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Fluorine in PDB 5du8: Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A

Enzymatic activity of Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A

All present enzymatic activity of Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A:
4.2.1.17;

Protein crystallography data

The structure of Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A, PDB code: 5du8 was solved by J.A.G.Cox, G.S.Besra, K.Futterer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 96.07 / 2.23
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.390, 115.980, 171.490, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 25.4

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A (pdb code 5du8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A, PDB code: 5du8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 5du8

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Fluorine binding site 1 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


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 M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:35.8
occ:1.00
 F58 A:5FK301 0.0 35.8 1.0
C13 A:5FK301 1.3 36.4 1.0
F56 A:5FK301 2.1 39.0 1.0
F57 A:5FK301 2.1 36.2 1.0
C3 A:5FK301 2.3 36.2 1.0
N19 A:5FK301 2.7 38.0 1.0
N4 A:5FK301 2.9 35.6 1.0
OE1 A:GLN103 3.3 32.1 1.0
CD2 A:LEU75 3.3 42.5 1.0
O A:HOH418 3.7 36.0 1.0
C2 A:5FK301 3.7 35.4 1.0
CD A:GLN103 3.8 31.1 1.0
CG A:LEU75 3.9 42.2 1.0
NE2 A:GLN103 3.9 31.5 1.0
C18 A:5FK301 4.0 35.9 1.0
C5 A:5FK301 4.1 36.2 1.0
O A:HOH424 4.5 30.2 1.0
OD1 A:ASP131 4.6 34.1 1.0
CB A:LEU75 4.7 42.2 1.0
C17 A:5FK301 4.7 37.1 1.0
C1 A:5FK301 4.9 35.8 1.0

Fluorine binding site 2 out of 12 in 5du8

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Fluorine binding site 2 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


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 M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:36.2
occ:1.00
 F57 A:5FK301 0.0 36.2 1.0
C13 A:5FK301 1.3 36.4 1.0
F58 A:5FK301 2.1 35.8 1.0
F56 A:5FK301 2.2 39.0 1.0
C3 A:5FK301 2.3 36.2 1.0
C2 A:5FK301 2.8 35.4 1.0
NE2 A:HIS79 2.9 31.8 1.0
CD2 A:HIS79 3.0 32.3 1.0
O A:HOH424 3.2 30.2 1.0
OE1 A:GLN103 3.4 32.1 1.0
CG A:LEU75 3.5 42.2 1.0
N4 A:5FK301 3.6 35.6 1.0
CD2 A:LEU75 3.6 42.5 1.0
CE1 A:HIS79 3.8 30.1 1.0
CD A:GLN103 3.9 31.1 1.0
CG A:HIS79 4.0 31.5 1.0
N19 A:5FK301 4.1 38.0 1.0
CD1 A:LEU75 4.3 42.0 1.0
C1 A:5FK301 4.4 35.8 1.0
ND1 A:HIS79 4.4 29.8 1.0
CB A:GLN103 4.4 28.8 1.0
O A:LEU75 4.4 38.6 1.0
NE2 A:GLN103 4.5 31.5 1.0
CB A:LEU75 4.5 42.2 1.0
CG A:GLN103 4.6 29.4 1.0
C5 A:5FK301 4.7 36.2 1.0
C A:LEU75 4.7 40.6 1.0

Fluorine binding site 3 out of 12 in 5du8

Go back to Fluorine Binding Sites List in 5du8
Fluorine binding site 3 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


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 M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:39.0
occ:1.00
 F56 A:5FK301 0.0 39.0 1.0
C13 A:5FK301 1.3 36.4 1.0
F58 A:5FK301 2.1 35.8 1.0
F57 A:5FK301 2.2 36.2 1.0
C3 A:5FK301 2.3 36.2 1.0
N4 A:5FK301 2.7 35.6 1.0
C2 A:5FK301 3.0 35.4 1.0
N19 A:5FK301 3.0 38.0 1.0
CG A:LEU75 3.4 42.2 1.0
CG1 A:ILE76 3.6 39.5 1.0
C5 A:5FK301 3.6 36.2 1.0
N A:ILE76 3.6 40.6 1.0
CD2 A:LEU75 3.6 42.5 1.0
CB A:LEU75 3.7 42.2 1.0
C A:LEU75 3.8 40.6 1.0
CA A:ILE76 3.9 39.6 1.0
O A:LEU75 4.0 38.6 1.0
C18 A:5FK301 4.0 35.9 1.0
O A:PRO72 4.2 48.0 1.0
C1 A:5FK301 4.2 35.8 1.0
N6 A:5FK301 4.2 35.4 1.0
CD2 A:HIS79 4.2 32.3 1.0
CA A:LEU75 4.4 42.1 1.0
C17 A:5FK301 4.4 37.1 1.0
CB A:ILE76 4.4 40.5 1.0
CD1 A:ILE76 4.6 40.1 1.0
NE2 A:HIS79 4.7 31.8 1.0
CD1 A:LEU75 4.7 42.0 1.0
O A:HOH424 5.0 30.2 1.0
CG A:HIS79 5.0 31.5 1.0

Fluorine binding site 4 out of 12 in 5du8

Go back to Fluorine Binding Sites List in 5du8
Fluorine binding site 4 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


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 M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:54.2
occ:1.00
 F30 A:5FK301 0.0 54.2 1.0
C27 A:5FK301 1.3 57.1 1.0
C26 A:5FK301 2.4 57.6 1.0
C28 A:5FK301 2.4 55.3 1.0
CB A:PHE216 3.2 36.6 1.0
CG A:PHE216 3.2 35.8 1.0
CA A:LYS213 3.3 44.6 1.0
N29 A:5FK301 3.6 55.9 1.0
CD1 A:PHE216 3.6 34.0 1.0
C25 A:5FK301 3.6 58.0 1.0
CD2 A:PHE216 3.6 37.2 1.0
CB A:LYS213 3.7 47.3 1.0
CB A:ALA208 4.0 38.6 1.0
N A:LYS213 4.0 41.2 1.0
C24 A:5FK301 4.1 55.3 1.0
O A:HOH407 4.1 29.6 1.0
O A:HIS212 4.2 38.0 1.0
CG A:LYS213 4.2 52.1 1.0
O A:LYS213 4.2 46.3 1.0
C A:LYS213 4.3 45.6 1.0
CE1 A:PHE216 4.3 34.2 1.0
O A:HOH425 4.4 44.1 1.0
CE2 A:PHE216 4.4 37.4 1.0
C A:HIS212 4.4 38.6 1.0
CA A:PHE216 4.7 37.7 1.0
CZ A:PHE216 4.7 35.5 1.0
OD1 A:ASP217 4.9 47.1 1.0
CD A:LYS213 5.0 54.8 1.0

Fluorine binding site 5 out of 12 in 5du8

Go back to Fluorine Binding Sites List in 5du8
Fluorine binding site 5 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


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 M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:36.5
occ:1.00
 F58 B:5FK301 0.0 36.5 1.0
C13 B:5FK301 1.3 35.7 1.0
F57 B:5FK301 2.2 35.2 1.0
F56 B:5FK301 2.2 33.2 1.0
C3 B:5FK301 2.3 34.3 1.0
NE2 B:HIS79 2.8 31.0 1.0
C2 B:5FK301 2.9 32.2 1.0
OE1 B:GLN103 3.1 29.3 1.0
O B:HOH437 3.2 27.4 1.0
CD2 B:HIS79 3.2 32.5 1.0
CD B:GLN103 3.4 28.7 1.0
CE1 B:HIS79 3.5 30.1 1.0
N4 B:5FK301 3.6 34.3 1.0
NE2 B:GLN103 3.9 28.1 1.0
CB B:GLN103 3.9 27.0 1.0
CG B:HIS79 4.0 32.3 1.0
CG B:LEU75 4.1 39.8 1.0
CG B:GLN103 4.1 26.4 1.0
ND1 B:HIS79 4.1 30.7 1.0
N19 B:5FK301 4.2 35.2 1.0
CD2 B:LEU75 4.2 39.8 1.0
C1 B:5FK301 4.4 33.7 1.0
O B:HOH433 4.7 32.2 1.0
C5 B:5FK301 4.7 34.0 1.0
CD1 B:LEU75 4.8 39.5 1.0
OD1 B:ASP131 4.9 32.2 1.0

Fluorine binding site 6 out of 12 in 5du8

Go back to Fluorine Binding Sites List in 5du8
Fluorine binding site 6 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


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 M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:35.2
occ:1.00
 F57 B:5FK301 0.0 35.2 1.0
C13 B:5FK301 1.3 35.7 1.0
F58 B:5FK301 2.2 36.5 1.0
F56 B:5FK301 2.2 33.2 1.0
C3 B:5FK301 2.3 34.3 1.0
N4 B:5FK301 2.8 34.3 1.0
C2 B:5FK301 2.9 32.2 1.0
N19 B:5FK301 3.2 35.2 1.0
CG B:LEU75 3.3 39.8 1.0
CD2 B:LEU75 3.7 39.8 1.0
C5 B:5FK301 3.8 34.0 1.0
CD2 B:HIS79 3.8 32.5 1.0
CB B:LEU75 3.8 41.0 1.0
N B:ILE76 3.8 40.9 1.0
C B:LEU75 3.9 40.6 1.0
CG1 B:ILE76 3.9 40.0 1.0
O B:LEU75 4.0 39.1 1.0
CA B:ILE76 4.1 40.3 1.0
NE2 B:HIS79 4.1 31.0 1.0
C1 B:5FK301 4.2 33.7 1.0
C18 B:5FK301 4.3 34.0 1.0
N6 B:5FK301 4.4 33.8 1.0
CA B:LEU75 4.5 42.3 1.0
CD1 B:LEU75 4.5 39.5 1.0
C17 B:5FK301 4.6 35.9 1.0
CG B:HIS79 4.6 32.3 1.0
O B:HOH437 4.6 27.4 1.0
CB B:ILE76 4.7 41.2 1.0
OE1 B:GLN103 4.7 29.3 1.0
O B:PRO72 4.8 55.6 1.0
O B:HOH433 4.9 32.2 1.0

Fluorine binding site 7 out of 12 in 5du8

Go back to Fluorine Binding Sites List in 5du8
Fluorine binding site 7 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


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 M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:33.2
occ:1.00
 F56 B:5FK301 0.0 33.2 1.0
C13 B:5FK301 1.3 35.7 1.0
F57 B:5FK301 2.2 35.2 1.0
F58 B:5FK301 2.2 36.5 1.0
C3 B:5FK301 2.3 34.3 1.0
N19 B:5FK301 2.5 35.2 1.0
N4 B:5FK301 2.8 34.3 1.0
O B:HOH433 2.9 32.2 1.0
OE1 B:GLN103 3.2 29.3 1.0
NE2 B:GLN103 3.4 28.1 1.0
CD B:GLN103 3.5 28.7 1.0
C2 B:5FK301 3.7 32.2 1.0
C18 B:5FK301 3.9 34.0 1.0
CD2 B:LEU75 3.9 39.8 1.0
C5 B:5FK301 4.0 34.0 1.0
OD1 B:ASP131 4.2 32.2 1.0
CG B:LEU75 4.3 39.8 1.0
O B:HOH437 4.5 27.4 1.0
C17 B:5FK301 4.7 35.9 1.0
C1 B:5FK301 4.8 33.7 1.0
CG B:GLN103 4.8 26.4 1.0
CG B:ASP131 4.9 31.9 1.0
N6 B:5FK301 4.9 33.8 1.0
NE2 B:HIS79 5.0 31.0 1.0

Fluorine binding site 8 out of 12 in 5du8

Go back to Fluorine Binding Sites List in 5du8
Fluorine binding site 8 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


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 M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:48.3
occ:1.00
 F30 B:5FK301 0.0 48.3 1.0
C27 B:5FK301 1.3 44.3 1.0
C26 B:5FK301 2.4 44.0 1.0
C28 B:5FK301 2.4 41.1 1.0
CB B:PHE216 3.2 33.7 1.0
CG B:PHE216 3.3 33.7 1.0
CB B:ALA208 3.4 35.3 1.0
CA B:LYS213 3.4 35.2 1.0
N29 B:5FK301 3.6 43.1 1.0
C25 B:5FK301 3.6 44.3 1.0
CD1 B:PHE216 3.7 33.2 1.0
CD2 B:PHE216 3.8 35.2 1.0
O B:HIS212 3.8 31.0 1.0
N B:LYS213 3.9 33.3 1.0
CB B:LYS213 4.0 37.1 1.0
C B:HIS212 4.0 31.6 1.0
C24 B:5FK301 4.1 43.3 1.0
CG B:LYS213 4.4 39.4 1.0
CE1 B:PHE216 4.5 33.3 1.0
C B:LYS213 4.5 35.7 1.0
CE2 B:PHE216 4.5 35.2 1.0
O B:LYS213 4.5 35.5 1.0
CA B:PHE216 4.7 32.9 1.0
CZ B:PHE216 4.8 33.9 1.0
CB B:HIS212 4.9 30.6 1.0
NE2 A:HIS194 4.9 28.3 1.0
CA B:ALA208 4.9 35.3 1.0
CD B:LYS213 5.0 42.1 1.0

Fluorine binding site 9 out of 12 in 5du8

Go back to Fluorine Binding Sites List in 5du8
Fluorine binding site 9 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:34.2
occ:1.00
 F58 C:5FK301 0.0 34.2 1.0
C13 C:5FK301 1.3 35.8 1.0
F56 C:5FK301 2.2 37.0 1.0
F57 C:5FK301 2.2 36.0 1.0
C3 C:5FK301 2.4 32.8 1.0
NE2 C:HIS79 2.9 40.0 1.0
C2 C:5FK301 2.9 30.2 1.0
CD2 C:HIS79 3.1 39.9 1.0
OE1 C:GLN103 3.3 38.1 1.0
O C:HOH417 3.3 29.8 1.0
CD C:GLN103 3.5 36.9 1.0
CE1 C:HIS79 3.5 38.9 1.0
CD2 C:LEU75 3.6 42.8 1.0
N4 C:5FK301 3.7 32.2 1.0
CG C:LEU75 3.7 42.3 1.0
CG C:HIS79 3.8 39.5 1.0
NE2 C:GLN103 3.8 37.1 1.0
ND1 C:HIS79 4.0 38.6 1.0
CB C:GLN103 4.1 34.1 1.0
CG C:GLN103 4.2 35.0 1.0
N19 C:5FK301 4.3 33.0 1.0
C1 C:5FK301 4.4 28.5 1.0
CD1 C:LEU75 4.5 41.5 1.0
O C:LEU75 4.6 40.3 1.0
C5 C:5FK301 4.8 31.1 1.0
CB C:LEU75 4.8 43.1 1.0
CB C:HIS79 4.8 39.6 1.0
O C:HOH424 4.9 27.8 1.0
C C:LEU75 4.9 42.3 1.0

Fluorine binding site 10 out of 12 in 5du8

Go back to Fluorine Binding Sites List in 5du8
Fluorine binding site 10 out of 12 in the Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of M. Tuberculosis ECHA6 Bound to GSK572A within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:36.0
occ:1.00
 F57 C:5FK301 0.0 36.0 1.0
C13 C:5FK301 1.3 35.8 1.0
F56 C:5FK301 2.1 37.0 1.0
F58 C:5FK301 2.2 34.2 1.0
C3 C:5FK301 2.4 32.8 1.0
N4 C:5FK301 2.8 32.2 1.0
C2 C:5FK301 3.1 30.2 1.0
N19 C:5FK301 3.1 33.0 1.0
CG C:LEU75 3.3 42.3 1.0
CD2 C:LEU75 3.4 42.8 1.0
N C:ILE76 3.7 43.3 1.0
CB C:LEU75 3.7 43.1 1.0
C5 C:5FK301 3.7 31.1 1.0
C C:LEU75 3.7 42.3 1.0
CG1 C:ILE76 3.8 44.6 1.0
O C:LEU75 3.9 40.3 1.0
CA C:ILE76 4.0 43.0 1.0
CD2 C:HIS79 4.1 39.9 1.0
C18 C:5FK301 4.2 32.5 1.0
C1 C:5FK301 4.3 28.5 1.0
N6 C:5FK301 4.3 29.9 1.0
CA C:LEU75 4.4 43.3 1.0
O C:PRO72 4.5 43.5 1.0
C17 C:5FK301 4.5 33.2 1.0
NE2 C:HIS79 4.5 40.0 1.0
CB C:ILE76 4.6 44.8 1.0
CG C:HIS79 4.7 39.5 1.0
CD1 C:LEU75 4.7 41.5 1.0
OE1 C:GLN103 4.8 38.1 1.0
O C:HOH424 4.9 27.8 1.0
CD1 C:ILE76 4.9 45.9 1.0
O C:HOH417 5.0 29.8 1.0

Reference:

J.A.Cox, K.A.Abrahams, C.Alemparte, S.Ghidelli-Disse, J.Rullas, I.Angulo-Barturen, A.Singh, S.S.Gurcha, V.Nataraj, S.Bethell, M.J.Remuinan, L.Encinas, P.J.Jervis, N.C.Cammack, A.Bhatt, U.Kruse, M.Bantscheff, K.Futterer, D.Barros, L.Ballell, G.Drewes, G.S.Besra. Thpp Target Assignment Reveals ECHA6 As An Essential Fatty Acid Shuttle in Mycobacteria. Nat Microbiol V. 1 15006 2016.
ISSN: ESSN 2058-5276
PubMed: 27571973
DOI: 10.1038/NMICROBIOL.2015.6
Page generated: Thu Aug 1 08:53:36 2024

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