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Fluorine in PDB 6pk2: Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis

Enzymatic activity of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis

All present enzymatic activity of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis:
6.4.1.3;

Protein crystallography data

The structure of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis, PDB code: 6pk2 was solved by M.C.M.Reddy, Z.Nian, T.C.B.Michele, J.C.Sacchettini, Tb Structuralgenomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.44 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 102.120, 149.797, 152.958, 90.00, 90.04, 90.00
R / Rfree (%) 17.3 / 22.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis (pdb code 6pk2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis, PDB code: 6pk2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 6pk2

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Fluorine binding site 1 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis


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 the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:42.5
occ:1.00
 F17 A:ORJ501 0.0 42.5 1.0
C16 A:ORJ501 1.4 40.1 1.0
C15 A:ORJ501 2.4 37.2 1.0
C18 A:ORJ501 2.4 36.7 1.0
CA B:GLY341 3.3 35.7 1.0
C14 A:ORJ501 3.6 39.3 1.0
CB B:ALA300 3.7 38.1 1.0
C19 A:ORJ501 3.7 32.6 1.0
CD1 B:LEU295 3.8 37.4 1.0
CD2 B:LEU344 3.8 32.3 1.0
C13 A:ORJ501 4.2 35.2 1.0
CB B:ALA370 4.2 38.2 1.0
C B:GLY341 4.3 34.5 1.0
CB B:LEU295 4.3 42.7 1.0
N B:GLY341 4.3 38.1 1.0
O B:GLY341 4.3 38.0 1.0
CG B:LEU295 4.4 43.4 1.0
CB B:LEU344 4.6 31.8 1.0
CD2 B:LEU295 4.6 37.5 1.0
CA B:ALA300 4.7 40.2 1.0
CG B:LEU344 4.7 34.6 1.0
O B:VAL337 4.9 41.7 1.0
CG2 B:VAL337 4.9 41.4 1.0
OH A:TYR141 4.9 49.9 1.0

Fluorine binding site 2 out of 8 in 6pk2

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Fluorine binding site 2 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis


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 the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:32.4
occ:1.00
 F17 B:ORJ501 0.0 32.4 1.0
C16 B:ORJ501 1.4 30.6 1.0
C15 B:ORJ501 2.4 33.5 1.0
C18 B:ORJ501 2.4 31.1 1.0
CA A:GLY341 3.3 27.9 1.0
CB A:ALA300 3.5 27.1 1.0
C14 B:ORJ501 3.7 34.5 1.0
C19 B:ORJ501 3.7 33.5 1.0
CD1 A:LEU295 3.9 34.8 1.0
CD2 A:LEU344 3.9 20.7 1.0
C13 B:ORJ501 4.2 29.1 1.0
CB A:LEU295 4.2 30.1 1.0
N A:GLY341 4.3 29.4 1.0
CD2 A:LEU295 4.4 32.0 1.0
C A:GLY341 4.4 32.2 1.0
CG A:LEU295 4.4 35.4 1.0
CB A:ALA370 4.4 29.9 1.0
O A:GLY341 4.4 32.1 1.0
CA A:ALA300 4.5 31.0 1.0
CB A:LEU344 4.6 26.3 1.0
CG2 A:VAL337 4.7 28.4 1.0
O A:VAL337 4.7 33.8 1.0
CG A:LEU344 4.8 25.9 1.0

Fluorine binding site 3 out of 8 in 6pk2

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Fluorine binding site 3 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis


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 the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:33.9
occ:1.00
 F17 C:ORJ501 0.0 33.9 1.0
C16 C:ORJ501 1.4 34.7 1.0
C15 C:ORJ501 2.4 34.8 1.0
C18 C:ORJ501 2.4 31.1 1.0
CA D:GLY341 3.3 30.9 1.0
CB D:ALA300 3.6 38.3 1.0
C14 C:ORJ501 3.7 39.1 1.0
C19 C:ORJ501 3.7 35.3 1.0
CD2 D:LEU344 3.8 26.3 1.0
CD1 D:LEU295 4.0 38.8 1.0
O D:GLY341 4.2 34.0 1.0
C13 C:ORJ501 4.2 35.1 1.0
C D:GLY341 4.2 33.1 1.0
CB D:ALA370 4.3 33.6 1.0
N D:GLY341 4.3 37.5 1.0
CB D:LEU344 4.4 33.4 1.0
CB D:LEU295 4.4 34.0 1.0
CD2 D:LEU295 4.4 38.2 1.0
CG D:LEU295 4.5 39.1 1.0
CA D:ALA300 4.6 37.9 1.0
CG D:LEU344 4.7 36.7 1.0
O D:VAL337 4.7 40.6 1.0
CG2 D:VAL337 4.8 36.4 1.0
O D:ARG340 4.9 36.9 1.0

Fluorine binding site 4 out of 8 in 6pk2

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Fluorine binding site 4 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis


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 the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:33.8
occ:1.00
 F17 D:ORJ501 0.0 33.8 1.0
C16 D:ORJ501 1.4 35.9 1.0
C15 D:ORJ501 2.4 36.0 1.0
C18 D:ORJ501 2.5 31.9 1.0
CA C:GLY341 3.3 32.6 1.0
C14 D:ORJ501 3.6 37.7 1.0
CB C:ALA300 3.7 35.1 1.0
C19 D:ORJ501 3.7 34.9 1.0
CD1 C:LEU295 3.9 34.4 1.0
CD2 C:LEU344 4.0 34.2 1.0
CB C:ALA370 4.2 30.8 1.0
C13 D:ORJ501 4.2 35.9 1.0
CB C:LEU295 4.2 37.1 1.0
N C:GLY341 4.3 35.8 1.0
C C:GLY341 4.3 34.0 1.0
O C:GLY341 4.4 37.0 1.0
CG C:LEU295 4.4 40.4 1.0
CD2 C:LEU295 4.4 40.0 1.0
CB C:LEU344 4.6 29.9 1.0
CA C:ALA300 4.7 37.4 1.0
O C:VAL337 4.7 41.8 1.0
CG2 C:VAL337 4.7 36.9 1.0
CG C:LEU344 4.8 34.1 1.0

Fluorine binding site 5 out of 8 in 6pk2

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Fluorine binding site 5 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis


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 the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F501

b:39.2
occ:1.00
 F17 E:ORJ501 0.0 39.2 1.0
C16 E:ORJ501 1.4 40.8 1.0
C15 E:ORJ501 2.4 38.7 1.0
C18 E:ORJ501 2.4 37.0 1.0
CA F:GLY341 3.3 33.2 1.0
CB F:ALA300 3.7 38.9 1.0
C14 E:ORJ501 3.7 37.0 1.0
C19 E:ORJ501 3.7 36.1 1.0
CD1 F:LEU295 3.7 41.1 1.0
CD2 F:LEU344 3.9 26.4 1.0
CB F:ALA370 4.2 34.9 1.0
C13 E:ORJ501 4.2 35.8 1.0
O F:GLY341 4.2 37.7 1.0
C F:GLY341 4.2 37.1 1.0
N F:GLY341 4.4 41.0 1.0
CB F:LEU295 4.4 42.2 1.0
CB F:LEU344 4.4 30.1 1.0
CG F:LEU295 4.5 43.3 1.0
CG F:LEU344 4.7 32.3 1.0
CA F:ALA300 4.8 40.1 1.0
O F:VAL337 4.8 44.8 1.0
OH E:TYR141 4.8 45.0 1.0
CD2 F:LEU295 4.8 40.8 1.0
CG2 F:VAL337 4.9 41.9 1.0

Fluorine binding site 6 out of 8 in 6pk2

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Fluorine binding site 6 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis


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 the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F501

b:31.5
occ:1.00
 F17 F:ORJ501 0.0 31.5 1.0
C16 F:ORJ501 1.4 28.4 1.0
C15 F:ORJ501 2.4 33.1 1.0
C18 F:ORJ501 2.4 29.2 1.0
CA E:GLY341 3.4 27.0 1.0
CB E:ALA300 3.5 25.2 1.0
CD1 E:LEU295 3.5 31.0 1.0
C14 F:ORJ501 3.7 30.2 1.0
C19 F:ORJ501 3.7 31.9 1.0
CD2 E:LEU344 3.9 20.3 1.0
CB E:LEU295 4.2 30.4 1.0
C13 F:ORJ501 4.2 30.1 1.0
CB E:ALA370 4.3 28.0 1.0
CG E:LEU295 4.3 33.3 1.0
N E:GLY341 4.4 28.2 1.0
C E:GLY341 4.4 30.9 1.0
O E:GLY341 4.4 30.6 1.0
CD2 E:LEU295 4.5 33.8 1.0
CA E:ALA300 4.5 30.6 1.0
CB E:LEU344 4.6 27.5 1.0
CG2 E:VAL337 4.7 32.5 1.0
O E:VAL337 4.8 36.5 1.0
CG E:LEU344 4.8 25.5 1.0

Fluorine binding site 7 out of 8 in 6pk2

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Fluorine binding site 7 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis


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 the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F501

b:36.4
occ:1.00
 F17 G:ORJ501 0.0 36.4 1.0
C16 G:ORJ501 1.4 33.2 1.0
C15 G:ORJ501 2.4 37.4 1.0
C18 G:ORJ501 2.4 31.2 1.0
CA G:GLY341 3.3 31.1 1.0
C14 G:ORJ501 3.6 36.7 1.0
C19 G:ORJ501 3.7 36.1 1.0
CB G:ALA300 3.7 35.4 1.0
CD1 G:LEU295 3.9 37.3 1.0
CD2 G:LEU344 3.9 32.6 1.0
C13 G:ORJ501 4.2 36.0 1.0
CB G:ALA370 4.2 29.6 1.0
CB G:LEU295 4.2 34.5 1.0
N G:GLY341 4.3 35.3 1.0
C G:GLY341 4.3 33.5 1.0
O G:GLY341 4.3 36.1 1.0
CG G:LEU295 4.3 39.5 1.0
CD2 G:LEU295 4.4 39.5 1.0
CB G:LEU344 4.6 31.8 1.0
CG2 G:VAL337 4.7 37.7 1.0
CA G:ALA300 4.7 35.9 1.0
O G:VAL337 4.7 42.8 1.0
CG G:LEU344 4.8 33.5 1.0

Fluorine binding site 8 out of 8 in 6pk2

Go back to Fluorine Binding Sites List in 6pk2
Fluorine binding site 8 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis


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 the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Quizalofop-P Derivative From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F502

b:36.1
occ:1.00
 F17 G:ORJ502 0.0 36.1 1.0
C16 G:ORJ502 1.4 36.5 1.0
C15 G:ORJ502 2.4 33.8 1.0
C18 G:ORJ502 2.4 31.7 1.0
CA H:GLY341 3.3 31.2 1.0
CB H:ALA300 3.6 39.0 1.0
CD1 H:LEU295 3.7 36.2 1.0
C14 G:ORJ502 3.7 38.0 1.0
C19 G:ORJ502 3.7 36.0 1.0
CD2 H:LEU344 3.8 28.3 1.0
O H:GLY341 4.1 34.8 1.0
C13 G:ORJ502 4.2 38.0 1.0
C H:GLY341 4.2 33.7 1.0
CB H:ALA370 4.2 34.2 1.0
CB H:LEU295 4.3 35.8 1.0
N H:GLY341 4.3 35.5 1.0
CG H:LEU295 4.4 33.9 1.0
CB H:LEU344 4.4 32.9 1.0
CD2 H:LEU295 4.5 35.0 1.0
CA H:ALA300 4.5 36.8 1.0
CG H:LEU344 4.7 36.1 1.0
O H:VAL337 4.7 39.6 1.0
CG2 H:VAL337 4.9 35.0 1.0

Reference:

M.C.M.Reddy, Z.Nian, J.C.Sacchettini. Elucidating the Inhibition and Specificity of Binding of Herbicidal Aryloxyphenoxypropionates Derivatives to Mycobacterium Tuberculosis Carboxyltransferase Domain of Acetyl-Coenzyme A(ACCD6). To Be Published.
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