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

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

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) 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 (1E) and Phosphate, PDB code: 4bfw 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) 47.54 / 2.27
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 89.030, 150.710, 60.500, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 27.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) and Phosphate (pdb code 4bfw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) and Phosphate, PDB code: 4bfw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 4bfw

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Fluorine binding site 1 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) 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 (1E) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:45.7
occ:1.00
 F7 A:ZVW501 0.0 45.7 1.0
C2 A:ZVW501 1.3 43.7 1.0
C3 A:ZVW501 2.4 40.0 1.0
C1 A:ZVW501 2.4 40.6 1.0
CB A:ALA100 3.2 25.3 1.0
CD A:ARG238 3.3 49.1 1.0
CD1 A:TYR235 3.4 24.6 1.0
NE A:ARG238 3.6 47.4 1.0
C6 A:ZVW501 3.6 41.5 1.0
C4 A:ZVW501 3.6 37.9 1.0
NH1 A:ARG238 3.8 47.3 1.0
CZ A:ARG238 3.8 47.9 1.0
CB A:ARG238 3.9 37.7 1.0
CE1 A:TYR235 3.9 25.3 1.0
CG A:ARG238 3.9 41.3 1.0
CA A:ALA100 3.9 29.6 1.0
CA A:TYR235 4.1 30.0 1.0
C5 A:ZVW501 4.1 38.9 1.0
CG1 A:VAL99 4.1 29.8 1.0
O A:TYR235 4.3 27.9 1.0
CG A:TYR235 4.4 27.0 1.0
N A:ALA100 4.4 28.5 1.0
CB A:TYR235 4.6 27.1 1.0
NH2 A:ARG238 4.6 50.6 1.0
O A:TRP234 4.7 32.3 1.0
C A:TYR235 4.7 30.1 1.0
N A:TYR235 5.0 32.9 1.0

Fluorine binding site 2 out of 10 in 4bfw

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Fluorine binding site 2 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) 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 (1E) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:45.1
occ:1.00
 F24 A:ZVW501 0.0 45.1 1.0
C21 A:ZVW501 1.3 48.0 1.0
C22 A:ZVW501 2.3 45.3 1.0
C20 A:ZVW501 2.4 43.6 1.0
C23 A:ZVW501 3.6 47.4 1.0
C19 A:ZVW501 3.7 44.2 1.0
C18 A:ZVW501 4.2 42.9 1.0
CD1 A:ILE276 4.3 34.6 1.0
CG1 A:ILE272 4.6 40.9 1.0
OH A:TYR257 5.0 54.6 1.0

Fluorine binding site 3 out of 10 in 4bfw

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Fluorine binding site 3 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) 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 (1E) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:73.7
occ:1.00
 F38 A:ZVW501 0.0 73.7 1.0
C36 A:ZVW501 1.3 71.4 1.0
F39 A:ZVW501 2.2 76.4 1.0
F37 A:ZVW501 2.2 75.2 1.0
C35 A:ZVW501 2.3 63.5 1.0
O29 A:ZVW501 3.1 54.1 1.0
C30 A:ZVW501 3.1 59.9 1.0
C34 A:ZVW501 3.3 58.5 1.0
ND1 A:HIS179 3.3 48.7 1.0
C28 A:ZVW501 3.3 55.3 1.0
O A:HOH2046 3.5 37.6 1.0
CE1 A:HIS179 3.5 49.7 1.0
C6 A:ZVW501 3.7 41.5 1.0
C9 A:ZVW501 4.1 39.8 1.0
N27 A:ZVW501 4.2 51.4 1.0
C1 A:ZVW501 4.3 40.6 1.0
C31 A:ZVW501 4.4 61.0 1.0
C33 A:ZVW501 4.5 50.2 1.0
O A:HOH2047 4.5 43.4 1.0
N14 A:ZVW501 4.6 38.7 1.0
CG A:HIS179 4.6 48.4 1.0
C5 A:ZVW501 4.7 38.9 1.0
C15 A:ZVW501 4.7 42.4 1.0
N13 A:ZVW501 4.8 38.1 1.0
NE2 A:HIS179 4.8 50.7 1.0
O8 A:ZVW501 4.8 39.2 1.0
C32 A:ZVW501 4.9 55.5 1.0

Fluorine binding site 4 out of 10 in 4bfw

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Fluorine binding site 4 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) 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 (1E) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:75.2
occ:1.00
 F37 A:ZVW501 0.0 75.2 1.0
C36 A:ZVW501 1.3 71.4 1.0
F39 A:ZVW501 2.1 76.4 1.0
F38 A:ZVW501 2.2 73.7 1.0
C35 A:ZVW501 2.3 63.5 1.0
C34 A:ZVW501 2.7 58.5 1.0
CG1 A:VAL99 3.4 29.8 1.0
C30 A:ZVW501 3.6 59.9 1.0
C1 A:ZVW501 3.6 40.6 1.0
CG2 A:VAL99 3.8 30.1 1.0
C6 A:ZVW501 3.8 41.5 1.0
O A:HOH2022 4.1 26.8 1.0
C33 A:ZVW501 4.1 50.2 1.0
CB A:VAL99 4.3 32.6 1.0
C28 A:ZVW501 4.3 55.3 1.0
CE1 A:HIS179 4.3 49.7 1.0
O29 A:ZVW501 4.6 54.1 1.0
ND1 A:HIS179 4.7 48.7 1.0
C31 A:ZVW501 4.7 61.0 1.0
N27 A:ZVW501 4.8 51.4 1.0
C2 A:ZVW501 4.9 43.7 1.0
C32 A:ZVW501 4.9 55.5 1.0
N14 A:ZVW501 5.0 38.7 1.0
O3 A:PO4401 5.0 31.7 1.0

Fluorine binding site 5 out of 10 in 4bfw

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Fluorine binding site 5 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) 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 (1E) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:76.4
occ:1.00
 F39 A:ZVW501 0.0 76.4 1.0
C36 A:ZVW501 1.3 71.4 1.0
F37 A:ZVW501 2.1 75.2 1.0
F38 A:ZVW501 2.2 73.7 1.0
C35 A:ZVW501 2.4 63.5 1.0
C28 A:ZVW501 2.8 55.3 1.0
C30 A:ZVW501 2.9 59.9 1.0
N14 A:ZVW501 2.9 38.7 1.0
N27 A:ZVW501 3.0 51.4 1.0
O29 A:ZVW501 3.2 54.1 1.0
C15 A:ZVW501 3.5 42.4 1.0
C34 A:ZVW501 3.5 58.5 1.0
N13 A:ZVW501 3.6 38.1 1.0
C6 A:ZVW501 3.8 41.5 1.0
C25 A:ZVW501 3.9 45.9 1.0
CG1 A:VAL99 4.0 29.8 1.0
C1 A:ZVW501 4.2 40.6 1.0
N16 A:ZVW501 4.3 39.8 1.0
C31 A:ZVW501 4.3 61.0 1.0
CG2 A:VAL99 4.3 30.1 1.0
C12 A:ZVW501 4.3 39.7 1.0
ND2 A:ASN277 4.5 31.1 1.0
OD1 A:ASN277 4.6 31.3 1.0
C9 A:ZVW501 4.6 39.8 1.0
C5 A:ZVW501 4.7 38.9 1.0
C33 A:ZVW501 4.7 50.2 1.0
CB A:VAL99 4.8 32.6 1.0
C26 A:ZVW501 4.8 46.2 1.0
CG A:ASN277 4.9 30.1 1.0
O A:HOH2046 5.0 37.6 1.0
C32 A:ZVW501 5.0 55.5 1.0
O A:HOH2040 5.0 43.4 1.0

Fluorine binding site 6 out of 10 in 4bfw

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Fluorine binding site 6 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) 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 (1E) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:49.9
occ:1.00
 F7 B:ZVW501 0.0 49.9 1.0
C2 B:ZVW501 1.3 49.6 1.0
C3 B:ZVW501 2.4 42.2 1.0
C1 B:ZVW501 2.4 48.6 1.0
CD B:ARG238 3.2 56.2 1.0
NE B:ARG238 3.4 56.8 1.0
CB B:ALA100 3.4 30.8 1.0
CB B:ARG238 3.5 44.6 1.0
CZ B:ARG238 3.6 52.8 1.0
CD1 B:TYR235 3.6 29.9 1.0
NH1 B:ARG238 3.6 49.8 1.0
C6 B:ZVW501 3.6 52.2 1.0
C4 B:ZVW501 3.6 44.4 1.0
CG B:ARG238 3.7 51.1 1.0
CA B:TYR235 4.1 35.2 1.0
C5 B:ZVW501 4.1 50.4 1.0
CA B:ALA100 4.1 32.5 1.0
O B:TYR235 4.1 31.2 1.0
CE1 B:TYR235 4.2 29.7 1.0
NH2 B:ARG238 4.4 52.0 1.0
CG B:TYR235 4.5 32.4 1.0
CG1 B:VAL99 4.5 33.8 1.0
O B:TRP234 4.5 38.9 1.0
N B:ALA100 4.6 32.1 1.0
C B:TYR235 4.6 33.8 1.0
CB B:TYR235 4.7 32.4 1.0
CA B:ARG238 4.8 41.8 1.0

Fluorine binding site 7 out of 10 in 4bfw

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Fluorine binding site 7 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) and Phosphate


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

b:54.1
occ:1.00
 F24 B:ZVW501 0.0 54.1 1.0
C21 B:ZVW501 1.4 56.4 1.0
C22 B:ZVW501 2.4 54.5 1.0
C20 B:ZVW501 2.4 52.9 1.0
C19 B:ZVW501 3.7 51.3 1.0
C23 B:ZVW501 3.7 53.9 1.0
C18 B:ZVW501 4.2 52.9 1.0
CD1 B:ILE276 4.3 35.5 1.0
OH B:TYR257 4.7 74.6 1.0
CG1 B:ILE272 4.8 37.2 1.0

Fluorine binding site 8 out of 10 in 4bfw

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Fluorine binding site 8 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) and Phosphate


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

b:55.4
occ:1.00
 F38 B:ZVW501 0.0 55.4 1.0
C36 B:ZVW501 1.3 59.8 1.0
F37 B:ZVW501 2.2 55.9 1.0
F39 B:ZVW501 2.2 56.5 1.0
C35 B:ZVW501 2.3 59.1 1.0
O29 B:ZVW501 2.9 51.0 1.0
C30 B:ZVW501 3.0 54.7 1.0
C28 B:ZVW501 3.1 49.9 1.0
O B:HOH2044 3.2 41.8 1.0
C34 B:ZVW501 3.3 59.6 1.0
ND1 B:HIS179 3.5 52.2 1.0
CE1 B:HIS179 3.6 51.1 1.0
C6 B:ZVW501 3.7 52.2 1.0
C9 B:ZVW501 4.1 51.2 1.0
N27 B:ZVW501 4.3 46.5 1.0
C31 B:ZVW501 4.3 56.0 1.0
C1 B:ZVW501 4.3 48.6 1.0
C33 B:ZVW501 4.5 59.6 1.0
C5 B:ZVW501 4.7 50.4 1.0
N14 B:ZVW501 4.7 43.8 1.0
CG B:HIS179 4.8 53.7 1.0
C15 B:ZVW501 4.8 44.3 1.0
O8 B:ZVW501 4.9 48.6 1.0
NE2 B:HIS179 4.9 53.6 1.0
C32 B:ZVW501 4.9 56.9 1.0
N13 B:ZVW501 4.9 45.0 1.0

Fluorine binding site 9 out of 10 in 4bfw

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Fluorine binding site 9 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) and Phosphate


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

b:55.9
occ:1.00
 F37 B:ZVW501 0.0 55.9 1.0
C36 B:ZVW501 1.3 59.8 1.0
F38 B:ZVW501 2.2 55.4 1.0
F39 B:ZVW501 2.2 56.5 1.0
C35 B:ZVW501 2.4 59.1 1.0
C34 B:ZVW501 2.7 59.6 1.0
CG1 B:VAL99 3.3 33.8 1.0
C30 B:ZVW501 3.7 54.7 1.0
O B:HOH2018 3.8 33.2 1.0
C1 B:ZVW501 3.8 48.6 1.0
CG2 B:VAL99 4.0 30.9 1.0
C6 B:ZVW501 4.0 52.2 1.0
C33 B:ZVW501 4.1 59.6 1.0
CE1 B:HIS179 4.2 51.1 1.0
CB B:VAL99 4.3 35.3 1.0
C28 B:ZVW501 4.3 49.9 1.0
ND1 B:HIS179 4.6 52.2 1.0
O29 B:ZVW501 4.6 51.0 1.0
O3 B:PO4401 4.7 32.7 1.0
C31 B:ZVW501 4.8 56.0 1.0
C32 B:ZVW501 5.0 56.9 1.0

Fluorine binding site 10 out of 10 in 4bfw

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Fluorine binding site 10 out of 10 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) and Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1E) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:56.5
occ:1.00
 F39 B:ZVW501 0.0 56.5 1.0
C36 B:ZVW501 1.3 59.8 1.0
F37 B:ZVW501 2.2 55.9 1.0
F38 B:ZVW501 2.2 55.4 1.0
C35 B:ZVW501 2.3 59.1 1.0
C28 B:ZVW501 2.8 49.9 1.0
C30 B:ZVW501 2.9 54.7 1.0
N14 B:ZVW501 3.3 43.8 1.0
O29 B:ZVW501 3.3 51.0 1.0
N27 B:ZVW501 3.3 46.5 1.0
CG1 B:VAL99 3.4 33.8 1.0
C34 B:ZVW501 3.5 59.6 1.0
N13 B:ZVW501 3.8 45.0 1.0
C15 B:ZVW501 3.8 44.3 1.0
CG2 B:VAL99 4.0 30.9 1.0
C6 B:ZVW501 4.0 52.2 1.0
ND2 B:ASN277 4.2 34.1 1.0
C31 B:ZVW501 4.2 56.0 1.0
C1 B:ZVW501 4.2 48.6 1.0
C25 B:ZVW501 4.3 43.4 1.0
CB B:VAL99 4.3 35.3 1.0
OD1 B:ASN277 4.4 35.8 1.0
N16 B:ZVW501 4.5 44.9 1.0
C12 B:ZVW501 4.5 47.0 1.0
CG B:ASN277 4.6 34.4 1.0
C33 B:ZVW501 4.6 59.6 1.0
C9 B:ZVW501 4.8 51.2 1.0
C5 B:ZVW501 4.8 50.4 1.0
O B:HOH2044 4.9 41.8 1.0
C32 B:ZVW501 4.9 56.9 1.0
CE1 B:TYR235 5.0 29.7 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 00:14:11 2024

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