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

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

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

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1A), PDB code: 4bfs 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) 28.74 / 2.90
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 105.280, 105.280, 90.800, 90.00, 90.00, 120.00
R / Rfree (%) 19.7 / 24.5

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 4 in 4bfs

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Fluorine binding site 1 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1A)


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 (1A) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:0.0
occ:1.00
 FAE A:ZVS501 0.0 0.0 1.0
CBF A:ZVS501 1.3 95.2 1.0
FAG A:ZVS501 2.1 96.5 1.0
FAF A:ZVS501 2.2 100.0 1.0
CBA A:ZVS501 2.3 87.8 1.0
CAK A:ZVS501 2.6 81.0 1.0
O A:HOH2002 3.5 35.3 1.0
CAO A:ZVS501 3.5 67.5 1.0
CAZ A:ZVS501 3.6 79.3 1.0
CG1 A:VAL99 3.7 33.2 1.0
CAM A:ZVS501 3.8 74.5 1.0
CAI A:ZVS501 4.0 80.9 1.0
O A:HOH2003 4.3 42.2 1.0
CAW A:ZVS501 4.4 75.9 1.0
NE2 A:HIS179 4.4 52.7 1.0
CG2 A:VAL99 4.4 30.6 1.0
CB A:VAL99 4.7 31.7 1.0
OAC A:ZVS501 4.7 74.9 1.0
CAJ A:ZVS501 4.7 72.7 1.0
CAY A:ZVS501 4.7 66.3 1.0
CD2 A:HIS179 4.7 49.6 1.0
CAH A:ZVS501 4.9 77.1 1.0

Fluorine binding site 2 out of 4 in 4bfs

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


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 (1A) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:100.0
occ:1.00
 FAF A:ZVS501 0.0 100.0 1.0
CBF A:ZVS501 1.3 95.2 1.0
FAG A:ZVS501 2.2 96.5 1.0
FAE A:ZVS501 2.2 0.0 1.0
CBA A:ZVS501 2.4 87.8 1.0
CAZ A:ZVS501 3.2 79.3 1.0
OAC A:ZVS501 3.2 74.9 1.0
CAK A:ZVS501 3.3 81.0 1.0
CD2 A:HIS179 3.3 49.6 1.0
NE2 A:HIS179 3.5 52.7 1.0
CAW A:ZVS501 3.5 75.9 1.0
CAO A:ZVS501 3.8 67.5 1.0
OAU A:ZVS501 4.3 66.1 1.0
CAJ A:ZVS501 4.5 72.7 1.0
CAI A:ZVS501 4.5 80.9 1.0
NAT A:ZVS501 4.6 68.9 1.0
CG A:HIS179 4.6 48.0 1.0
CAY A:ZVS501 4.6 66.3 1.0
CE1 A:HIS179 4.7 48.2 1.0
CAM A:ZVS501 4.8 74.5 1.0
CAH A:ZVS501 5.0 77.1 1.0

Fluorine binding site 3 out of 4 in 4bfs

Go back to Fluorine Binding Sites List in 4bfs
Fluorine binding site 3 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1A)


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 (1A) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:96.5
occ:1.00
 FAG A:ZVS501 0.0 96.5 1.0
CBF A:ZVS501 1.3 95.2 1.0
FAE A:ZVS501 2.1 0.0 1.0
FAF A:ZVS501 2.2 100.0 1.0
CBA A:ZVS501 2.3 87.8 1.0
CAW A:ZVS501 2.9 75.9 1.0
CAZ A:ZVS501 2.9 79.3 1.0
OAC A:ZVS501 3.3 74.9 1.0
CAO A:ZVS501 3.4 67.5 1.0
NAT A:ZVS501 3.4 68.9 1.0
NAS A:ZVS501 3.5 70.4 1.0
CAK A:ZVS501 3.5 81.0 1.0
CBC A:ZVS501 3.8 71.1 1.0
NAR A:ZVS501 3.9 76.8 1.0
CG1 A:VAL99 3.9 33.2 1.0
CAY A:ZVS501 4.1 66.3 1.0
OAU A:ZVS501 4.1 66.1 1.0
CAM A:ZVS501 4.1 74.5 1.0
CBD A:ZVS501 4.3 69.1 1.0
CAJ A:ZVS501 4.3 72.7 1.0
NBE A:ZVS501 4.3 72.3 1.0
CBB A:ZVS501 4.3 76.3 1.0
CG2 A:VAL99 4.5 30.6 1.0
CAI A:ZVS501 4.7 80.9 1.0
CB A:VAL99 4.9 31.7 1.0
CAH A:ZVS501 5.0 77.1 1.0

Fluorine binding site 4 out of 4 in 4bfs

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


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 (1A) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:85.0
occ:1.00
 FAD A:ZVS501 0.0 85.0 1.0
CAX A:ZVS501 1.3 76.0 1.0
CAM A:ZVS501 2.3 74.5 1.0
CAL A:ZVS501 2.4 70.6 1.0
NE A:ARG238 2.8 58.8 1.0
CB A:ALA100 3.3 31.0 1.0
CZ A:ARG238 3.4 70.5 1.0
NH2 A:ARG238 3.5 75.0 1.0
CD A:ARG238 3.6 49.2 1.0
CAO A:ZVS501 3.6 67.5 1.0
CAN A:ZVS501 3.6 70.1 1.0
CD1 A:TYR235 3.7 40.0 1.0
CB A:ARG238 3.8 37.1 1.0
CG A:ARG238 3.8 42.0 1.0
CA A:ALA100 3.8 34.4 1.0
CA A:TYR235 4.0 40.0 1.0
CAY A:ZVS501 4.1 66.3 1.0
N A:ALA100 4.3 35.6 1.0
O A:TYR235 4.3 41.9 1.0
CE1 A:TYR235 4.4 40.5 1.0
CG1 A:VAL99 4.4 33.2 1.0
CG A:TYR235 4.5 40.3 1.0
CB A:TYR235 4.5 39.1 1.0
NH1 A:ARG238 4.6 66.1 1.0
CE A:MET242 4.7 49.4 1.0
C A:TYR235 4.7 40.1 1.0
O A:TRP234 4.8 42.6 1.0
N A:TYR235 4.8 41.8 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 00:12:51 2024

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