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Fluorine in PDB 3qsa: Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7)

Enzymatic activity of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7)

All present enzymatic activity of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7):
2.4.2.18;

Protein crystallography data

The structure of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7), PDB code: 3qsa was solved by A.Castell, F.L.Short, 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) 72.85 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.072, 91.459, 120.501, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25.7

Other elements in 3qsa:

The structure of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7) also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 3qsa

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Fluorine binding site 1 out of 6 in the Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:30.0
occ:1.00
 FAD A:TA7404 0.0 30.0 1.0
CAQ A:TA7404 1.3 30.3 1.0
FAE A:TA7404 2.1 33.4 1.0
FAF A:TA7404 2.2 31.4 1.0
CAN A:TA7404 2.3 28.7 1.0
CAK A:TA7404 2.7 24.9 1.0
CE A:MET86 3.0 11.9 1.0
ND1 A:HIS183 3.4 14.2 1.0
OAC A:TA7404 3.5 27.1 1.0
CG A:HIS183 3.8 12.9 1.0
CB A:ALA179 3.9 19.6 1.0
CD2 A:TYR186 4.0 12.8 1.0
CB A:HIS183 4.0 14.2 1.0
CE1 A:HIS183 4.1 11.4 1.0
CAM A:TA7404 4.2 24.4 1.0
CE2 A:TYR186 4.2 11.3 1.0
OG1 A:THR209 4.3 11.7 1.0
CE1 A:HIS136 4.4 13.7 1.0
CG A:TYR186 4.4 13.8 1.0
CA A:GLY206 4.5 15.0 1.0
CD2 A:HIS183 4.6 9.7 1.0
NE2 A:HIS136 4.7 15.0 1.0
SD A:MET86 4.7 14.7 1.0
NE2 A:HIS183 4.7 13.6 1.0
O A:ALA179 4.7 20.7 1.0
CZ A:TYR186 4.8 13.2 1.0
CA A:ALA179 4.8 19.7 1.0
OAB A:TA7404 4.9 26.9 1.0
C A:ALA179 4.9 20.1 1.0
CB A:TYR186 4.9 14.8 1.0
N A:GLY206 4.9 15.0 1.0
CD1 A:TYR186 5.0 12.4 1.0

Fluorine binding site 2 out of 6 in 3qsa

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Fluorine binding site 2 out of 6 in the Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:33.4
occ:1.00
 FAE A:TA7404 0.0 33.4 1.0
CAQ A:TA7404 1.3 30.3 1.0
FAD A:TA7404 2.1 30.0 1.0
FAF A:TA7404 2.2 31.4 1.0
CAN A:TA7404 2.3 28.7 1.0
OAC A:TA7404 3.0 27.1 1.0
CB A:ALA179 3.0 19.6 1.0
CAK A:TA7404 3.3 24.9 1.0
CA A:GLY206 3.4 15.0 1.0
CE1 A:HIS136 3.7 13.7 1.0
NE2 A:HIS136 4.1 15.0 1.0
ND2 A:ASN138 4.2 20.1 1.0
N A:GLY206 4.3 15.0 1.0
CA A:ALA179 4.4 19.7 1.0
C A:GLY206 4.5 15.1 1.0
ND1 A:HIS136 4.5 15.1 1.0
ND1 A:HIS183 4.6 14.2 1.0
CAM A:TA7404 4.6 24.4 1.0
O A:GLY206 4.7 15.6 1.0
O A:HOH593 4.7 19.1 1.0
CE A:MET86 4.8 11.9 1.0
OAB A:TA7404 4.8 26.9 1.0
OG1 A:THR209 4.8 11.7 1.0
CE1 A:HIS183 5.0 11.4 1.0

Fluorine binding site 3 out of 6 in 3qsa

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Fluorine binding site 3 out of 6 in the Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:31.4
occ:1.00
 FAF A:TA7404 0.0 31.4 1.0
CAQ A:TA7404 1.3 30.3 1.0
FAE A:TA7404 2.2 33.4 1.0
FAD A:TA7404 2.2 30.0 1.0
CAN A:TA7404 2.3 28.7 1.0
OAC A:TA7404 2.7 27.1 1.0
CA A:GLY206 3.3 15.0 1.0
O A:HOH593 3.3 19.1 1.0
N A:GLY206 3.4 15.0 1.0
CAK A:TA7404 3.6 24.9 1.0
O A:HOH592 3.7 25.4 1.0
CE A:MET86 3.7 11.9 1.0
CE2 A:TYR186 3.8 11.3 1.0
CZ A:TYR186 4.0 13.2 1.0
OH A:TYR186 4.2 12.4 1.0
C A:LEU205 4.3 15.2 1.0
CD2 A:TYR186 4.3 12.8 1.0
OG1 A:THR209 4.7 11.7 1.0
CB A:LEU205 4.7 14.4 1.0
C A:GLY206 4.7 15.1 1.0
CE1 A:TYR186 4.8 11.2 1.0
CAM A:TA7404 4.8 24.4 1.0
O A:LEU205 4.9 14.9 1.0
SD A:MET86 4.9 14.7 1.0
OAB A:TA7404 5.0 26.9 1.0

Fluorine binding site 4 out of 6 in 3qsa

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Fluorine binding site 4 out of 6 in the Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:26.6
occ:1.00
 FAD B:TA7404 0.0 26.6 1.0
CAQ B:TA7404 1.3 27.2 1.0
FAF B:TA7404 2.2 28.9 1.0
FAE B:TA7404 2.2 27.4 1.0
CAN B:TA7404 2.3 25.7 1.0
OAC B:TA7404 2.8 27.9 1.0
O B:HOH582 3.4 23.0 1.0
O B:HOH598 3.4 22.0 1.0
N B:GLY206 3.4 17.2 1.0
CA B:GLY206 3.5 17.3 1.0
CE2 B:TYR186 3.6 12.0 1.0
CAK B:TA7404 3.6 23.0 1.0
CE B:MET86 3.6 14.3 1.0
CZ B:TYR186 3.8 13.4 1.0
OH B:TYR186 4.1 14.6 1.0
CD2 B:TYR186 4.1 11.9 1.0
C B:LEU205 4.2 16.7 1.0
CE1 B:TYR186 4.5 11.3 1.0
CB B:LEU205 4.6 15.4 1.0
CAM B:TA7404 4.7 24.0 1.0
OG1 B:THR209 4.7 14.7 1.0
CG B:TYR186 4.8 13.5 1.0
SD B:MET86 4.8 17.5 1.0
O B:LEU205 4.9 16.3 1.0
OAB B:TA7404 4.9 22.9 1.0
CD1 B:TYR186 4.9 13.4 1.0
CA B:LEU205 4.9 16.0 1.0
C B:GLY206 4.9 17.5 1.0

Fluorine binding site 5 out of 6 in 3qsa

Go back to Fluorine Binding Sites List in 3qsa
Fluorine binding site 5 out of 6 in the Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:27.4
occ:1.00
 FAE B:TA7404 0.0 27.4 1.0
CAQ B:TA7404 1.3 27.2 1.0
FAF B:TA7404 2.2 28.9 1.0
FAD B:TA7404 2.2 26.6 1.0
CAN B:TA7404 2.3 25.7 1.0
CAK B:TA7404 2.7 23.0 1.0
CE B:MET86 3.0 14.3 1.0
ND1 B:HIS183 3.4 17.0 1.0
OAC B:TA7404 3.5 27.9 1.0
CG B:HIS183 3.6 17.4 1.0
CB B:HIS183 3.8 18.3 1.0
CD2 B:TYR186 3.9 11.9 1.0
CB B:ALA179 4.0 21.9 1.0
CE1 B:HIS183 4.0 15.1 1.0
CE2 B:TYR186 4.2 12.0 1.0
CAM B:TA7404 4.2 24.0 1.0
CG B:TYR186 4.3 13.5 1.0
CD2 B:HIS183 4.4 13.0 1.0
OG1 B:THR209 4.5 14.7 1.0
NE2 B:HIS183 4.5 17.5 1.0
CA B:GLY206 4.6 17.3 1.0
CE1 B:HIS136 4.7 14.5 1.0
O B:ALA179 4.7 23.1 1.0
CZ B:TYR186 4.7 13.4 1.0
CB B:TYR186 4.8 14.2 1.0
SD B:MET86 4.8 17.5 1.0
CA B:ALA179 4.8 22.1 1.0
CD1 B:TYR186 4.8 13.4 1.0
CAI B:TA7404 4.9 24.8 1.0
NE2 B:HIS136 4.9 13.7 1.0
OAB B:TA7404 4.9 22.9 1.0
C B:ALA179 4.9 21.7 1.0
N B:GLY206 5.0 17.2 1.0

Fluorine binding site 6 out of 6 in 3qsa

Go back to Fluorine Binding Sites List in 3qsa
Fluorine binding site 6 out of 6 in the Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Anthranilate Phosphoribosyltransferase (Trpd) From Mycobacterium Tuberculosis (Complex with Inhibitor Tamu-A7) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:28.9
occ:1.00
 FAF B:TA7404 0.0 28.9 1.0
CAQ B:TA7404 1.3 27.2 1.0
FAE B:TA7404 2.2 27.4 1.0
FAD B:TA7404 2.2 26.6 1.0
CAN B:TA7404 2.4 25.7 1.0
OAC B:TA7404 3.0 27.9 1.0
CA B:GLY206 3.1 17.3 1.0
CB B:ALA179 3.3 21.9 1.0
CAK B:TA7404 3.4 23.0 1.0
CE1 B:HIS136 3.8 14.5 1.0
N B:GLY206 4.0 17.2 1.0
NE2 B:HIS136 4.1 13.7 1.0
C B:GLY206 4.2 17.5 1.0
ND1 B:HIS183 4.5 17.0 1.0
ND2 B:ASN138 4.5 22.0 1.0
O B:GLY206 4.5 17.5 1.0
OG1 B:THR209 4.5 14.7 1.0
O B:HOH582 4.5 23.0 1.0
ND1 B:HIS136 4.6 16.6 1.0
CA B:ALA179 4.6 22.1 1.0
CE B:MET86 4.6 14.3 1.0
CE1 B:HIS183 4.7 15.1 1.0
CAM B:TA7404 4.7 24.0 1.0
C B:LEU205 4.9 16.7 1.0

Reference:

A.Castell, L.F.Short, G.Evans, E.M.Bulloch, T.Cookson, E.Parker, C.Lee, E.N.Baker, J.S.Lott. Inhibition of Mycobacterium Tuberculosis Anthranilate Phosphoribosyltransferase By Blocking of An Active Site Entrance Tunnel. To Be Published.
Page generated: Wed Jul 31 22:08:53 2024

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