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Fluorine in PDB 4bfx: Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate:
2.7.1.33;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate, PDB code: 4bfx was solved by C.Bjorkelid, T.Bergfors, T.A.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.04 / 2.70
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.010, 149.510, 62.830, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 28.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate (pdb code 4bfx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate, PDB code: 4bfx:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4bfx

Go back to Fluorine Binding Sites List in 4bfx
Fluorine binding site 1 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate


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 Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:76.9
occ:1.00
 F9 A:ZVX501 0.0 76.9 1.0
C6 A:ZVX501 1.3 74.5 1.0
C7 A:ZVX501 2.3 72.8 1.0
C5 A:ZVX501 2.4 72.0 1.0
CG A:ARG238 3.1 44.7 1.0
CB A:ALA100 3.2 29.7 1.0
CB A:ARG238 3.4 43.3 1.0
C8 A:ZVX501 3.6 73.0 1.0
C4 A:ZVX501 3.6 68.8 1.0
NE A:ARG238 3.7 48.2 1.0
CD1 A:TYR235 3.7 30.8 1.0
CD A:ARG238 3.8 44.6 1.0
CA A:ALA100 3.9 31.1 1.0
CZ A:ARG238 3.9 49.0 1.0
CG1 A:VAL99 3.9 35.4 1.0
C3 A:ZVX501 4.1 71.0 1.0
NH1 A:ARG238 4.1 49.1 1.0
CE1 A:TYR235 4.1 32.5 1.0
N A:ALA100 4.1 29.9 1.0
CA A:TYR235 4.4 30.5 1.0
NH2 A:ARG238 4.4 47.6 1.0
O A:TYR235 4.5 29.6 1.0
CG A:TYR235 4.7 28.9 1.0
CA A:ARG238 4.8 40.0 1.0
C A:VAL99 4.9 30.7 1.0
CB A:TYR235 5.0 29.8 1.0
C A:TYR235 5.0 28.3 1.0

Fluorine binding site 2 out of 6 in 4bfx

Go back to Fluorine Binding Sites List in 4bfx
Fluorine binding site 2 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate


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 Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:71.0
occ:1.00
 F30 A:ZVX501 0.0 71.0 1.0
C27 A:ZVX501 1.4 74.3 1.0
C26 A:ZVX501 2.4 73.9 1.0
C22 A:ZVX501 2.4 70.1 1.0
C21 A:ZVX501 2.9 67.4 1.0
O28 A:ZVX501 3.1 66.5 1.0
C8 A:ZVX501 3.2 73.0 1.0
NE2 A:HIS179 3.6 57.1 1.0
C23 A:ZVX501 3.6 66.2 1.0
C25 A:ZVX501 3.7 67.6 1.0
C7 A:ZVX501 3.8 72.8 1.0
N20 A:ZVX501 3.9 63.1 1.0
CD2 A:HIS179 3.9 57.5 1.0
C24 A:ZVX501 4.2 66.2 1.0
C3 A:ZVX501 4.2 71.0 1.0
N14 A:ZVX501 4.3 57.6 1.0
O2 A:ZVX501 4.3 75.1 1.0
C15 A:ZVX501 4.4 59.7 1.0
CG1 A:VAL99 4.5 35.4 1.0
C18 A:ZVX501 4.5 59.6 1.0
F29 A:ZVX501 4.7 66.6 1.0
N13 A:ZVX501 4.9 56.7 1.0
CE1 A:HIS179 4.9 55.3 1.0
CG2 A:VAL99 4.9 33.4 1.0
N16 A:ZVX501 5.0 61.8 1.0

Fluorine binding site 3 out of 6 in 4bfx

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Fluorine binding site 3 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate


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 Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:66.6
occ:1.00
 F29 A:ZVX501 0.0 66.6 1.0
C23 A:ZVX501 1.3 66.2 1.0
C22 A:ZVX501 2.3 70.1 1.0
C24 A:ZVX501 2.4 66.2 1.0
C21 A:ZVX501 2.7 67.4 1.0
N20 A:ZVX501 2.8 63.1 1.0
C27 A:ZVX501 3.6 74.3 1.0
O28 A:ZVX501 3.6 66.5 1.0
C25 A:ZVX501 3.6 67.6 1.0
N A:GLY148 3.7 33.8 1.0
CD A:LYS147 3.7 43.7 1.0
CA A:GLY148 3.8 32.7 1.0
CD1 A:LEU132 3.8 27.4 1.0
C A:LYS147 3.9 35.9 1.0
CG A:LYS147 3.9 41.2 1.0
CB A:LYS147 4.0 37.8 1.0
C18 A:ZVX501 4.1 59.6 1.0
C26 A:ZVX501 4.1 73.9 1.0
O A:LYS147 4.2 36.4 1.0
CD2 A:LEU132 4.2 25.9 1.0
CA A:LYS147 4.5 36.0 1.0
C19 A:ZVX501 4.5 58.4 1.0
CG A:LEU132 4.7 26.8 1.0
OH A:TYR177 4.7 30.0 1.0
F30 A:ZVX501 4.7 71.0 1.0
CE A:LYS147 4.9 46.2 1.0

Fluorine binding site 4 out of 6 in 4bfx

Go back to Fluorine Binding Sites List in 4bfx
Fluorine binding site 4 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate


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 Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:76.3
occ:1.00
 F9 B:ZVX501 0.0 76.3 1.0
C6 B:ZVX501 1.3 76.7 1.0
C7 B:ZVX501 2.4 76.9 1.0
C5 B:ZVX501 2.4 75.5 1.0
CD B:ARG238 3.0 39.7 1.0
NE B:ARG238 3.2 41.4 1.0
CB B:ALA100 3.2 30.2 1.0
CD1 B:TYR235 3.3 30.9 1.0
CB B:ARG238 3.4 36.7 1.0
CG B:ARG238 3.6 38.1 1.0
C4 B:ZVX501 3.6 77.4 1.0
C8 B:ZVX501 3.6 77.8 1.0
CZ B:ARG238 3.7 40.2 1.0
CE1 B:TYR235 3.8 31.9 1.0
O B:TYR235 3.9 30.3 1.0
CA B:TYR235 3.9 30.5 1.0
CA B:ALA100 3.9 31.1 1.0
C3 B:ZVX501 4.1 80.8 1.0
NH1 B:ARG238 4.1 36.5 1.0
CG B:TYR235 4.2 31.4 1.0
CG1 B:VAL99 4.3 31.0 1.0
C B:TYR235 4.4 31.2 1.0
N B:ALA100 4.4 30.8 1.0
CB B:TYR235 4.5 31.2 1.0
NH2 B:ARG238 4.5 41.5 1.0
O B:TRP234 4.6 30.1 1.0
CA B:ARG238 4.7 36.2 1.0
N B:TYR235 4.9 30.6 1.0
CZ B:TYR235 5.0 32.6 1.0

Fluorine binding site 5 out of 6 in 4bfx

Go back to Fluorine Binding Sites List in 4bfx
Fluorine binding site 5 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate


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 Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:98.2
occ:1.00
 F30 B:ZVX501 0.0 98.2 1.0
C27 B:ZVX501 1.3 88.3 1.0
C26 B:ZVX501 2.4 86.6 1.0
C22 B:ZVX501 2.4 79.5 1.0
C21 B:ZVX501 2.8 69.7 1.0
O28 B:ZVX501 2.9 68.6 1.0
C8 B:ZVX501 3.4 77.8 1.0
C23 B:ZVX501 3.6 80.0 1.0
C25 B:ZVX501 3.6 83.1 1.0
CG2 B:VAL99 3.9 32.8 1.0
N20 B:ZVX501 3.9 64.6 1.0
CG1 B:VAL99 3.9 31.0 1.0
N14 B:ZVX501 4.0 60.3 1.0
C7 B:ZVX501 4.0 76.9 1.0
C24 B:ZVX501 4.1 81.7 1.0
O B:HOH2018 4.3 35.8 1.0
C3 B:ZVX501 4.3 80.8 1.0
O2 B:ZVX501 4.4 83.3 1.0
C15 B:ZVX501 4.4 61.5 1.0
NE2 B:HIS179 4.5 62.1 1.0
CB B:VAL99 4.5 30.9 1.0
C18 B:ZVX501 4.6 59.9 1.0
N13 B:ZVX501 4.6 60.0 1.0
F29 B:ZVX501 4.7 84.8 1.0
CD2 B:HIS179 4.8 60.7 1.0

Fluorine binding site 6 out of 6 in 4bfx

Go back to Fluorine Binding Sites List in 4bfx
Fluorine binding site 6 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate


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 Pank in Complex with A Triazole Inhibitory Compound (1F) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:84.8
occ:1.00
 F29 B:ZVX501 0.0 84.8 1.0
C23 B:ZVX501 1.3 80.0 1.0
C24 B:ZVX501 2.3 81.7 1.0
C22 B:ZVX501 2.4 79.5 1.0
C21 B:ZVX501 2.8 69.7 1.0
N20 B:ZVX501 3.0 64.6 1.0
CD B:LYS147 3.2 34.0 1.0
CG B:LYS147 3.4 34.6 1.0
C27 B:ZVX501 3.6 88.3 1.0
O B:HOH2018 3.6 35.8 1.0
C25 B:ZVX501 3.6 83.1 1.0
O28 B:ZVX501 3.7 68.6 1.0
CB B:LYS147 3.9 32.8 1.0
N B:GLY148 4.0 32.0 1.0
C B:LYS147 4.0 33.1 1.0
CD1 B:LEU132 4.0 22.8 1.0
C26 B:ZVX501 4.1 86.6 1.0
CA B:GLY148 4.2 32.3 1.0
CD2 B:LEU132 4.3 24.9 1.0
C18 B:ZVX501 4.3 59.9 1.0
O B:LYS147 4.3 32.6 1.0
OH B:TYR177 4.4 36.9 1.0
O B:HOH2015 4.5 32.6 1.0
CA B:LYS147 4.5 32.5 1.0
CE B:LYS147 4.7 34.8 1.0
F30 B:ZVX501 4.7 98.2 1.0
CG B:LEU132 4.8 25.2 1.0
CE1 B:TYR182 4.9 42.5 1.0
CZ B:TYR177 5.0 35.5 1.0
C19 B:ZVX501 5.0 60.5 1.0

Reference:

C.Bjorkelid, T.Bergfors, A.K.V.Raichurkar, K.Mukherjee, M.Krishnan, B.Bandodkar, T.A.Jones. Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank J.Biol.Chem. V. 288 18260 2013.
ISSN: ISSN 0021-9258
PubMed: 23661699
DOI: 10.1074/JBC.M113.476473
Page generated: Thu Aug 1 00:14:37 2024

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