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Chlorine in PDB 3am4: A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1

Enzymatic activity of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1

All present enzymatic activity of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1:
1.3.1.9;

Protein crystallography data

The structure of A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1, PDB code: 3am4 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) 65.00 / 2.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 130.680, 130.680, 82.670, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 26.1

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 Variant T1 (pdb code 3am4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1, PDB code: 3am4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3am4

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Chlorine binding site 1 out of 4 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1


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 Variant T1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:46.8
occ:1.00
 CL1 A:FT1802 0.0 46.8 1.0
C11 A:FT1802 1.8 46.2 1.0
C12 A:FT1802 2.8 45.4 1.0
C10 A:FT1802 2.8 46.8 1.0
N A:ALA219 3.4 38.9 1.0
CB A:VAL222 3.8 41.0 1.0
O A:ALA219 3.9 40.0 1.0
CG1 A:VAL222 3.9 39.9 1.0
CA A:ASN218 3.9 38.8 1.0
CG2 A:VAL222 3.9 40.2 1.0
CB A:ALA219 4.0 38.9 1.0
C A:ASN218 4.0 39.2 1.0
C13 A:FT1802 4.1 47.5 1.0
C9 A:FT1802 4.1 46.8 1.0
CG A:MET281 4.1 33.9 1.0
CA A:ALA219 4.2 39.6 1.0
ND2 A:ASN218 4.2 37.5 1.0
SD A:MET281 4.3 39.0 1.0
C A:ALA219 4.5 39.7 1.0
N A:ASN218 4.5 37.7 1.0
C8 A:FT1802 4.6 47.9 1.0
O A:HOH58 4.8 62.0 1.0
C A:ALA217 4.9 37.1 1.0
CG A:ASN218 4.9 38.8 1.0
O A:ASN218 5.0 40.0 1.0

Chlorine binding site 2 out of 4 in 3am4

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Chlorine binding site 2 out of 4 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1


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 Variant T1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:49.4
occ:1.00
 CL9 A:FT1802 0.0 49.4 1.0
C9 A:FT1802 1.8 46.8 1.0
C10 A:FT1802 2.8 46.8 1.0
C8 A:FT1802 2.8 47.9 1.0
O7 A:FT1802 3.0 48.5 1.0
CB A:ALA319 3.4 44.6 1.0
O5D A:NAD801 3.4 47.4 1.0
C3D A:NAD801 3.4 44.5 1.0
CB A:ALA217 3.5 36.7 1.0
C5B A:NAD801 3.6 50.5 1.0
C2D A:NAD801 3.6 43.1 1.0
N A:ALA217 3.9 37.9 1.0
O3 A:NAD801 3.9 50.2 1.0
O A:ALA217 4.0 36.5 1.0
O2D A:NAD801 4.0 42.9 1.0
C11 A:FT1802 4.1 46.2 1.0
C13 A:FT1802 4.1 47.5 1.0
CA A:ALA217 4.1 37.6 1.0
O3D A:NAD801 4.2 44.4 1.0
PN A:NAD801 4.2 49.3 1.0
O5B A:NAD801 4.2 51.4 1.0
O A:HOH58 4.2 62.0 1.0
C A:ALA217 4.3 37.1 1.0
O1N A:NAD801 4.4 48.5 1.0
C1 A:FT1802 4.4 50.8 1.0
C5D A:NAD801 4.5 45.0 1.0
C4D A:NAD801 4.5 44.4 1.0
C12 A:FT1802 4.6 45.4 1.0
PA A:NAD801 4.6 50.9 1.0
O1A A:NAD801 4.7 48.4 1.0
C A:LEU216 4.7 37.1 1.0
CA A:ALA319 4.9 45.5 1.0
C4B A:NAD801 4.9 51.0 1.0

Chlorine binding site 3 out of 4 in 3am4

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Chlorine binding site 3 out of 4 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1


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 Variant T1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:59.0
occ:1.00
 CL1 B:FT1902 0.0 59.0 1.0
C11 B:FT1902 1.8 56.2 1.0
C10 B:FT1902 2.7 55.7 1.0
C12 B:FT1902 2.8 54.9 1.0
N B:ALA219 3.3 38.2 1.0
CA B:ASN218 3.8 37.6 1.0
C B:ASN218 3.8 37.6 1.0
ND2 B:ASN218 3.9 40.5 1.0
CB B:ALA219 3.9 38.4 1.0
CB B:VAL222 3.9 39.4 1.0
CG B:MET281 4.0 33.0 1.0
C9 B:FT1902 4.0 55.5 1.0
O B:ALA219 4.0 39.8 1.0
CG1 B:VAL222 4.1 38.0 1.0
C13 B:FT1902 4.1 52.9 1.0
CA B:ALA219 4.1 38.7 1.0
SD B:MET281 4.1 36.7 1.0
CG2 B:VAL222 4.2 37.0 1.0
N B:ASN218 4.4 37.2 1.0
C B:ALA219 4.5 39.0 1.0
C8 B:FT1902 4.6 53.9 1.0
O B:ASN218 4.7 38.5 1.0
O B:ALA217 4.7 36.4 1.0
C B:ALA217 4.7 36.4 1.0
CG B:ASN218 4.8 39.5 1.0
CB B:ASN218 4.9 37.6 1.0
CE B:MET281 5.0 26.9 1.0

Chlorine binding site 4 out of 4 in 3am4

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Chlorine binding site 4 out of 4 in the A372M Mutant of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T1


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 Variant T1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:55.5
occ:1.00
 CL9 B:FT1902 0.0 55.5 1.0
C9 B:FT1902 1.8 55.5 1.0
C10 B:FT1902 2.7 55.7 1.0
C8 B:FT1902 2.8 53.9 1.0
O7 B:FT1902 3.1 54.3 1.0
C5D B:NAD901 3.2 53.5 1.0
C3D B:NAD901 3.4 51.7 1.0
CB B:ALA319 3.5 42.4 1.0
CB B:ALA217 3.6 34.5 1.0
C2D B:NAD901 3.7 50.9 1.0
O3 B:NAD901 3.7 58.9 1.0
O B:ALA217 3.8 36.4 1.0
O B:HOH8 3.9 47.4 1.0
C4D B:NAD901 3.9 52.4 1.0
N B:ALA217 4.0 34.9 1.0
C11 B:FT1902 4.0 56.2 1.0
C5B B:NAD901 4.0 60.4 1.0
C13 B:FT1902 4.1 52.9 1.0
CA B:ALA217 4.2 35.6 1.0
O5D B:NAD901 4.3 55.6 1.0
C B:ALA217 4.3 36.4 1.0
C1 B:FT1902 4.4 54.6 1.0
O2D B:NAD901 4.4 50.8 1.0
O1N B:NAD901 4.4 55.4 1.0
PN B:NAD901 4.5 54.2 1.0
O5B B:NAD901 4.5 59.2 1.0
C12 B:FT1902 4.6 54.9 1.0
O1A B:NAD901 4.6 63.2 1.0
O3D B:NAD901 4.6 53.2 1.0
PA B:NAD901 4.6 59.8 1.0
O4D B:NAD901 4.8 52.6 1.0
C B:LEU216 4.9 34.6 1.0
C1D B:NAD901 4.9 51.6 1.0
CA B:ALA319 5.0 43.0 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: Fri Jul 11 03:08:00 2025

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