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Chlorine in PDB 3lt1: Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2

Enzymatic activity of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2

All present enzymatic activity of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2:
1.3.1.9;

Protein crystallography data

The structure of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2, PDB code: 3lt1 was solved by K.Maity, S.P.Bhargav, B.Sankaran, 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) 47.89 / 2.20
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.107, 131.107, 82.982, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2 (pdb code 3lt1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2, PDB code: 3lt1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3lt1

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Chlorine binding site 1 out of 6 in the Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:58.1
occ:0.70
 CL15 A:FT2502 0.0 58.1 0.7
C14 A:FT2502 1.8 52.4 1.0
C4 A:FT2502 2.6 51.5 1.0
O7N A:NAD501 2.9 40.2 1.0
C5 A:FT2502 2.9 51.3 1.0
CD1 A:ILE369 3.4 35.9 1.0
CB A:PRO314 3.5 26.0 1.0
CA A:PRO314 3.6 26.4 1.0
C7N A:NAD501 3.8 40.8 1.0
C3 A:FT2502 3.9 51.5 1.0
CE2 A:PHE368 3.9 53.2 1.0
C4N A:NAD501 3.9 37.3 1.0
C6 A:FT2502 4.3 51.2 1.0
C3N A:NAD501 4.3 37.9 1.0
CE1 A:TYR267 4.3 22.5 1.0
CZ A:TYR267 4.3 24.9 1.0
OH A:TYR267 4.4 25.6 1.0
N A:PRO314 4.4 26.9 1.0
N A:LEU315 4.6 28.2 1.0
CB A:ALA372 4.6 34.0 1.0
CZ A:PHE368 4.6 54.4 1.0
C A:PRO314 4.6 27.0 1.0
CG1 A:ILE369 4.8 37.2 1.0
N7N A:NAD501 4.8 39.9 1.0
CD2 A:PHE368 4.8 50.3 1.0
CD1 A:TYR267 4.8 21.8 1.0
CG A:PRO314 4.9 27.3 1.0
CE2 A:TYR267 4.9 26.5 1.0
C2 A:FT2502 4.9 50.4 1.0

Chlorine binding site 2 out of 6 in 3lt1

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Chlorine binding site 2 out of 6 in the Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:50.6
occ:1.00
 CL16 A:FT2502 0.0 50.6 1.0
C11 A:FT2502 1.8 49.8 1.0
C10 A:FT2502 2.7 49.3 1.0
C12 A:FT2502 2.8 47.9 1.0
N A:ALA219 3.6 32.4 1.0
CB A:VAL222 3.8 34.0 1.0
O A:ALA219 3.9 34.5 1.0
CB A:ALA219 3.9 31.0 1.0
CG2 A:VAL222 3.9 34.1 1.0
C9 A:FT2502 4.0 49.7 1.0
CA A:ASN218 4.0 32.5 1.0
C13 A:FT2502 4.0 48.4 1.0
C A:ASN218 4.0 33.1 1.0
CG1 A:VAL222 4.1 33.1 1.0
CA A:ALA219 4.2 33.0 1.0
ND2 A:ASN218 4.2 29.3 1.0
CG A:MET281 4.4 24.8 1.0
SD A:MET281 4.4 33.5 1.0
C A:ALA219 4.5 33.3 1.0
C8 A:FT2502 4.5 49.2 1.0
N A:ASN218 4.6 31.9 1.0
O A:ALA217 4.9 31.6 1.0
O A:ASN218 4.9 34.0 1.0
C A:ALA217 5.0 31.6 1.0

Chlorine binding site 3 out of 6 in 3lt1

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Chlorine binding site 3 out of 6 in the Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:51.1
occ:0.70
 CL17 A:FT2502 0.0 51.1 0.7
C9 A:FT2502 1.8 49.7 1.0
C10 A:FT2502 2.7 49.3 1.0
C8 A:FT2502 2.8 49.2 1.0
O7 A:FT2502 3.1 49.1 1.0
CB A:ALA319 3.3 38.3 1.0
O5D A:NAD501 3.5 41.6 1.0
C3D A:NAD501 3.5 37.7 1.0
C5B A:NAD501 3.6 44.6 1.0
CB A:ALA217 3.6 30.0 1.0
O A:ALA217 3.7 31.6 1.0
C2D A:NAD501 3.8 36.9 1.0
N A:ALA217 3.9 29.6 1.0
C11 A:FT2502 4.0 49.8 1.0
C13 A:FT2502 4.1 48.4 1.0
O3 A:NAD501 4.1 45.0 0.9
CA A:ALA217 4.1 31.0 1.0
O2D A:NAD501 4.1 35.3 1.0
C A:ALA217 4.2 31.6 1.0
O5B A:NAD501 4.3 46.0 1.0
O3D A:NAD501 4.4 38.8 1.0
C1 A:FT2502 4.4 51.1 1.0
PN A:NAD501 4.5 40.7 1.0
O A:HOH505 4.5 59.1 1.0
C5D A:NAD501 4.5 38.0 1.0
C12 A:FT2502 4.6 47.9 1.0
C4D A:NAD501 4.6 40.0 1.0
C A:LEU216 4.7 29.2 1.0
PA A:NAD501 4.8 44.4 1.0
O1A A:NAD501 4.8 45.1 1.0
CA A:ALA319 4.8 39.2 1.0
O1N A:NAD501 4.8 43.7 1.0
C4B A:NAD501 4.9 44.1 1.0
O4B A:NAD501 4.9 42.7 1.0

Chlorine binding site 4 out of 6 in 3lt1

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Chlorine binding site 4 out of 6 in the Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:56.9
occ:0.70
 CL15 B:FT2602 0.0 56.9 0.7
C14 B:FT2602 1.7 55.8 1.0
C4 B:FT2602 2.6 54.8 1.0
O7N B:NAD601 2.9 39.3 1.0
C5 B:FT2602 2.9 52.7 1.0
CD1 B:ILE369 3.4 37.5 1.0
CA B:PRO314 3.5 25.6 1.0
CB B:PRO314 3.5 25.6 1.0
C7N B:NAD601 3.8 37.8 1.0
C3 B:FT2602 3.8 52.7 1.0
C4N B:NAD601 3.9 35.1 1.0
CE2 B:PHE368 4.2 44.5 1.0
CE1 B:TYR267 4.2 25.3 1.0
C6 B:FT2602 4.3 52.8 1.0
C3N B:NAD601 4.3 36.3 1.0
CZ B:TYR267 4.3 26.2 1.0
N B:PRO314 4.3 25.7 1.0
OH B:TYR267 4.5 25.6 1.0
N B:LEU315 4.5 26.4 1.0
C B:PRO314 4.6 26.9 1.0
CB B:ALA372 4.6 31.4 1.0
CD1 B:TYR267 4.7 22.5 1.0
CZ B:PHE368 4.8 44.2 1.0
CG1 B:ILE369 4.8 36.7 1.0
O B:GLY313 4.8 23.5 1.0
N7N B:NAD601 4.9 35.0 1.0
CG B:PRO314 4.9 26.3 1.0
C B:GLY313 4.9 24.8 1.0
CE2 B:TYR267 4.9 26.3 1.0
C2 B:FT2602 4.9 52.4 1.0

Chlorine binding site 5 out of 6 in 3lt1

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Chlorine binding site 5 out of 6 in the Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:58.4
occ:1.00
 CL16 B:FT2602 0.0 58.4 1.0
C11 B:FT2602 1.8 56.8 1.0
C10 B:FT2602 2.7 56.6 1.0
C12 B:FT2602 2.8 54.8 1.0
N B:ALA219 3.4 31.1 1.0
CB B:ALA219 3.8 29.5 1.0
CB B:VAL222 3.8 28.9 1.0
CG1 B:VAL222 3.9 26.5 1.0
O B:ALA219 3.9 32.3 1.0
CA B:ASN218 3.9 31.7 1.0
C B:ASN218 3.9 31.1 1.0
C9 B:FT2602 4.0 56.9 1.0
ND2 B:ASN218 4.0 38.9 1.0
C13 B:FT2602 4.0 53.6 1.0
CG2 B:VAL222 4.1 27.4 1.0
CA B:ALA219 4.1 31.0 1.0
CG B:MET281 4.2 27.3 1.0
SD B:MET281 4.4 32.9 1.0
C B:ALA219 4.5 31.6 1.0
C8 B:FT2602 4.5 54.6 1.0
N B:ASN218 4.5 30.5 1.0
O B:ASN218 4.8 30.9 1.0
O B:ALA217 4.9 30.1 1.0
C B:ALA217 4.9 29.6 1.0
CG B:ASN218 5.0 37.5 1.0

Chlorine binding site 6 out of 6 in 3lt1

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Chlorine binding site 6 out of 6 in the Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Enoyl-Acp Reductase From Plasmodium Falciparum (Pfenr) in Complex with Triclosan Variant T2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:61.8
occ:0.60
 CL17 B:FT2602 0.0 61.8 0.6
C9 B:FT2602 1.8 56.9 1.0
C10 B:FT2602 2.7 56.6 1.0
C8 B:FT2602 2.8 54.6 1.0
O7 B:FT2602 3.0 54.1 1.0
O5D B:NAD601 3.4 44.0 1.0
CB B:ALA217 3.5 27.4 1.0
CB B:ALA319 3.5 34.8 1.0
C3D B:NAD601 3.6 38.7 1.0
O B:ALA217 3.6 30.1 1.0
C2D B:NAD601 3.7 38.5 1.0
N B:ALA217 3.8 27.4 1.0
C5B B:NAD601 3.8 49.1 1.0
C11 B:FT2602 4.0 56.8 1.0
O B:HOH36 4.0 51.4 1.0
CA B:ALA217 4.0 28.4 1.0
C B:ALA217 4.1 29.6 1.0
C13 B:FT2602 4.1 53.6 1.0
O3 B:NAD601 4.1 46.5 1.0
O2D B:NAD601 4.1 37.0 1.0
C5D B:NAD601 4.2 40.1 1.0
O5B B:NAD601 4.4 49.2 1.0
C1 B:FT2602 4.4 53.9 1.0
PN B:NAD601 4.4 41.4 1.0
C4D B:NAD601 4.5 38.9 1.0
O3D B:NAD601 4.6 38.2 1.0
C12 B:FT2602 4.6 54.8 1.0
C B:LEU216 4.6 27.2 1.0
O1N B:NAD601 4.9 43.7 1.0
PA B:NAD601 4.9 46.9 1.0

Reference:

K.Maity, S.P.Bhargav, B.Sankaran, N.Surolia, A.Surolia, K.Suguna. X-Ray Crystallographic Analysis of the Complexes of Enoyl Acyl Carrier Protein Reductase of Plasmodium Falciparum with Triclosan Variants to Elucidate the Importance of Different Functional Groups in Enzyme Inhibition Iubmb Life V. 62 467 2010.
ISSN: ISSN 1521-6543
PubMed: 20503440
DOI: 10.1002/IUB.327
Page generated: Sat Jul 20 23:38:36 2024

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