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Chlorine in PDB 4g2r: Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop From Mycobacterium Tuberculosis

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

All present enzymatic activity of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop 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 Haloxyfop From Mycobacterium Tuberculosis, PDB code: 4g2r was solved by M.C.M.Reddy, J.B.Bruning, C.Thurman, M.Sherekar, S.Valluru, H.Ehrenfeld, J.C.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) 58.94 / 2.28
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 117.780, 126.240, 161.700, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 19.8

Other elements in 4g2r:

The structure of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop From Mycobacterium Tuberculosis also contains other interesting chemical elements:

Fluorine (F) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop From Mycobacterium Tuberculosis (pdb code 4g2r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop From Mycobacterium Tuberculosis, PDB code: 4g2r:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4g2r

Go back to Chlorine Binding Sites List in 4g2r
Chlorine binding site 1 out of 4 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop 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 Haloxyfop From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:63.9
occ:1.00
 CL1 A:H1L501 0.0 63.9 1.0
C14 A:H1L501 1.7 53.2 1.0
C9 A:H1L501 2.7 47.6 1.0
C13 A:H1L501 2.8 47.1 1.0
O8 A:H1L501 2.8 47.5 1.0
CE1 A:TYR141 3.3 51.9 1.0
CD1 A:TYR141 3.4 42.2 1.0
CE1 B:TYR326 3.4 50.8 1.0
CZ B:TYR326 3.6 57.7 1.0
O A:HOH733 3.7 72.9 1.0
OH B:TYR326 3.8 66.6 1.0
N9 A:H1L501 4.0 40.8 1.0
CG2 A:VAL159 4.0 59.3 0.6
CD1 B:TYR326 4.0 46.0 1.0
CG1 A:VAL159 4.0 58.5 0.4
CG2 B:VAL338 4.0 35.9 1.0
C11 A:H1L501 4.1 48.2 1.0
C8 A:H1L501 4.2 41.7 1.0
CE2 B:TYR326 4.4 47.7 1.0
CZ A:TYR141 4.4 60.2 1.0
C10 A:H1L501 4.5 38.6 1.0
CG A:TYR141 4.5 41.3 1.0
CG B:TYR326 4.7 40.5 1.0
CL1 A:H1L502 4.8 77.7 1.0
C7 A:H1L501 4.8 39.2 1.0
CD2 B:TYR326 4.8 41.7 1.0
CA B:VAL338 4.8 33.6 1.0
OH A:TYR141 4.9 70.8 1.0
CB B:VAL338 5.0 35.7 1.0

Chlorine binding site 2 out of 4 in 4g2r

Go back to Chlorine Binding Sites List in 4g2r
Chlorine binding site 2 out of 4 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop 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 Haloxyfop From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:77.7
occ:1.00
 CL1 A:H1L502 0.0 77.7 1.0
C14 A:H1L502 1.7 41.4 1.0
C9 A:H1L502 2.7 52.0 1.0
C13 A:H1L502 2.7 38.7 1.0
O8 A:H1L502 2.9 58.6 1.0
O A:ALA140 3.4 43.7 1.0
C A:ALA140 3.7 49.7 1.0
CB A:ALA140 3.7 44.9 1.0
CG2 B:VAL338 3.9 35.9 1.0
N9 A:H1L502 4.0 52.8 1.0
CG2 A:VAL159 4.0 57.4 0.4
C11 A:H1L502 4.0 51.5 1.0
CG1 B:VAL338 4.0 32.5 1.0
CD1 A:TYR141 4.1 42.2 1.0
O A:HOH733 4.1 72.9 1.0
N A:TYR141 4.2 44.6 1.0
CA A:TYR141 4.2 38.7 1.0
C8 A:H1L502 4.3 57.7 1.0
CA A:ALA140 4.4 47.8 1.0
C10 A:H1L502 4.5 49.9 1.0
CB B:VAL338 4.6 35.7 1.0
CG1 A:VAL157 4.7 49.8 1.0
CE1 A:TYR141 4.8 51.9 1.0
CL1 A:H1L501 4.8 63.9 1.0
CB A:TYR141 4.9 39.5 1.0
CG A:TYR141 4.9 41.3 1.0
C7 A:H1L502 5.0 57.1 1.0

Chlorine binding site 3 out of 4 in 4g2r

Go back to Chlorine Binding Sites List in 4g2r
Chlorine binding site 3 out of 4 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop 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 Haloxyfop From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:57.8
occ:1.00
 CL1 B:H1L501 0.0 57.8 1.0
C14 B:H1L501 1.7 58.4 1.0
C9 B:H1L501 2.7 50.3 1.0
C13 B:H1L501 2.8 51.6 1.0
O8 B:H1L501 2.9 43.9 1.0
CD1 B:TYR141 3.5 42.6 1.0
CE1 B:TYR141 3.5 51.2 1.0
CE1 A:TYR326 3.5 41.2 1.0
CZ A:TYR326 3.7 43.0 1.0
CD1 A:TYR326 4.0 41.7 1.0
N9 B:H1L501 4.0 44.3 1.0
C11 B:H1L501 4.0 47.1 1.0
OH A:TYR326 4.1 53.5 1.0
CG2 A:VAL338 4.1 34.4 1.0
CG1 B:VAL159 4.2 58.4 1.0
C8 B:H1L501 4.2 42.3 1.0
CE2 A:TYR326 4.3 43.5 1.0
C10 B:H1L501 4.5 40.7 1.0
CG A:TYR326 4.5 36.1 1.0
CG B:TYR141 4.6 33.8 1.0
CZ B:TYR141 4.6 57.5 1.0
CD2 A:TYR326 4.7 39.0 1.0
CL1 B:H1L502 4.7 79.5 1.0
C7 B:H1L501 4.9 39.5 1.0
CA A:VAL338 5.0 32.4 1.0

Chlorine binding site 4 out of 4 in 4g2r

Go back to Chlorine Binding Sites List in 4g2r
Chlorine binding site 4 out of 4 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Haloxyfop 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 Haloxyfop From Mycobacterium Tuberculosis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:79.5
occ:1.00
 CL1 B:H1L502 0.0 79.5 1.0
C14 B:H1L502 1.7 49.5 1.0
C13 B:H1L502 2.7 39.7 1.0
C9 B:H1L502 2.7 51.1 1.0
O8 B:H1L502 2.9 50.3 1.0
CG2 A:VAL338 3.6 34.4 1.0
CB B:ALA140 3.7 49.4 1.0
CG2 B:VAL159 3.8 55.7 1.0
O B:ALA140 3.8 43.5 1.0
C B:ALA140 3.9 45.9 1.0
N9 B:H1L502 4.0 49.9 1.0
CG1 A:VAL338 4.0 29.8 1.0
C11 B:H1L502 4.0 49.3 1.0
CD1 B:TYR141 4.1 42.6 1.0
N B:TYR141 4.2 36.2 1.0
C8 B:H1L502 4.3 55.1 1.0
CA B:TYR141 4.3 35.0 1.0
CA B:ALA140 4.4 49.0 1.0
CB A:VAL338 4.5 36.9 1.0
C10 B:H1L502 4.5 51.8 1.0
CG1 B:VAL157 4.7 50.3 1.0
CL1 B:H1L501 4.7 57.8 1.0
CE1 B:TYR141 4.8 51.2 1.0
CB B:TYR141 4.9 37.0 1.0
CG B:TYR141 5.0 33.8 1.0

Reference:

M.C.Reddy, A.Breda, J.B.Bruning, M.Sherekar, S.Valluru, C.Thurman, H.Ehrenfeld, J.C.Sacchettini. Structure, Activity, and Inhibition of the Carboxyltransferase Beta-Subunit of Acetyl Coenzyme A Carboxylase (ACCD6) From Mycobacterium Tuberculosis. Antimicrob.Agents Chemother. V. 58 6122 2014.
ISSN: ISSN 0066-4804
PubMed: 25092705
DOI: 10.1128/AAC.02574-13
Page generated: Sun Jul 21 14:15:11 2024

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