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Fluorine in PDB 4ztv: Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp

Enzymatic activity of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp

All present enzymatic activity of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp:
2.4.2.18;

Protein crystallography data

The structure of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp, PDB code: 4ztv was solved by G.L.Evans, J.Eom, E.N.Baker, J.S.Lott, Tb Structural Genomics Consortium(Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.24 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.651, 91.241, 119.248, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp (pdb code 4ztv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp, PDB code: 4ztv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4ztv

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Fluorine binding site 1 out of 6 in the Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:52.7
occ:1.00
 FAD A:TA7400 0.0 52.7 1.0
CAQ A:TA7400 1.3 48.4 1.0
FAF A:TA7400 2.2 55.0 1.0
FAE A:TA7400 2.2 50.1 1.0
CAN A:TA7400 2.3 46.6 1.0
OAC A:TA7400 2.9 54.5 1.0
O A:HOH648 3.1 45.8 1.0
CAK A:TA7400 3.4 43.2 1.0
CA A:GLY206 3.8 28.3 1.0
N A:GLY206 4.0 31.4 1.0
NH2 A:ARG193 4.1 39.1 0.5
CE2 A:TYR186 4.3 35.1 1.0
CE A:MET86 4.5 29.8 1.0
OH A:TYR186 4.6 26.9 1.0
CZ A:TYR186 4.6 29.4 1.0
CE1 A:HIS136 4.6 30.9 1.0
CAM A:TA7400 4.6 41.9 1.0
C A:LEU205 4.8 32.5 1.0
OAB A:TA7400 4.9 48.1 1.0
NH1 A:ARG193 4.9 35.2 0.5
CD2 A:TYR186 5.0 31.5 1.0
OG1 A:THR209 5.0 25.7 1.0

Fluorine binding site 2 out of 6 in 4ztv

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Fluorine binding site 2 out of 6 in the Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:50.1
occ:1.00
 FAE A:TA7400 0.0 50.1 1.0
CAQ A:TA7400 1.4 48.4 1.0
FAD A:TA7400 2.2 52.7 1.0
FAF A:TA7400 2.2 55.0 1.0
CAN A:TA7400 2.3 46.6 1.0
CAK A:TA7400 2.7 43.2 1.0
CE A:MET86 3.3 29.8 1.0
OAC A:TA7400 3.5 54.5 1.0
CE1 A:HIS136 3.7 30.9 1.0
CD2 A:HIS183 3.8 28.0 1.0
NE2 A:HIS136 3.9 32.9 1.0
CB A:ALA179 4.0 34.2 1.0
CAM A:TA7400 4.2 41.9 1.0
CE2 A:TYR186 4.2 35.1 1.0
CD2 A:TYR186 4.2 31.5 1.0
CG A:HIS183 4.3 29.9 1.0
OG1 A:THR209 4.4 25.7 1.0
NE2 A:HIS183 4.4 31.7 1.0
CB A:HIS183 4.7 26.5 1.0
CZ A:TYR186 4.7 29.4 1.0
CG A:TYR186 4.8 27.8 1.0
CA A:GLY206 4.9 28.3 1.0
SD A:MET86 4.9 30.6 1.0
OAB A:TA7400 4.9 48.1 1.0
ND1 A:HIS136 4.9 28.7 1.0
CAI A:TA7400 5.0 42.7 1.0

Fluorine binding site 3 out of 6 in 4ztv

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Fluorine binding site 3 out of 6 in the Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:55.0
occ:1.00
 FAF A:TA7400 0.0 55.0 1.0
CAQ A:TA7400 1.3 48.4 1.0
FAD A:TA7400 2.2 52.7 1.0
FAE A:TA7400 2.2 50.1 1.0
CAN A:TA7400 2.3 46.6 1.0
OAC A:TA7400 2.7 54.5 1.0
CE1 A:HIS136 3.0 30.9 1.0
NE2 A:HIS136 3.3 32.9 1.0
CAK A:TA7400 3.6 43.2 1.0
ND1 A:HIS136 3.8 28.7 1.0
CB A:ALA179 3.8 34.2 1.0
CA A:GLY206 3.9 28.3 1.0
CD2 A:HIS136 4.2 34.7 1.0
O A:HOH648 4.4 45.8 1.0
CG A:HIS136 4.4 29.5 1.0
CA A:GLY137 4.7 31.7 1.0
O A:HOH614 4.8 42.1 1.0
CAM A:TA7400 4.8 41.9 1.0
O A:GLY206 4.8 26.6 1.0
N A:GLY206 4.8 31.4 1.0
C A:GLY206 4.9 27.6 1.0
CD2 A:HIS183 4.9 28.0 1.0
OG1 A:THR209 4.9 25.7 1.0
N A:GLY137 5.0 29.1 1.0

Fluorine binding site 4 out of 6 in 4ztv

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Fluorine binding site 4 out of 6 in the Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F400

b:46.0
occ:1.00
 FAD B:TA7400 0.0 46.0 1.0
CAQ B:TA7400 1.3 45.5 1.0
FAF B:TA7400 2.1 55.1 1.0
FAE B:TA7400 2.2 49.2 1.0
CAN B:TA7400 2.3 42.4 1.0
CAK B:TA7400 2.7 36.6 1.0
CE1 B:HIS136 3.4 27.7 1.0
OAC B:TA7400 3.4 54.0 1.0
NE2 B:HIS136 3.6 30.1 1.0
CE B:MET86 3.6 30.8 1.0
CD2 B:HIS183 3.7 22.6 1.0
CB B:ALA179 3.8 25.1 1.0
CAM B:TA7400 4.1 42.3 1.0
OG1 B:THR209 4.3 28.8 1.0
CG B:HIS183 4.3 24.5 1.0
NE2 B:HIS183 4.4 25.5 1.0
ND1 B:HIS136 4.5 28.5 1.0
CB B:HIS183 4.6 21.2 1.0
CD2 B:TYR186 4.7 32.2 1.0
CA B:GLY206 4.7 29.8 1.0
CE2 B:TYR186 4.8 32.7 1.0
CD2 B:HIS136 4.8 29.0 1.0
OAB B:TA7400 4.9 42.1 1.0
CA B:ALA179 4.9 26.8 1.0
CAJ B:TA7400 4.9 36.0 1.0

Fluorine binding site 5 out of 6 in 4ztv

Go back to Fluorine Binding Sites List in 4ztv
Fluorine binding site 5 out of 6 in the Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F400

b:49.2
occ:1.00
 FAE B:TA7400 0.0 49.2 1.0
CAQ B:TA7400 1.4 45.5 1.0
FAD B:TA7400 2.2 46.0 1.0
FAF B:TA7400 2.2 55.1 1.0
CAN B:TA7400 2.4 42.4 1.0
OAC B:TA7400 2.7 54.0 1.0
CE1 B:HIS136 3.1 27.7 1.0
CA B:GLY206 3.5 29.8 1.0
NE2 B:HIS136 3.6 30.1 1.0
CAK B:TA7400 3.7 36.6 1.0
ND1 B:HIS136 3.7 28.5 1.0
O B:HOH607 4.0 43.4 1.0
CB B:ALA179 4.0 25.1 1.0
N B:GLY206 4.4 27.6 1.0
CD2 B:HIS136 4.4 29.0 1.0
CG B:HIS136 4.5 28.9 1.0
C B:GLY206 4.5 28.4 1.0
O B:GLY206 4.6 26.0 1.0
O B:HOH524 4.7 40.6 1.0
CAM B:TA7400 4.8 42.3 1.0
CA B:GLY137 4.8 31.3 1.0
OG1 B:THR209 4.8 28.8 1.0
O B:HIS136 5.0 31.2 1.0

Fluorine binding site 6 out of 6 in 4ztv

Go back to Fluorine Binding Sites List in 4ztv
Fluorine binding site 6 out of 6 in the Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Non-Anthranilate-Like Inhibitor (Tamu-A7) Complexed with Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis in Absence of Prpp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F400

b:55.1
occ:1.00
 FAF B:TA7400 0.0 55.1 1.0
CAQ B:TA7400 1.3 45.5 1.0
FAD B:TA7400 2.1 46.0 1.0
FAE B:TA7400 2.2 49.2 1.0
CAN B:TA7400 2.3 42.4 1.0
OAC B:TA7400 3.0 54.0 1.0
CAK B:TA7400 3.3 36.6 1.0
O B:HOH607 3.3 43.4 1.0
CA B:GLY206 3.6 29.8 1.0
N B:GLY206 3.7 27.6 1.0
NH1 B:ARG193 4.1 23.0 0.5
CE B:MET86 4.1 30.8 1.0
O B:HOH524 4.2 40.6 1.0
C B:LEU205 4.3 31.8 1.0
CE2 B:TYR186 4.3 32.7 1.0
CE1 B:HIS136 4.5 27.7 1.0
OG1 B:THR209 4.5 28.8 1.0
CZ B:TYR186 4.6 35.3 1.0
CB B:LEU205 4.6 29.1 1.0
CAM B:TA7400 4.7 42.3 1.0
OH B:TYR186 4.7 32.6 1.0
NH2 B:ARG193 4.7 31.7 0.5
O B:LEU205 4.7 25.9 1.0
CD2 B:TYR186 4.9 32.2 1.0
C B:GLY206 5.0 28.4 1.0

Reference:

G.L.Evans, E.M.M.Bulloch, J.Eom, A.Castell, F.L.Short, E.N.Baker, J.S.Lott. Bioactive Non-Anthranilate-Like Fragment-Like Inhibitor Provides Alternative Starting Point For Inhibitor Design Against Anthranilate Phosphoribosyl Transferase From Mycobacterium Tuberculosis. To Be Published.
Page generated: Sun Dec 13 12:17:26 2020

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