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

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

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1D) 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 (1D) and Phosphate, PDB code: 4bfv 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) 39.51 / 2.29
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.330, 151.770, 63.130, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 26.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1D) and Phosphate (pdb code 4bfv). 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 (1D) and Phosphate, PDB code: 4bfv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4bfv

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

b:51.6
occ:1.00
 FAE A:ZVV501 0.0 51.6 1.0
CBF A:ZVV501 1.3 51.4 1.0
FAG A:ZVV501 2.1 51.8 1.0
FAF A:ZVV501 2.2 57.9 1.0
CBA A:ZVV501 2.3 46.3 1.0
CAO A:ZVV501 2.7 41.6 1.0
CAI A:ZVV501 3.2 27.1 1.0
CAM A:ZVV501 3.4 28.2 1.0
CAZ A:ZVV501 3.6 41.8 1.0
CG2 A:VAL99 3.7 16.5 1.0
CG1 A:VAL99 3.8 16.7 1.0
CAK A:ZVV501 4.1 41.0 1.0
CAW A:ZVV501 4.3 38.0 1.0
CB A:VAL99 4.4 16.0 1.0
CAH A:ZVV501 4.4 29.0 1.0
CE1 A:HIS179 4.4 43.1 1.0
OAD A:ZVV501 4.5 38.4 1.0
CAY A:ZVV501 4.7 28.1 1.0
CAN A:ZVV501 4.8 41.6 1.0
O3 A:PO4401 4.8 22.5 1.0
ND1 A:HIS179 4.8 41.0 1.0
CAJ A:ZVV501 4.9 41.8 1.0

Fluorine binding site 2 out of 6 in 4bfv

Go back to Fluorine Binding Sites List in 4bfv
Fluorine binding site 2 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1D) 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 (1D) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:57.9
occ:1.00
 FAF A:ZVV501 0.0 57.9 1.0
CBF A:ZVV501 1.3 51.4 1.0
FAE A:ZVV501 2.2 51.6 1.0
FAG A:ZVV501 2.2 51.8 1.0
CBA A:ZVV501 2.3 46.3 1.0
O A:HOH2068 3.0 41.0 1.0
OAD A:ZVV501 3.1 38.4 1.0
CAZ A:ZVV501 3.2 41.8 1.0
CAO A:ZVV501 3.2 41.6 1.0
ND1 A:HIS179 3.3 41.0 1.0
CAW A:ZVV501 3.4 38.0 1.0
CE1 A:HIS179 3.5 43.1 1.0
CAM A:ZVV501 3.6 28.2 1.0
CAI A:ZVV501 4.1 27.1 1.0
CAP A:ZVV501 4.2 30.2 1.0
CAN A:ZVV501 4.4 41.6 1.0
CAK A:ZVV501 4.5 41.0 1.0
NAT A:ZVV501 4.5 34.6 1.0
CG A:HIS179 4.5 42.9 1.0
NE2 A:HIS179 4.6 43.3 1.0
O A:HOH2070 4.6 38.8 1.0
CAY A:ZVV501 4.7 28.1 1.0
OAU A:ZVV501 4.9 30.1 1.0
CAJ A:ZVV501 4.9 41.8 1.0
CE2 A:TYR177 5.0 22.6 1.0

Fluorine binding site 3 out of 6 in 4bfv

Go back to Fluorine Binding Sites List in 4bfv
Fluorine binding site 3 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1D) 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 (1D) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:51.8
occ:1.00
 FAG A:ZVV501 0.0 51.8 1.0
CBF A:ZVV501 1.3 51.4 1.0
FAE A:ZVV501 2.1 51.6 1.0
FAF A:ZVV501 2.2 57.9 1.0
CBA A:ZVV501 2.3 46.3 1.0
CAW A:ZVV501 2.7 38.0 1.0
CAZ A:ZVV501 2.8 41.8 1.0
OAD A:ZVV501 2.9 38.4 1.0
NAT A:ZVV501 3.2 34.6 1.0
CAM A:ZVV501 3.3 28.2 1.0
NAS A:ZVV501 3.5 29.2 1.0
CAO A:ZVV501 3.5 41.6 1.0
CBC A:ZVV501 3.6 30.8 1.0
CAI A:ZVV501 3.8 27.1 1.0
NAR A:ZVV501 3.9 29.8 1.0
CAP A:ZVV501 4.0 30.2 1.0
CBD A:ZVV501 4.0 31.7 1.0
CG1 A:VAL99 4.0 16.7 1.0
CG2 A:VAL99 4.1 16.5 1.0
NBE A:ZVV501 4.1 30.8 1.0
CAY A:ZVV501 4.1 28.1 1.0
CAN A:ZVV501 4.2 41.6 1.0
CBB A:ZVV501 4.3 32.1 1.0
O A:HOH2068 4.4 41.0 1.0
OAU A:ZVV501 4.4 30.1 1.0
CAK A:ZVV501 4.7 41.0 1.0
O A:HOH2058 4.8 25.1 1.0
CB A:VAL99 4.8 16.0 1.0
CAH A:ZVV501 4.9 29.0 1.0
CAJ A:ZVV501 4.9 41.8 1.0

Fluorine binding site 4 out of 6 in 4bfv

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

b:51.5
occ:1.00
 FAE B:ZVV501 0.0 51.5 1.0
CBF B:ZVV501 1.3 47.4 1.0
FAF B:ZVV501 2.2 55.1 1.0
FAG B:ZVV501 2.2 50.8 1.0
CBA B:ZVV501 2.3 40.9 1.0
CAO B:ZVV501 2.6 36.2 1.0
O B:HOH2025 3.2 32.4 1.0
CG2 B:VAL99 3.3 20.1 1.0
CG1 B:VAL99 3.4 20.6 1.0
CAZ B:ZVV501 3.6 36.7 1.0
CAI B:ZVV501 3.7 31.2 1.0
O B:HOH2094 3.9 40.0 1.0
CB B:VAL99 3.9 20.4 1.0
CAK B:ZVV501 4.0 37.6 1.0
NE2 B:HIS179 4.2 28.9 1.0
CAM B:ZVV501 4.2 32.0 1.0
CAW B:ZVV501 4.3 34.6 1.0
CAH B:ZVV501 4.5 32.2 1.0
O3 B:PO4401 4.6 25.8 1.0
OAD B:ZVV501 4.6 35.3 1.0
CAN B:ZVV501 4.7 34.8 1.0
CA B:VAL99 4.7 19.5 1.0
CD2 B:HIS179 4.8 27.6 1.0
CAJ B:ZVV501 4.9 36.5 1.0

Fluorine binding site 5 out of 6 in 4bfv

Go back to Fluorine Binding Sites List in 4bfv
Fluorine binding site 5 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1D) 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 (1D) and Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:55.1
occ:1.00
 FAF B:ZVV501 0.0 55.1 1.0
CBF B:ZVV501 1.3 47.4 1.0
FAG B:ZVV501 2.2 50.8 1.0
FAE B:ZVV501 2.2 51.5 1.0
CBA B:ZVV501 2.3 40.9 1.0
NE2 B:HIS179 2.9 28.9 1.0
CD2 B:HIS179 3.0 27.6 1.0
CAZ B:ZVV501 3.1 36.7 1.0
CAO B:ZVV501 3.2 36.2 1.0
OAD B:ZVV501 3.2 35.3 1.0
O B:HOH2063 3.3 30.9 1.0
CAW B:ZVV501 3.4 34.6 1.0
CAM B:ZVV501 3.5 32.0 1.0
CAI B:ZVV501 3.6 31.2 1.0
O B:HOH2066 3.9 32.6 1.0
CE1 B:HIS179 4.2 27.4 1.0
CG B:HIS179 4.3 28.7 1.0
CAN B:ZVV501 4.4 34.8 1.0
CAK B:ZVV501 4.4 37.6 1.0
O B:HOH2094 4.5 40.0 1.0
NAT B:ZVV501 4.5 29.0 1.0
CAY B:ZVV501 4.7 31.3 1.0
CAP B:ZVV501 4.8 32.8 1.0
ND1 B:HIS179 4.8 27.5 1.0
CAJ B:ZVV501 4.9 36.5 1.0
CAH B:ZVV501 4.9 32.2 1.0
CG1 B:VAL99 5.0 20.6 1.0

Fluorine binding site 6 out of 6 in 4bfv

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

b:50.8
occ:1.00
 FAG B:ZVV501 0.0 50.8 1.0
CBF B:ZVV501 1.3 47.4 1.0
FAF B:ZVV501 2.2 55.1 1.0
FAE B:ZVV501 2.2 51.5 1.0
CBA B:ZVV501 2.3 40.9 1.0
CAW B:ZVV501 2.7 34.6 1.0
CAZ B:ZVV501 2.8 36.7 1.0
OAD B:ZVV501 3.0 35.3 1.0
NAT B:ZVV501 3.2 29.0 1.0
CAM B:ZVV501 3.5 32.0 1.0
CAO B:ZVV501 3.5 36.2 1.0
CG1 B:VAL99 3.6 20.6 1.0
CAI B:ZVV501 3.6 31.2 1.0
NAS B:ZVV501 3.7 28.7 1.0
CBC B:ZVV501 3.9 29.4 1.0
CG2 B:VAL99 3.9 20.1 1.0
CBD B:ZVV501 4.1 28.8 1.0
CAN B:ZVV501 4.2 34.8 1.0
NAR B:ZVV501 4.3 30.5 1.0
CAY B:ZVV501 4.3 31.3 1.0
CB B:VAL99 4.4 20.4 1.0
CAH B:ZVV501 4.5 32.2 1.0
O B:HOH2063 4.5 30.9 1.0
NBE B:ZVV501 4.5 30.1 1.0
O B:HOH2050 4.6 51.6 1.0
CAK B:ZVV501 4.7 37.6 1.0
CBB B:ZVV501 4.7 31.8 1.0
CAP B:ZVV501 4.7 32.8 1.0
ND2 B:ASN277 4.8 19.6 1.0
OAU B:ZVV501 4.9 30.7 1.0
CAJ B:ZVV501 4.9 36.5 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 00:13:49 2024

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