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Chlorine in PDB 3am3: A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan

Enzymatic activity of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan

All present enzymatic activity of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan:
1.3.1.9;

Protein crystallography data

The structure of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan, PDB code: 3am3 was solved by K.Maity, T.Banerjee, P.Narayanappa, N.Surolia, A.Surolia, K.Suguna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.86 / 2.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.012, 131.012, 82.759, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 24

Chlorine Binding Sites:

The binding sites of Chlorine atom in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan (pdb code 3am3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan, PDB code: 3am3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3am3

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Chlorine binding site 1 out of 6 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:49.2
occ:1.00
 CL14 A:TCL802 0.0 49.2 1.0
C2 A:TCL802 1.8 48.4 1.0
C1 A:TCL802 2.7 48.9 1.0
C3 A:TCL802 2.8 48.7 1.0
CZ A:TYR267 3.4 19.2 1.0
CE1 A:TYR267 3.5 16.2 1.0
CE2 A:PHE368 3.5 41.5 1.0
O7N A:NAD801 3.6 35.9 1.0
OH A:TYR267 3.7 18.2 1.0
CE2 A:TYR267 3.8 19.4 1.0
CD1 A:TYR267 4.0 15.1 1.0
C6 A:TCL802 4.0 48.7 1.0
CZ A:PHE368 4.0 42.5 1.0
C4 A:TCL802 4.1 49.2 1.0
C4N A:NAD801 4.1 37.2 1.0
CD2 A:TYR267 4.2 18.9 1.0
C7N A:NAD801 4.3 37.9 1.0
CG A:TYR267 4.4 17.1 1.0
CB A:PRO314 4.4 21.0 1.0
CA A:PRO314 4.4 21.2 1.0
CG A:MET372 4.5 36.7 1.0
C3N A:NAD801 4.5 37.1 1.0
C5 A:TCL802 4.6 49.2 1.0
CD2 A:PHE368 4.7 42.1 1.0
CG1 A:ILE369 4.8 38.0 1.0
CE1 A:TYR277 4.9 17.6 1.0
O A:HOH35 4.9 32.5 1.0
CD1 A:ILE323 5.0 46.3 1.0

Chlorine binding site 2 out of 6 in 3am3

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Chlorine binding site 2 out of 6 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:47.9
occ:1.00
 CL15 A:TCL802 0.0 47.9 1.0
C11 A:TCL802 1.8 46.9 1.0
C10 A:TCL802 2.7 46.9 1.0
C12 A:TCL802 2.7 47.3 1.0
N A:ALA219 3.5 26.3 1.0
CB A:VAL222 3.7 28.3 1.0
CG2 A:VAL222 3.8 27.1 1.0
CB A:ALA219 3.9 25.5 1.0
CA A:ASN218 3.9 26.3 1.0
C A:ASN218 4.0 26.5 1.0
O A:ALA219 4.0 27.0 1.0
CG1 A:VAL222 4.0 28.0 1.0
C9 A:TCL802 4.0 48.3 1.0
C13 A:TCL802 4.0 47.7 1.0
CG A:MET281 4.1 21.5 1.0
CA A:ALA219 4.2 26.3 1.0
ND2 A:ASN218 4.2 26.0 1.0
SD A:MET281 4.2 26.3 1.0
C8 A:TCL802 4.5 49.1 1.0
C A:ALA219 4.5 26.4 1.0
N A:ASN218 4.6 25.7 1.0
O A:ALA217 4.8 25.0 1.0
O A:ASN218 4.9 27.3 1.0
C A:ALA217 4.9 25.4 1.0
O A:HOH517 4.9 51.5 1.0

Chlorine binding site 3 out of 6 in 3am3

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Chlorine binding site 3 out of 6 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:48.7
occ:1.00
 CL16 A:TCL802 0.0 48.7 1.0
C9 A:TCL802 1.8 48.3 1.0
C10 A:TCL802 2.7 46.9 1.0
C8 A:TCL802 2.8 49.1 1.0
O7 A:TCL802 3.1 48.8 1.0
CB A:ALA319 3.3 33.5 1.0
O5D A:NAD801 3.3 41.4 1.0
C3D A:NAD801 3.5 39.9 1.0
CB A:ALA217 3.7 25.4 1.0
C2D A:NAD801 3.7 39.5 1.0
C5B A:NAD801 3.7 47.7 1.0
O A:ALA217 3.7 25.0 1.0
N A:ALA217 4.0 25.1 1.0
C11 A:TCL802 4.0 46.9 1.0
O3 A:NAD801 4.1 45.4 1.0
O2D A:NAD801 4.1 39.1 1.0
C13 A:TCL802 4.1 47.7 1.0
O A:HOH517 4.1 51.5 1.0
CA A:ALA217 4.2 25.6 1.0
C A:ALA217 4.2 25.4 1.0
C5D A:NAD801 4.3 40.3 1.0
PN A:NAD801 4.3 43.9 1.0
O5B A:NAD801 4.3 47.1 1.0
O3D A:NAD801 4.4 40.0 1.0
C5 A:TCL802 4.4 49.2 1.0
C4D A:NAD801 4.5 41.1 1.0
C12 A:TCL802 4.6 47.3 1.0
O1N A:NAD801 4.6 42.5 1.0
O1A A:NAD801 4.7 48.2 1.0
PA A:NAD801 4.7 46.6 1.0
C A:LEU216 4.7 24.9 1.0
CA A:ALA319 4.8 34.5 1.0
C4B A:NAD801 5.0 49.0 1.0

Chlorine binding site 4 out of 6 in 3am3

Go back to Chlorine Binding Sites List in 3am3
Chlorine binding site 4 out of 6 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:44.5
occ:1.00
 CL14 B:TCL902 0.0 44.5 1.0
C2 B:TCL902 1.8 46.3 1.0
C1 B:TCL902 2.8 46.3 1.0
C3 B:TCL902 2.8 45.0 1.0
CZ B:TYR267 3.5 18.2 1.0
CE1 B:TYR267 3.6 16.4 1.0
O7N B:NAD901 3.6 41.8 1.0
CE2 B:PHE368 3.8 31.2 1.0
OH B:TYR267 3.8 18.6 1.0
CE2 B:TYR267 3.9 18.3 1.0
C4N B:NAD901 4.0 40.1 1.0
CD1 B:TYR267 4.1 15.3 1.0
C4 B:TCL902 4.1 46.6 1.0
C6 B:TCL902 4.1 47.6 1.0
CZ B:PHE368 4.2 31.2 1.0
CA B:PRO314 4.4 20.7 1.0
CD2 B:TYR267 4.4 18.5 1.0
CG B:MET372 4.4 35.1 1.0
C7N B:NAD901 4.4 41.4 1.0
CG B:TYR267 4.4 17.3 1.0
CB B:PRO314 4.5 20.6 1.0
C3N B:NAD901 4.6 40.5 1.0
C5 B:TCL902 4.6 48.3 1.0
CD2 B:PHE368 4.9 30.4 1.0
C5N B:NAD901 4.9 42.1 1.0
CB B:MET372 4.9 31.6 1.0
CE1 B:TYR277 5.0 13.6 1.0
O B:HOH65 5.0 47.2 1.0
N B:PRO314 5.0 21.0 1.0

Chlorine binding site 5 out of 6 in 3am3

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Chlorine binding site 5 out of 6 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:52.0
occ:1.00
 CL15 B:TCL902 0.0 52.0 1.0
C11 B:TCL902 1.8 52.3 1.0
C10 B:TCL902 2.8 52.7 1.0
C12 B:TCL902 2.8 51.5 1.0
N B:ALA219 3.5 25.6 1.0
CB B:VAL222 3.7 23.6 1.0
CG2 B:VAL222 3.7 21.5 1.0
CB B:ALA219 3.7 25.3 1.0
CA B:ASN218 3.9 25.3 1.0
C B:ASN218 3.9 25.4 1.0
CG B:MET281 4.0 20.4 1.0
CG1 B:VAL222 4.0 22.2 1.0
O B:ALA219 4.0 27.0 1.0
SD B:MET281 4.0 25.7 1.0
C13 B:TCL902 4.1 51.2 1.0
C9 B:TCL902 4.1 52.2 1.0
CA B:ALA219 4.1 25.8 1.0
ND2 B:ASN218 4.2 28.1 1.0
N B:ASN218 4.5 24.4 1.0
C B:ALA219 4.5 26.2 1.0
C8 B:TCL902 4.6 51.6 1.0
O B:ALA217 4.8 23.9 1.0
O B:ASN218 4.8 25.2 1.0
C B:ALA217 4.9 23.3 1.0
CE B:MET281 5.0 18.7 1.0

Chlorine binding site 6 out of 6 in 3am3

Go back to Chlorine Binding Sites List in 3am3
Chlorine binding site 6 out of 6 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:52.6
occ:1.00
 CL16 B:TCL902 0.0 52.6 1.0
C9 B:TCL902 1.8 52.2 1.0
C8 B:TCL902 2.8 51.6 1.0
C10 B:TCL902 2.8 52.7 1.0
O7 B:TCL902 3.0 50.2 1.0
O5D B:NAD901 3.3 48.1 1.0
C3D B:NAD901 3.4 40.8 1.0
CB B:ALA217 3.5 21.5 1.0
C2D B:NAD901 3.6 41.0 1.0
CB B:ALA319 3.7 29.6 1.0
O B:ALA217 3.7 23.9 1.0
O3 B:NAD901 3.9 51.1 1.0
C13 B:TCL902 4.1 51.2 1.0
C11 B:TCL902 4.1 52.3 1.0
O2D B:NAD901 4.1 40.1 1.0
N B:ALA217 4.1 22.2 1.0
CA B:ALA217 4.1 22.9 1.0
O5B B:NAD901 4.1 51.5 1.0
C B:ALA217 4.1 23.3 1.0
C5D B:NAD901 4.2 43.4 1.0
C5B B:NAD901 4.2 49.9 1.0
PN B:NAD901 4.2 48.0 1.0
O B:HOH63 4.2 46.2 1.0
C5 B:TCL902 4.3 48.3 1.0
C4D B:NAD901 4.4 41.9 1.0
O3D B:NAD901 4.4 41.0 1.0
C12 B:TCL902 4.6 51.5 1.0
O1N B:NAD901 4.6 47.8 1.0
C B:LEU216 4.7 22.0 1.0
PA B:NAD901 4.8 50.3 1.0

Reference:

K.Maity, T.Banerjee, N.Prabakaran, N.Surolia, A.Surolia, K.Suguna. Effect of Substrate Binding Loop Mutations on the Structure, Kinetics, and Inhibition of Enoyl Acyl Carrier Protein Reductase From Plasmodium Falciparum Iubmb Life V. 63 30 2011.
ISSN: ISSN 1521-6543
PubMed: 21280175
DOI: 10.1002/IUB.412
Page generated: Sat Jul 20 15:57:31 2024

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