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Chlorine in PDB 6tzv: Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis

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

All present enzymatic activity of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone 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 Phenyl-Cyclodiaone From Mycobacterium Tuberculosis, PDB code: 6tzv was solved by M.C.M.Reddy, N.Zhou, J.Sacchettini, Tb Structural Genomics Consortium(Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.76 / 2.39
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 102.345, 153.069, 150.184, 90.00, 90.08, 90.00
R / Rfree (%) 16.6 / 20.5

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 8 in 6tzv

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Chlorine binding site 1 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:50.6
occ:1.00
CL22 A:PKP501 0.0 50.6 1.0
C21 A:PKP501 1.8 38.0 1.0
C20 A:PKP501 2.7 33.8 1.0
C23 A:PKP501 2.8 35.7 1.0
CA B:GLY341 3.4 36.9 1.0
CB B:ALA300 3.5 36.1 1.0
CD1 B:LEU295 3.8 42.1 1.0
CD2 B:LEU344 3.8 34.0 1.0
C19 A:PKP501 4.0 39.9 1.0
C24 A:PKP501 4.0 38.5 1.0
CB B:ALA370 4.2 35.2 1.0
CB B:LEU295 4.2 45.8 1.0
O B:GLY341 4.2 41.2 1.0
C B:GLY341 4.3 38.8 1.0
CB B:LEU344 4.3 33.3 1.0
CD2 B:LEU295 4.3 43.3 1.0
CG B:LEU295 4.3 44.9 1.0
N B:GLY341 4.3 44.0 1.0
C18 A:PKP501 4.5 38.8 1.0
CA B:ALA300 4.6 38.0 1.0
CG B:LEU344 4.6 35.4 1.0
CG2 B:VAL337 4.8 45.5 1.0
O B:VAL337 4.9 46.1 1.0

Chlorine binding site 2 out of 8 in 6tzv

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Chlorine binding site 2 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:43.5
occ:1.00
CL22 B:PKP501 0.0 43.5 1.0
C21 B:PKP501 1.7 30.2 1.0
C20 B:PKP501 2.7 28.8 1.0
C23 B:PKP501 2.7 27.6 1.0
CB A:ALA300 3.5 27.9 1.0
CA A:GLY341 3.5 28.3 1.0
CD1 A:LEU295 3.6 28.1 1.0
CD2 A:LEU344 3.9 21.3 1.0
C19 B:PKP501 4.0 32.2 1.0
CB A:LEU295 4.0 27.9 1.0
C24 B:PKP501 4.0 28.5 1.0
CD2 A:LEU295 4.1 29.6 1.0
CG A:LEU295 4.1 34.1 1.0
CA A:ALA300 4.4 30.5 1.0
CB A:ALA370 4.4 25.4 1.0
N A:GLY341 4.4 26.6 1.0
C18 B:PKP501 4.5 31.4 1.0
C A:GLY341 4.5 31.4 1.0
O A:GLY341 4.5 30.4 1.0
CB A:LEU344 4.7 28.0 1.0
CG2 A:VAL337 4.8 30.2 1.0
CG A:LEU344 4.9 26.3 1.0
O A:VAL337 4.9 31.9 1.0
O A:ASN296 5.0 28.7 1.0

Chlorine binding site 3 out of 8 in 6tzv

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Chlorine binding site 3 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:42.5
occ:1.00
CL22 C:PKP501 0.0 42.5 1.0
C21 C:PKP501 1.7 37.1 1.0
C20 C:PKP501 2.7 37.5 1.0
C23 C:PKP501 2.7 31.0 1.0
CB D:ALA300 3.5 33.6 1.0
CA D:GLY341 3.5 34.5 1.0
CD2 D:LEU344 3.8 32.3 1.0
CD1 D:LEU295 3.8 35.7 1.0
C19 C:PKP501 3.9 39.7 1.0
C24 C:PKP501 4.0 36.4 1.0
CB D:LEU295 4.2 36.0 1.0
CB D:ALA370 4.3 33.8 1.0
O D:GLY341 4.3 34.0 1.0
CB D:LEU344 4.4 27.3 1.0
CG D:LEU295 4.4 36.4 1.0
C D:GLY341 4.4 35.8 1.0
CD2 D:LEU295 4.4 33.3 1.0
C18 C:PKP501 4.4 38.9 1.0
N D:GLY341 4.5 32.4 1.0
CA D:ALA300 4.5 38.1 1.0
CG D:LEU344 4.7 32.1 1.0
CG2 D:VAL337 4.8 36.9 1.0
O D:VAL337 4.9 43.0 1.0

Chlorine binding site 4 out of 8 in 6tzv

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Chlorine binding site 4 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:51.3
occ:1.00
CL22 D:PKP501 0.0 51.3 1.0
C21 D:PKP501 1.7 33.5 1.0
C20 D:PKP501 2.7 36.6 1.0
C23 D:PKP501 2.7 32.7 1.0
CB C:ALA300 3.5 34.9 1.0
CA C:GLY341 3.5 34.8 1.0
CD1 C:LEU295 3.8 37.6 1.0
CD2 C:LEU344 3.8 29.3 1.0
C19 D:PKP501 4.0 39.3 1.0
C24 D:PKP501 4.0 32.5 1.0
CD2 C:LEU295 4.1 32.9 1.0
CB C:LEU295 4.2 33.0 1.0
CG C:LEU295 4.2 35.2 1.0
CB C:ALA370 4.2 30.0 1.0
O C:GLY341 4.3 34.6 1.0
CB C:LEU344 4.4 30.6 1.0
CA C:ALA300 4.4 34.5 1.0
C C:GLY341 4.4 36.4 1.0
C18 D:PKP501 4.5 34.3 1.0
N C:GLY341 4.5 36.9 1.0
CG C:LEU344 4.6 32.0 1.0

Chlorine binding site 5 out of 8 in 6tzv

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Chlorine binding site 5 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl501

b:51.3
occ:1.00
CL22 E:PKP501 0.0 51.3 1.0
C21 E:PKP501 1.8 37.3 1.0
C20 E:PKP501 2.7 37.6 1.0
C23 E:PKP501 2.7 33.9 1.0
CA F:GLY341 3.4 34.2 1.0
CB F:ALA300 3.5 33.8 1.0
CD1 F:LEU295 3.6 46.8 1.0
CD2 F:LEU344 3.8 34.9 1.0
C19 E:PKP501 4.0 40.5 1.0
C24 E:PKP501 4.0 37.9 1.0
CB F:ALA370 4.2 40.6 1.0
O F:GLY341 4.2 39.0 1.0
C F:GLY341 4.2 37.8 1.0
CB F:LEU295 4.3 43.0 1.0
CB F:LEU344 4.3 33.2 1.0
CG F:LEU295 4.3 47.5 1.0
N F:GLY341 4.4 38.5 1.0
C18 E:PKP501 4.5 39.0 1.0
CD2 F:LEU295 4.5 49.3 1.0
CA F:ALA300 4.5 36.3 1.0
CG F:LEU344 4.6 36.4 1.0
CG2 F:VAL337 5.0 47.4 1.0
O F:VAL337 5.0 44.1 1.0

Chlorine binding site 6 out of 8 in 6tzv

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Chlorine binding site 6 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl501

b:40.1
occ:1.00
CL22 F:PKP501 0.0 40.1 1.0
C21 F:PKP501 1.8 30.1 1.0
C20 F:PKP501 2.7 31.4 1.0
C23 F:PKP501 2.8 28.1 1.0
CB E:ALA300 3.5 26.8 1.0
CA E:GLY341 3.5 29.1 1.0
CD1 E:LEU295 3.6 27.3 1.0
CD2 E:LEU344 3.9 19.7 1.0
C19 F:PKP501 4.0 31.5 1.0
CB E:LEU295 4.0 27.2 1.0
C24 F:PKP501 4.0 28.8 1.0
CG E:LEU295 4.1 34.0 1.0
CD2 E:LEU295 4.1 31.9 1.0
CA E:ALA300 4.4 30.0 1.0
CB E:ALA370 4.4 24.3 1.0
N E:GLY341 4.5 26.9 1.0
C18 F:PKP501 4.5 29.9 1.0
C E:GLY341 4.6 31.6 1.0
O E:GLY341 4.6 31.2 1.0
CB E:LEU344 4.7 25.4 1.0
CG2 E:VAL337 4.8 28.2 1.0
CG E:LEU344 4.9 28.0 1.0
O E:VAL337 5.0 33.8 1.0
O E:ASN296 5.0 28.4 1.0

Chlorine binding site 7 out of 8 in 6tzv

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Chlorine binding site 7 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl501

b:41.6
occ:1.00
CL22 G:PKP501 0.0 41.6 1.0
C21 G:PKP501 1.7 36.0 1.0
C20 G:PKP501 2.7 35.9 1.0
C23 G:PKP501 2.7 30.9 1.0
CA H:GLY341 3.5 35.4 1.0
CB H:ALA300 3.5 36.0 1.0
CD1 H:LEU295 3.8 35.4 1.0
CD2 H:LEU344 3.8 31.0 1.0
C19 G:PKP501 4.0 39.0 1.0
C24 G:PKP501 4.0 36.2 1.0
CD2 H:LEU295 4.2 35.6 1.0
CB H:ALA370 4.2 33.4 1.0
CB H:LEU295 4.2 37.8 1.0
CG H:LEU295 4.3 38.0 1.0
O H:GLY341 4.3 34.0 1.0
CB H:LEU344 4.3 28.7 1.0
C H:GLY341 4.4 35.2 1.0
N H:GLY341 4.5 35.9 1.0
C18 G:PKP501 4.5 39.4 1.0
CA H:ALA300 4.5 39.1 1.0
CG H:LEU344 4.6 32.1 1.0
CG2 H:VAL337 4.9 41.3 1.0
O H:VAL337 4.9 42.8 1.0

Chlorine binding site 8 out of 8 in 6tzv

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Chlorine binding site 8 out of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl501

b:52.8
occ:1.00
CL22 H:PKP501 0.0 52.8 1.0
C21 H:PKP501 1.8 33.6 1.0
C20 H:PKP501 2.7 35.9 1.0
C23 H:PKP501 2.7 34.8 1.0
CB G:ALA300 3.4 32.8 1.0
CA G:GLY341 3.4 36.8 1.0
CD2 G:LEU344 3.7 30.5 1.0
CD1 G:LEU295 3.8 38.2 1.0
C19 H:PKP501 4.0 36.1 1.0
C24 H:PKP501 4.0 33.9 1.0
CD2 G:LEU295 4.1 35.9 1.0
CB G:ALA370 4.2 30.1 1.0
CB G:LEU295 4.3 35.4 1.0
CG G:LEU295 4.3 39.5 1.0
O G:GLY341 4.3 35.8 1.0
CB G:LEU344 4.3 29.2 1.0
C G:GLY341 4.4 37.0 1.0
CA G:ALA300 4.4 34.6 1.0
N G:GLY341 4.4 35.8 1.0
C18 H:PKP501 4.5 34.0 1.0
CG G:LEU344 4.6 32.4 1.0

Reference:

M.C.M.Reddy, N.Zhou, J.Sacchettini. Novel Herbicidal Derivatives That Inhibit Carboxyltransferase Subunit of the Acetyl-Coa Carboxylase in Mycobacterium Tuberculosis To Be Published.
Page generated: Mon Jul 29 15:39:22 2024

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