ602 1.4 55.8 1.0
F12 D:UJZ602 2.1 58.5 1.0
F13 D:UJZ602 2.2 58.0 1.0
C04 D:UJZ602 2.4 55.1 1.0
C03 D:UJZ602 3.0 53.8 1.0
C05 D:UJZ602 3.5 59.5 1.0
CD1 F:PHE55 3.6 39.7 1.0
CE2 D:TYR94 3.7 39.0 1.0
CA F:ARG52 3.7 45.4 1.0
CD2 D:TYR94 3.7 37.3 1.0
CG F:PHE55 3.7 33.9 1.0
CB F:PHE55 3.9 39.0 1.0
CB F:ARG52 3.9 50.3 1.0
CD2 D:LEU91 4.1 36.9 1.0
CG1 D:VAL90 4.2 38.7 1.0
CE1 F:PHE55 4.2 39.4 1.0
C02 D:UJZ602 4.4 64.6 1.0
CD2 F:PHE55 4.4 39.4 1.0
N F:ARG52 4.4 43.3 1.0
O F:THR51 4.5 38.5 1.0
C06 D:UJZ602 4.6 65.8 1.0
C F:THR51 4.7 44.2 1.0
O F:ARG52 4.7 37.4 1.0
CG D:LEU91 4.7 41.3 1.0
C F:ARG52 4.7 41.4 1.0
CZ F:PHE55 4.9 36.5 1.0
CG2 F:THR51 4.9 54.2 1.0
CE2 F:PHE55 4.9 34.2 1.0

Fluorine binding site 7 out of 9 in 7nos

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Fluorine binding site 7 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F401

b:63.6
occ:1.00
 F12 F:UJZ401 0.0 63.6 1.0
C11 F:UJZ401 1.4 62.4 1.0
F14 F:UJZ401 2.1 59.9 1.0
F13 F:UJZ401 2.2 62.1 1.0
C04 F:UJZ401 2.4 63.5 1.0
C05 F:UJZ401 2.9 69.0 1.0
O E:HOH679 3.0 55.4 1.0
NH2 E:ARG52 3.2 51.5 1.0
CG1 F:VAL90 3.4 40.1 1.0
CZ E:ARG52 3.4 58.6 1.0
C03 F:UJZ401 3.6 64.4 1.0
CG E:ARG52 3.7 55.9 1.0
NH1 E:ARG52 3.9 55.4 1.0
NE E:ARG52 3.9 52.9 1.0
CB F:VAL90 4.1 40.0 1.0
CD E:ARG52 4.2 49.3 1.0
CB E:ARG52 4.3 44.4 1.0
C06 F:UJZ401 4.3 74.3 1.0
CA E:ARG52 4.6 40.3 1.0
CG2 F:VAL90 4.8 41.8 1.0
OE2 F:GLU82 4.8 57.8 1.0
C02 F:UJZ401 4.9 74.9 1.0

Fluorine binding site 8 out of 9 in 7nos

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Fluorine binding site 8 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F401

b:62.1
occ:1.00
 F13 F:UJZ401 0.0 62.1 1.0
C11 F:UJZ401 1.4 62.4 1.0
F14 F:UJZ401 2.1 59.9 1.0
F12 F:UJZ401 2.2 63.6 1.0
C04 F:UJZ401 2.4 63.5 1.0
C03 F:UJZ401 2.8 64.4 1.0
CD2 F:LEU91 3.4 41.8 1.0
O E:HOH679 3.4 55.4 1.0
CG F:LEU91 3.5 43.9 1.0
C05 F:UJZ401 3.6 69.0 1.0
CG1 F:VAL90 3.8 40.1 1.0
N F:LEU91 4.0 36.1 1.0
O F:THR87 4.1 40.5 1.0
CB F:VAL90 4.1 40.0 1.0
C02 F:UJZ401 4.1 74.9 1.0
CA F:LEU91 4.2 36.9 1.0
CG2 F:THR87 4.3 47.3 1.0
CB F:LEU91 4.4 36.3 1.0
C F:VAL90 4.4 37.4 1.0
CD1 F:LEU91 4.6 38.5 1.0
C06 F:UJZ401 4.7 74.3 1.0
CA F:VAL90 4.9 35.7 1.0
O F:VAL90 4.9 35.1 1.0
C F:THR87 4.9 39.7 1.0
C10 F:UJZ401 5.0 76.9 1.0
CA F:THR87 5.0 39.8 1.0

Fluorine binding site 9 out of 9 in 7nos

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Fluorine binding site 9 out of 9 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 4-Bromo-6-(Trifluoromethyl)-1H-Benzo[D]Imidazole. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F401

b:59.9
occ:1.00
 F14 F:UJZ401 0.0 59.9 1.0
C11 F:UJZ401 1.4 62.4 1.0
F13 F:UJZ401 2.1 62.1 1.0
F12 F:UJZ401 2.1 63.6 1.0
O E:HOH679 2.3 55.4 1.0
C04 F:UJZ401 2.4 63.5 1.0
C03 F:UJZ401 3.0 64.4 1.0
C05 F:UJZ401 3.4 69.0 1.0
CD2 E:PHE55 3.8 49.8 1.0
CG E:PHE55 3.9 44.4 1.0
CB E:PHE55 4.1 51.4 1.0
CA E:ARG52 4.2 40.3 1.0
C02 F:UJZ401 4.3 74.9 1.0
CE2 E:PHE55 4.3 51.0 1.0
CD2 F:LEU91 4.4 41.8 1.0
CG E:ARG52 4.4 55.9 1.0
CD1 E:PHE55 4.5 46.4 1.0
CB E:ARG52 4.6 44.4 1.0
C06 F:UJZ401 4.6 74.3 1.0
CG1 F:VAL90 4.6 40.1 1.0
N E:ARG52 4.8 41.7 1.0
O E:THR51 4.9 39.4 1.0
CZ E:PHE55 4.9 47.2 1.0
CG2 E:THR51 5.0 61.3 1.0
C10 F:UJZ401 5.0 76.9 1.0
CE1 E:PHE55 5.0 42.8 1.0

Reference:

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
Page generated: Fri Aug 2 10:12:16 2024

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