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Chlorine in PDB 3am5: K316A Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan

Enzymatic activity of K316A Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan

All present enzymatic activity of K316A Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan:
1.3.1.9;

Protein crystallography data

The structure of K316A Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan, PDB code: 3am5 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) 47.85 / 2.05
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.110, 131.110, 82.780, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 20.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the K316A Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan (pdb code 3am5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the K316A Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan, PDB code: 3am5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3am5

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Chlorine binding site 1 out of 6 in the K316A 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 K316A 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:31.8
occ:1.00
 CL14 A:TCL802 0.0 31.8 1.0
C2 A:TCL802 1.8 33.8 1.0
C1 A:TCL802 2.7 33.4 1.0
C3 A:TCL802 2.8 34.1 1.0
O7N A:NAD801 3.5 31.6 1.0
CZ A:TYR267 3.6 20.8 1.0
CE1 A:TYR267 3.7 20.3 1.0
CE2 A:PHE368 3.7 49.6 1.0
CD1 A:ILE369 3.7 36.7 1.0
C4N A:NAD801 3.8 28.8 1.0
CE2 A:TYR267 3.8 19.9 1.0
OH A:TYR267 3.9 21.6 1.0
C6 A:TCL802 4.0 34.1 1.0
CD1 A:TYR267 4.0 18.2 1.0
C4 A:TCL802 4.1 33.8 1.0
C7N A:NAD801 4.1 33.1 1.0
CZ A:PHE368 4.2 49.3 1.0
CD2 A:TYR267 4.2 20.1 1.0
C3N A:NAD801 4.3 30.9 1.0
CG A:TYR267 4.3 18.6 1.0
CB A:PRO314 4.4 23.3 1.0
CA A:PRO314 4.5 23.5 1.0
C5 A:TCL802 4.5 33.9 1.0
C5N A:NAD801 4.7 28.5 1.0
CE1 A:TYR277 4.8 19.8 1.0
CD2 A:PHE368 4.8 46.7 1.0
CD1 A:ILE323 4.9 56.4 1.0

Chlorine binding site 2 out of 6 in 3am5

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Chlorine binding site 2 out of 6 in the K316A 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 K316A 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:34.3
occ:1.00
 CL15 A:TCL802 0.0 34.3 1.0
C11 A:TCL802 1.8 34.9 1.0
C10 A:TCL802 2.7 33.7 1.0
C12 A:TCL802 2.7 32.3 1.0
N A:ALA219 3.5 27.5 1.0
O A:ALA219 3.8 28.1 1.0
CB A:ALA219 3.9 26.4 1.0
CB A:VAL222 3.9 30.6 1.0
CA A:ASN218 3.9 27.1 1.0
C A:ASN218 3.9 27.7 1.0
C9 A:TCL802 4.0 33.6 1.0
C13 A:TCL802 4.0 32.7 1.0
CG2 A:VAL222 4.0 30.5 1.0
CG1 A:VAL222 4.1 31.0 1.0
ND2 A:ASN218 4.2 26.5 1.0
CA A:ALA219 4.2 27.9 1.0
CG A:MET281 4.3 22.9 1.0
SD A:MET281 4.3 26.0 1.0
C A:ALA219 4.4 28.4 1.0
C8 A:TCL802 4.5 32.8 1.0
N A:ASN218 4.5 25.8 1.0
O A:ALA217 4.7 24.4 1.0
O A:ASN218 4.8 28.1 1.0
C A:ALA217 4.8 25.0 1.0
O A:HOH430 4.8 49.1 1.0

Chlorine binding site 3 out of 6 in 3am5

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Chlorine binding site 3 out of 6 in the K316A 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 K316A 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:34.2
occ:1.00
 CL16 A:TCL802 0.0 34.2 1.0
C9 A:TCL802 1.8 33.6 1.0
C10 A:TCL802 2.8 33.7 1.0
C8 A:TCL802 2.8 32.8 1.0
O7 A:TCL802 3.0 33.4 1.0
CB A:ALA319 3.3 36.1 1.0
O5D A:NAD801 3.4 32.5 1.0
C3D A:NAD801 3.5 29.4 1.0
C5B A:NAD801 3.6 36.4 1.0
CB A:ALA217 3.7 23.3 1.0
O A:ALA217 3.7 24.4 1.0
C2D A:NAD801 3.8 29.0 1.0
N A:ALA217 3.9 23.9 1.0
O3 A:NAD801 3.9 35.6 1.0
C11 A:TCL802 4.0 34.9 1.0
C13 A:TCL802 4.1 32.7 1.0
CA A:ALA217 4.1 24.4 1.0
C A:ALA217 4.2 25.0 1.0
O2D A:NAD801 4.2 26.4 1.0
C5 A:TCL802 4.3 33.9 1.0
PN A:NAD801 4.3 31.4 1.0
O3D A:NAD801 4.3 28.4 1.0
C5D A:NAD801 4.4 31.4 1.0
O5B A:NAD801 4.4 38.3 1.0
O A:HOH430 4.5 49.1 1.0
C4D A:NAD801 4.6 32.2 1.0
C12 A:TCL802 4.6 32.3 1.0
O1N A:NAD801 4.7 32.8 1.0
C A:LEU216 4.7 24.6 1.0
PA A:NAD801 4.7 34.4 1.0
CA A:ALA319 4.8 36.2 1.0
O1A A:NAD801 4.8 35.9 1.0
C4B A:NAD801 4.9 36.4 1.0
O4B A:NAD801 5.0 35.6 1.0

Chlorine binding site 4 out of 6 in 3am5

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Chlorine binding site 4 out of 6 in the K316A 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 K316A 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:25.4
occ:1.00
 CL14 B:TCL902 0.0 25.4 1.0
C2 B:TCL902 1.8 26.5 1.0
C1 B:TCL902 2.7 24.9 1.0
C3 B:TCL902 2.7 24.9 1.0
CZ B:TYR267 3.7 20.4 1.0
O7N B:NAD901 3.7 26.5 1.0
CE1 B:TYR267 3.7 20.2 1.0
C4N B:NAD901 3.7 22.9 1.0
CE2 B:PHE368 3.8 38.8 1.0
CD1 B:ILE369 3.8 30.7 1.0
CE2 B:TYR267 4.0 19.0 1.0
CD1 B:TYR267 4.0 18.6 1.0
C6 B:TCL902 4.0 26.6 1.0
C4 B:TCL902 4.0 26.3 1.0
OH B:TYR267 4.1 20.8 1.0
C7N B:NAD901 4.2 25.0 1.0
C3N B:NAD901 4.3 23.6 1.0
CZ B:PHE368 4.3 38.2 1.0
CD2 B:TYR267 4.3 18.8 1.0
CG B:TYR267 4.3 18.1 1.0
CA B:PRO314 4.5 20.8 1.0
CB B:PRO314 4.5 20.5 1.0
C5 B:TCL902 4.5 27.0 1.0
C5N B:NAD901 4.6 22.7 1.0
CE1 B:TYR277 4.9 18.5 1.0
CD2 B:PHE368 5.0 37.6 1.0

Chlorine binding site 5 out of 6 in 3am5

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Chlorine binding site 5 out of 6 in the K316A 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 K316A 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:32.7
occ:1.00
 CL15 B:TCL902 0.0 32.7 1.0
C11 B:TCL902 1.8 33.6 1.0
C10 B:TCL902 2.7 31.0 1.0
C12 B:TCL902 2.7 31.5 1.0
N B:ALA219 3.5 25.0 1.0
O B:HOH533 3.5 64.8 1.0
O B:ALA219 3.9 25.1 1.0
CB B:VAL222 3.9 24.9 1.0
CB B:ALA219 3.9 23.6 1.0
CA B:ASN218 3.9 25.6 1.0
ND2 B:ASN218 3.9 35.5 1.0
C9 B:TCL902 3.9 30.2 1.0
C B:ASN218 4.0 25.2 1.0
CG1 B:VAL222 4.0 25.0 1.0
C13 B:TCL902 4.0 28.6 1.0
CG2 B:VAL222 4.1 24.2 1.0
CA B:ALA219 4.2 24.5 1.0
O B:HOH428 4.2 41.4 1.0
CG B:MET281 4.3 22.5 1.0
SD B:MET281 4.4 26.0 1.0
C B:ALA219 4.5 24.9 1.0
C8 B:TCL902 4.5 28.6 1.0
N B:ASN218 4.6 24.0 1.0
O B:ASN218 4.9 24.0 1.0
CG B:ASN218 4.9 31.0 1.0
O B:ALA217 4.9 23.8 1.0
C B:ALA217 4.9 23.4 1.0

Chlorine binding site 6 out of 6 in 3am5

Go back to Chlorine Binding Sites List in 3am5
Chlorine binding site 6 out of 6 in the K316A 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 K316A 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:30.4
occ:1.00
 CL16 B:TCL902 0.0 30.4 1.0
C9 B:TCL902 1.8 30.2 1.0
C10 B:TCL902 2.7 31.0 1.0
C8 B:TCL902 2.8 28.6 1.0
O7 B:TCL902 3.0 28.2 1.0
CB B:ALA319 3.3 29.5 1.0
O5D B:NAD901 3.4 29.7 1.0
C3D B:NAD901 3.5 24.7 1.0
O B:ALA217 3.7 23.8 1.0
CB B:ALA217 3.8 21.2 1.0
C5B B:NAD901 3.8 33.7 1.0
C2D B:NAD901 3.9 26.2 1.0
O B:HOH81 3.9 36.1 1.0
O3 B:NAD901 3.9 32.6 1.0
N B:ALA217 4.0 21.8 1.0
C11 B:TCL902 4.0 33.6 1.0
C13 B:TCL902 4.1 28.6 1.0
C B:ALA217 4.2 23.4 1.0
CA B:ALA217 4.2 22.4 1.0
PN B:NAD901 4.3 25.7 1.0
C5 B:TCL902 4.3 27.0 1.0
C5D B:NAD901 4.3 27.4 1.0
O5B B:NAD901 4.3 37.3 1.0
O3D B:NAD901 4.3 25.1 1.0
O2D B:NAD901 4.4 24.1 1.0
C4D B:NAD901 4.5 24.9 1.0
C12 B:TCL902 4.6 31.5 1.0
O1N B:NAD901 4.6 29.7 1.0
PA B:NAD901 4.7 31.6 1.0
C B:LEU216 4.8 22.1 1.0
CA B:ALA319 4.8 29.9 1.0
O B:HOH533 4.8 64.8 1.0
O1A B:NAD901 4.9 35.8 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 Dec 12 09:31:36 2020

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