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

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

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) 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 (1B) and Phosphate, PDB code: 4bft 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) 38.09 / 2.29
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.400, 149.690, 62.770, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 28.6

Other elements in 4bft:

The structure of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 2 in 4bft

Go back to Fluorine Binding Sites List in 4bft
Fluorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) 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 (1B) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:51.6
occ:1.00
FAD A:ZVT501 0.0 51.6 1.0
CAV A:ZVT501 1.3 51.5 1.0
CAJ A:ZVT501 2.4 48.0 1.0
CAK A:ZVT501 2.4 50.8 1.0
CD1 A:TYR235 3.4 25.1 1.0
CB A:ALA100 3.5 32.0 1.0
CAL A:ZVT501 3.6 49.0 1.0
NE A:ARG238 3.6 48.3 1.0
CAM A:ZVT501 3.7 45.5 1.0
CG A:ARG238 3.8 46.3 1.0
CE1 A:TYR235 3.8 25.4 1.0
CG1 A:VAL99 3.8 33.3 1.0
CB A:ARG238 3.9 45.4 1.0
CD A:ARG238 3.9 44.6 1.0
CA A:ALA100 3.9 32.9 1.0
CZ A:ARG238 4.0 46.7 1.0
CAW A:ZVT501 4.1 47.6 1.0
N A:ALA100 4.2 31.4 1.0
CG A:TYR235 4.4 27.0 1.0
CA A:TYR235 4.4 38.1 1.0
O A:TYR235 4.4 35.9 1.0
NH2 A:ARG238 4.5 42.6 1.0
NH1 A:ARG238 4.6 47.2 1.0
CB A:TYR235 4.7 33.4 1.0
C A:VAL99 4.8 29.9 1.0
C A:TYR235 4.9 39.0 1.0

Fluorine binding site 2 out of 2 in 4bft

Go back to Fluorine Binding Sites List in 4bft
Fluorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) 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 (1B) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:40.0
occ:1.00
FAD B:ZVT501 0.0 40.0 1.0
CAV B:ZVT501 1.3 36.7 1.0
CAK B:ZVT501 2.4 36.1 1.0
CAJ B:ZVT501 2.4 35.0 1.0
CD B:ARG238 3.0 41.0 1.0
NE B:ARG238 3.3 36.4 1.0
CD1 B:TYR235 3.6 26.6 1.0
CAM B:ZVT501 3.6 38.8 1.0
CAL B:ZVT501 3.6 37.2 1.0
CZ B:ARG238 3.7 37.5 1.0
CB B:ALA100 3.7 27.9 1.0
NH1 B:ARG238 3.8 32.7 1.0
CB B:ARG238 3.8 43.3 1.0
CG B:ARG238 3.8 41.5 1.0
CG1 B:VAL99 3.9 25.9 1.0
CE1 B:TYR235 3.9 29.1 1.0
CA B:ALA100 3.9 29.1 1.0
N B:ALA100 4.1 29.4 1.0
CAW B:ZVT501 4.1 37.4 1.0
O B:TYR235 4.4 26.8 1.0
CA B:TYR235 4.5 31.9 1.0
NH2 B:ARG238 4.5 36.5 1.0
CG B:TYR235 4.6 28.4 1.0
C B:VAL99 4.9 27.9 1.0
C B:TYR235 4.9 32.1 1.0
O B:TRP234 5.0 39.7 1.0
CB B:TYR235 5.0 29.3 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 00:13:15 2024

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