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

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

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate, PDB code: 4bfu 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) 57.46 / 2.28
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.600, 150.690, 63.180, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 26.3

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 8 in 4bfu

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Fluorine binding site 1 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:44.9
occ:1.00
 FAE A:ZVU501 0.0 44.9 1.0
CBD A:ZVU501 1.3 51.2 1.0
FAF A:ZVU501 2.2 47.9 1.0
FAG A:ZVU501 2.2 56.2 1.0
CAY A:ZVU501 2.3 49.7 1.0
CAU A:ZVU501 2.7 45.0 1.0
CAX A:ZVU501 2.8 46.6 1.0
NAS A:ZVU501 3.0 40.4 1.0
OAC A:ZVU501 3.2 40.1 1.0
CAN A:ZVU501 3.3 47.9 1.0
CAL A:ZVU501 3.5 45.8 1.0
CBA A:ZVU501 3.5 42.8 1.0
CAK A:ZVU501 3.5 52.4 1.0
NAR A:ZVU501 3.7 41.5 1.0
CBB A:ZVU501 3.8 43.2 1.0
NBC A:ZVU501 3.9 45.0 1.0
CE1 A:TYR182 4.1 49.8 1.0
NAQ A:ZVU501 4.2 42.6 1.0
CAJ A:ZVU501 4.2 50.5 1.0
CAZ A:ZVU501 4.2 49.7 1.0
CG1 A:VAL99 4.3 36.7 1.0
CAW A:ZVU501 4.5 50.8 1.0
CG2 A:VAL99 4.5 33.0 1.0
CAB A:ZVU501 4.6 45.5 1.0
CD1 A:TYR182 4.6 48.5 1.0
CAI A:ZVU501 4.7 51.0 1.0
CAV A:ZVU501 4.7 46.5 1.0
O A:HOH2050 4.7 46.3 1.0
O A:HOH2040 4.8 40.1 1.0
CAH A:ZVU501 4.9 52.0 1.0

Fluorine binding site 2 out of 8 in 4bfu

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Fluorine binding site 2 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:47.9
occ:1.00
 FAF A:ZVU501 0.0 47.9 1.0
CBD A:ZVU501 1.3 51.2 1.0
FAE A:ZVU501 2.2 44.9 1.0
FAG A:ZVU501 2.2 56.2 1.0
CAY A:ZVU501 2.4 49.7 1.0
CAK A:ZVU501 2.8 52.4 1.0
CAL A:ZVU501 3.6 45.8 1.0
CAX A:ZVU501 3.7 46.6 1.0
CE1 A:HIS179 3.8 52.0 1.0
O A:HOH2050 3.8 46.3 1.0
CG1 A:VAL99 3.9 36.7 1.0
CAN A:ZVU501 4.0 47.9 1.0
ND1 A:HIS179 4.1 54.3 1.0
O A:HOH2021 4.1 31.3 1.0
CAI A:ZVU501 4.2 51.0 1.0
CAU A:ZVU501 4.2 45.0 1.0
CG2 A:VAL99 4.3 33.0 1.0
OAC A:ZVU501 4.6 40.1 1.0
CAV A:ZVU501 4.7 46.5 1.0
CB A:VAL99 4.7 34.3 1.0
CE1 A:TYR182 4.8 49.8 1.0
CAJ A:ZVU501 4.8 50.5 1.0
NE2 A:HIS179 4.8 51.7 1.0
NAS A:ZVU501 4.8 40.4 1.0
FAD A:ZVU501 4.9 48.8 1.0

Fluorine binding site 3 out of 8 in 4bfu

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Fluorine binding site 3 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:56.2
occ:1.00
 FAG A:ZVU501 0.0 56.2 1.0
CBD A:ZVU501 1.3 51.2 1.0
FAE A:ZVU501 2.2 44.9 1.0
FAF A:ZVU501 2.2 47.9 1.0
CAY A:ZVU501 2.3 49.7 1.0
CAX A:ZVU501 3.0 46.6 1.0
OAC A:ZVU501 3.0 40.1 1.0
CAU A:ZVU501 3.1 45.0 1.0
CE1 A:TYR182 3.2 49.8 1.0
CAK A:ZVU501 3.3 52.4 1.0
CD1 A:TYR182 3.6 48.5 1.0
CE2 A:TYR177 3.7 32.6 1.0
CE1 A:HIS179 3.7 52.0 1.0
ND1 A:HIS179 3.7 54.3 1.0
O A:HOH2050 3.8 46.3 1.0
NAS A:ZVU501 4.1 40.4 1.0
CAN A:ZVU501 4.3 47.9 1.0
CAJ A:ZVU501 4.3 50.5 1.0
NE2 A:HIS179 4.4 51.7 1.0
CZ A:TYR182 4.4 49.7 1.0
OH A:TYR177 4.4 34.3 1.0
CG A:HIS179 4.4 54.1 1.0
CAI A:ZVU501 4.5 51.0 1.0
CAL A:ZVU501 4.5 45.8 1.0
CZ A:TYR177 4.5 35.0 1.0
CD2 A:TYR177 4.6 35.2 1.0
OH A:TYR182 4.7 50.1 1.0
CD2 A:HIS179 4.8 51.4 1.0
CAH A:ZVU501 4.9 52.0 1.0
CG A:TYR182 5.0 50.8 1.0

Fluorine binding site 4 out of 8 in 4bfu

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Fluorine binding site 4 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:48.8
occ:1.00
 FAD A:ZVU501 0.0 48.8 1.0
CAV A:ZVU501 1.3 46.5 1.0
CAL A:ZVU501 2.3 45.8 1.0
CAM A:ZVU501 2.3 48.0 1.0
CD A:ARG238 3.2 46.9 1.0
CD1 A:TYR235 3.5 37.7 1.0
CG1 A:VAL99 3.5 36.7 1.0
CAN A:ZVU501 3.6 47.9 1.0
CB A:ALA100 3.6 31.8 1.0
CAO A:ZVU501 3.6 49.9 1.0
NH1 A:ARG238 3.8 39.1 1.0
CE1 A:TYR235 3.8 38.0 1.0
NE A:ARG238 3.9 46.9 1.0
CG A:ARG238 4.1 43.4 1.0
CB A:ARG238 4.1 37.3 1.0
CAW A:ZVU501 4.1 50.8 1.0
CZ A:ARG238 4.2 44.9 1.0
CA A:ALA100 4.3 32.5 1.0
N A:ALA100 4.4 30.4 1.0
CG A:TYR235 4.5 32.7 1.0
O A:TYR235 4.6 27.8 1.0
CA A:TYR235 4.6 30.1 1.0
CB A:TYR235 4.9 30.8 1.0
FAF A:ZVU501 4.9 47.9 1.0
C A:VAL99 4.9 30.2 1.0
CZ A:TYR235 5.0 36.8 1.0
CB A:VAL99 5.0 34.3 1.0

Fluorine binding site 5 out of 8 in 4bfu

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Fluorine binding site 5 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:53.1
occ:1.00
 FAE B:ZVU501 0.0 53.1 1.0
CBD B:ZVU501 1.3 58.6 1.0
FAF B:ZVU501 2.2 60.5 1.0
FAG B:ZVU501 2.2 58.2 1.0
CAY B:ZVU501 2.3 55.8 1.0
CAU B:ZVU501 2.7 48.6 1.0
CAX B:ZVU501 2.8 51.6 1.0
NAS B:ZVU501 3.0 41.0 1.0
OAC B:ZVU501 3.3 46.4 1.0
CAN B:ZVU501 3.4 53.2 1.0
CAK B:ZVU501 3.4 56.4 1.0
CAL B:ZVU501 3.5 50.6 1.0
CBA B:ZVU501 3.7 44.1 1.0
CG1 B:VAL99 3.9 45.1 1.0
CBB B:ZVU501 3.9 43.3 1.0
NAR B:ZVU501 3.9 47.2 1.0
CAJ B:ZVU501 4.1 54.9 1.0
NBC B:ZVU501 4.1 48.0 1.0
CE1 B:TYR182 4.4 53.6 1.0
NAQ B:ZVU501 4.4 46.8 1.0
CAZ B:ZVU501 4.5 51.8 1.0
CG2 B:VAL99 4.5 38.4 1.0
CAI B:ZVU501 4.6 55.8 1.0
CAW B:ZVU501 4.6 55.0 1.0
CAB B:ZVU501 4.7 46.8 1.0
CAV B:ZVU501 4.8 51.2 1.0
CAH B:ZVU501 4.8 57.2 1.0
O B:HOH2035 4.9 43.2 1.0
CD1 B:TYR182 4.9 55.3 1.0
CB B:VAL99 4.9 39.1 1.0
O B:HOH2044 5.0 43.2 1.0

Fluorine binding site 6 out of 8 in 4bfu

Go back to Fluorine Binding Sites List in 4bfu
Fluorine binding site 6 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:60.5
occ:1.00
 FAF B:ZVU501 0.0 60.5 1.0
CBD B:ZVU501 1.3 58.6 1.0
FAG B:ZVU501 2.1 58.2 1.0
FAE B:ZVU501 2.2 53.1 1.0
CAY B:ZVU501 2.3 55.8 1.0
CAK B:ZVU501 2.6 56.4 1.0
CAX B:ZVU501 3.6 51.6 1.0
CG1 B:VAL99 3.6 45.1 1.0
NE2 B:HIS179 3.7 48.5 1.0
CAL B:ZVU501 3.8 50.6 1.0
CAI B:ZVU501 4.0 55.8 1.0
O B:HOH2015 4.0 34.8 1.0
CD2 B:HIS179 4.1 49.0 1.0
CAN B:ZVU501 4.3 53.2 1.0
CAU B:ZVU501 4.3 48.6 1.0
O B:HOH2044 4.3 43.2 1.0
CG2 B:VAL99 4.4 38.4 1.0
CB B:VAL99 4.7 39.1 1.0
OAC B:ZVU501 4.7 46.4 1.0
CAJ B:ZVU501 4.7 54.9 1.0
O3 B:PO4401 4.9 35.0 1.0
CAH B:ZVU501 4.9 57.2 1.0
CE1 B:HIS179 4.9 50.0 1.0
NAS B:ZVU501 4.9 41.0 1.0

Fluorine binding site 7 out of 8 in 4bfu

Go back to Fluorine Binding Sites List in 4bfu
Fluorine binding site 7 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:58.2
occ:1.00
 FAG B:ZVU501 0.0 58.2 1.0
CBD B:ZVU501 1.3 58.6 1.0
FAF B:ZVU501 2.1 60.5 1.0
FAE B:ZVU501 2.2 53.1 1.0
CAY B:ZVU501 2.3 55.8 1.0
CAX B:ZVU501 3.0 51.6 1.0
OAC B:ZVU501 3.1 46.4 1.0
CAK B:ZVU501 3.2 56.4 1.0
CAU B:ZVU501 3.2 48.6 1.0
NE2 B:HIS179 3.3 48.5 1.0
CD2 B:HIS179 3.3 49.0 1.0
CE1 B:TYR182 3.4 53.6 1.0
CD1 B:TYR182 3.8 55.3 1.0
O B:HOH2044 3.9 43.2 1.0
CE2 B:TYR177 4.0 37.1 1.0
CAN B:ZVU501 4.2 53.2 1.0
NAS B:ZVU501 4.2 41.0 1.0
CAJ B:ZVU501 4.3 54.9 1.0
OH B:TYR177 4.4 36.5 1.0
CE1 B:HIS179 4.4 50.0 1.0
CAI B:ZVU501 4.4 55.8 1.0
CG B:HIS179 4.5 52.4 1.0
CAL B:ZVU501 4.5 50.6 1.0
CZ B:TYR182 4.5 57.4 1.0
CZ B:TYR177 4.6 40.1 1.0
CAH B:ZVU501 4.8 57.2 1.0
OH B:TYR182 4.8 63.0 1.0
CD2 B:TYR177 4.9 36.6 1.0
ND1 B:HIS179 5.0 53.4 1.0

Fluorine binding site 8 out of 8 in 4bfu

Go back to Fluorine Binding Sites List in 4bfu
Fluorine binding site 8 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1C) 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 (1C) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:51.9
occ:1.00
 FAD B:ZVU501 0.0 51.9 1.0
CAV B:ZVU501 1.3 51.2 1.0
CAL B:ZVU501 2.3 50.6 1.0
CAM B:ZVU501 2.4 54.3 1.0
CD B:ARG238 3.1 52.8 1.0
CD1 B:TYR235 3.4 34.8 1.0
NE B:ARG238 3.6 49.0 1.0
CAN B:ZVU501 3.6 53.2 1.0
CAO B:ZVU501 3.6 51.2 1.0
CB B:ALA100 3.7 31.4 1.0
CE1 B:TYR235 3.8 35.2 1.0
CG B:ARG238 3.8 50.1 1.0
CG1 B:VAL99 3.8 45.1 1.0
CB B:ARG238 3.9 44.3 1.0
NH1 B:ARG238 3.9 42.2 1.0
CZ B:ARG238 4.0 49.5 1.0
CAW B:ZVU501 4.1 55.0 1.0
CA B:ALA100 4.3 33.9 1.0
O B:TYR235 4.3 27.9 1.0
CG B:TYR235 4.4 32.2 1.0
CA B:TYR235 4.5 33.4 1.0
N B:ALA100 4.5 34.4 1.0
CB B:TYR235 4.9 33.9 1.0
C B:TYR235 4.9 31.8 1.0
CZ B:TYR235 5.0 38.3 1.0
NH2 B:ARG238 5.0 45.0 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 00:13:17 2024

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