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Fluorine in PDB 7nor: Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile.

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile.:
2.1.3.3;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile., PDB code: 7nor 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) 46.08 / 1.59
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 91.453, 142.734, 97.697, 90, 117.5, 90
R / Rfree (%) 16.7 / 18.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile. (pdb code 7nor). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile., PDB code: 7nor:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7nor

Go back to Fluorine Binding Sites List in 7nor
Fluorine binding site 1 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile.


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 2-Fluoro-4-Hydroxybenzonitrile. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F405

b:72.2
occ:1.00
 FAG A:8H8405 0.0 72.2 1.0
CAF A:8H8405 1.3 64.6 1.0
CAI A:8H8405 2.3 60.6 1.0
CAB A:8H8405 2.4 59.2 1.0
NAD A:8H8405 2.6 63.2 1.0
CAC A:8H8405 3.0 59.6 1.0
CAH A:8H8405 3.6 58.1 1.0
CAA A:8H8405 3.6 54.5 1.0
CD1 A:LEU78 3.7 73.6 1.0
CB A:THR76 3.8 72.8 1.0
CB A:LEU78 3.8 78.4 1.0
CA A:LEU78 3.8 81.6 1.0
N A:LEU78 3.9 83.0 1.0
OG1 A:THR76 3.9 70.5 1.0
CAE A:8H8405 4.1 56.7 1.0
CG2 A:THR76 4.4 65.1 1.0
CG A:LEU78 4.4 76.0 1.0
OG1 C:THR51 4.4 53.5 1.0
C A:GLN77 4.5 82.4 1.0
CB C:THR51 4.6 48.6 1.0
N A:GLN77 4.6 79.7 1.0
CG2 C:THR51 4.7 47.1 1.0
OAJ A:8H8405 4.7 58.5 1.0
OG1 A:THR87 4.9 43.0 1.0
CG2 A:THR87 5.0 39.2 1.0

Fluorine binding site 2 out of 4 in 7nor

Go back to Fluorine Binding Sites List in 7nor
Fluorine binding site 2 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile.


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 2-Fluoro-4-Hydroxybenzonitrile. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:40.6
occ:1.00
 FAG A:8H8406 0.0 40.6 1.0
CAF A:8H8406 1.3 39.2 1.0
CAI A:8H8406 2.3 41.9 1.0
CAB A:8H8406 2.4 42.6 1.0
NAD A:8H8406 2.9 38.3 1.0
CAC A:8H8406 3.1 42.6 1.0
CE1 A:PHE55 3.3 23.9 1.0
CAH A:8H8406 3.6 41.3 1.0
CAA A:8H8406 3.6 45.6 1.0
CG2 A:THR51 3.7 26.7 1.0
OG1 A:THR51 3.8 35.9 1.0
CZ A:PHE55 3.8 26.3 1.0
CG2 B:VAL71 4.0 28.9 1.0
CD2 B:LEU91 4.1 29.2 1.0
CAE A:8H8406 4.1 44.9 1.0
CD1 A:PHE55 4.2 22.2 1.0
CD1 B:ILE45 4.2 34.2 1.0
CD1 B:LEU91 4.3 28.3 1.0
CB A:THR51 4.3 33.0 1.0
CG1 B:ILE45 4.4 28.5 1.0
CG2 B:THR87 4.6 30.7 1.0
CG1 B:VAL71 4.6 32.3 1.0
CG B:LEU91 4.7 25.4 1.0
CB B:VAL71 4.7 27.3 1.0
OAJ A:8H8406 4.7 44.4 1.0
CA A:THR51 4.9 24.2 1.0

Fluorine binding site 3 out of 4 in 7nor

Go back to Fluorine Binding Sites List in 7nor
Fluorine binding site 3 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile.


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 2-Fluoro-4-Hydroxybenzonitrile. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F502

b:68.6
occ:1.00
 FAG D:8H8502 0.0 68.6 1.0
CAF D:8H8502 1.3 62.5 1.0
CAI D:8H8502 2.3 59.7 1.0
CAB D:8H8502 2.4 54.9 1.0
CAC D:8H8502 2.8 62.6 1.0
NAD D:8H8502 3.1 59.8 1.0
CD2 D:LEU91 3.2 34.3 1.0
CAH D:8H8502 3.6 66.6 1.0
CAA D:8H8502 3.6 62.1 1.0
CG D:LEU91 3.8 31.5 1.0
CD1 F:PHE55 3.9 29.9 1.0
CAE D:8H8502 4.1 58.0 1.0
CE1 F:PHE55 4.1 32.6 1.0
OG1 F:THR51 4.2 60.1 1.0
CA F:ARG52 4.3 39.4 1.0
CG F:PHE55 4.3 31.2 1.0
N F:ARG52 4.6 41.5 1.0
CB F:ARG52 4.7 47.0 1.0
CD2 D:TYR94 4.7 23.8 1.0
O F:THR51 4.7 37.0 1.0
OAJ D:8H8502 4.7 66.2 1.0
CG1 D:VAL90 4.7 32.0 1.0
CE2 D:TYR94 4.7 24.4 1.0
C F:THR51 4.7 41.0 1.0
CB F:PHE55 4.8 29.2 1.0
N D:LEU91 4.8 25.6 1.0
CZ F:PHE55 4.8 30.1 1.0
CA D:LEU91 4.8 26.8 1.0
CD1 D:LEU91 4.9 29.3 1.0
CB D:LEU91 4.9 28.6 1.0
CG2 D:THR87 5.0 35.3 1.0
CD2 F:PHE55 5.0 28.3 1.0

Fluorine binding site 4 out of 4 in 7nor

Go back to Fluorine Binding Sites List in 7nor
Fluorine binding site 4 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Argf in Complex with 2-Fluoro-4-Hydroxybenzonitrile.


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 2-Fluoro-4-Hydroxybenzonitrile. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F603

b:67.3
occ:1.00
 FAG E:8H8603 0.0 67.3 1.0
CAF E:8H8603 1.3 67.1 1.0
CAB E:8H8603 2.3 65.3 1.0
CAI E:8H8603 2.3 70.9 1.0
CAC E:8H8603 2.6 59.9 1.0
CD1 E:PHE55 3.3 37.9 1.0
CE1 E:PHE55 3.3 43.8 1.0
CAA E:8H8603 3.6 72.3 1.0
CAH E:8H8603 3.6 74.8 1.0
NAD E:8H8603 3.8 57.7 1.0
CD2 F:LEU91 3.9 39.7 1.0
CG2 E:THR51 3.9 53.6 1.0
CAE E:8H8603 4.1 74.3 1.0
CG E:ARG52 4.2 54.0 1.0
CG E:PHE55 4.2 39.7 1.0
CZ E:PHE55 4.3 40.4 1.0
CA E:ARG52 4.4 38.2 1.0
N E:ARG52 4.5 37.4 1.0
O E:THR51 4.6 39.1 1.0
C E:THR51 4.6 40.8 1.0
CG F:LEU91 4.7 34.1 1.0
OAJ E:8H8603 4.7 77.9 1.0
CB E:THR51 4.8 54.4 1.0
CB E:ARG52 4.9 38.5 1.0
CB E:PHE55 4.9 38.1 1.0
CD2 E:PHE55 5.0 36.9 1.0
CE2 E:PHE55 5.0 42.3 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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