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Chlorine in PDB 3f4b: Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan

Enzymatic activity of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan

All present enzymatic activity of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan, PDB code: 3f4b was solved by J.C.Sacchettini, H.-C.Tsai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.33 / 2.49
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 64.339, 121.200, 87.832, 90.00, 108.97, 90.00
R / Rfree (%) 18.3 / 25.4

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan (pdb code 3f4b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan, PDB code: 3f4b:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 3f4b

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Chlorine binding site 1 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


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 Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:49.5
occ:1.00
 CL14 A:TCL400 0.0 49.5 1.0
C2 A:TCL400 1.8 50.5 1.0
C3 A:TCL400 2.7 52.1 1.0
C1 A:TCL400 2.8 54.4 1.0
CZ A:TYR252 3.5 52.8 1.0
O7N A:NAD450 3.5 50.4 1.0
CE1 A:TYR252 3.6 47.0 1.0
CE2 A:TYR252 3.8 49.4 1.0
CD1 A:TYR252 3.9 46.9 1.0
OH A:TYR252 3.9 53.5 1.0
C4N A:NAD450 4.0 45.3 1.0
CD1 A:ILE333 4.0 48.5 1.0
C4 A:TCL400 4.0 57.5 1.0
C6 A:TCL400 4.0 54.8 1.0
CD2 A:TYR252 4.1 47.4 1.0
CG A:TYR252 4.2 41.5 1.0
CE1 A:PHE332 4.2 63.6 1.0
C7N A:NAD450 4.3 50.8 1.0
C3N A:NAD450 4.4 52.5 1.0
CA A:PRO299 4.5 46.5 1.0
C5 A:TCL400 4.5 59.8 1.0
CZ A:PHE332 4.6 55.3 1.0
CB A:PRO299 4.7 49.4 1.0
C5N A:NAD450 4.7 47.9 1.0

Chlorine binding site 2 out of 12 in 3f4b

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Chlorine binding site 2 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


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 Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:74.5
occ:1.00
 CL15 A:TCL400 0.0 74.5 1.0
C11 A:TCL400 1.8 64.0 1.0
C10 A:TCL400 2.7 63.1 1.0
C12 A:TCL400 2.8 65.4 1.0
N A:GLY204 3.1 66.3 1.0
O A:GLY204 3.3 72.2 1.0
CA A:GLY204 3.7 64.2 1.0
C A:ASN203 3.8 61.2 1.0
C A:GLY204 3.9 68.1 1.0
CG1 A:VAL207 3.9 67.4 1.0
CA A:ASN203 3.9 61.0 1.0
C9 A:TCL400 4.0 58.0 1.0
C13 A:TCL400 4.1 59.8 1.0
OD1 A:ASN203 4.2 65.3 1.0
SD A:MET266 4.3 66.9 1.0
CB A:VAL207 4.3 64.1 1.0
CG A:MET266 4.5 57.8 1.0
C8 A:TCL400 4.5 59.2 1.0
N A:ASN203 4.5 55.9 1.0
O A:ASN203 4.8 59.0 1.0
O A:ALA202 4.9 61.3 1.0
CG2 A:VAL207 4.9 54.8 1.0
C A:ALA202 5.0 62.6 1.0

Chlorine binding site 3 out of 12 in 3f4b

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Chlorine binding site 3 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


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 Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:86.4
occ:1.00
 CL16 A:TCL400 0.0 86.4 1.0
C9 A:TCL400 1.8 58.0 1.0
C8 A:TCL400 2.7 59.2 1.0
C10 A:TCL400 2.7 63.1 1.0
O7 A:TCL400 2.9 63.0 1.0
CB A:ALA202 3.5 60.7 1.0
C2D A:NAD450 3.6 52.4 1.0
C3D A:NAD450 3.6 53.8 1.0
O5D A:NAD450 3.6 50.6 1.0
CB A:ALA304 3.7 57.9 1.0
O A:ALA202 3.7 61.3 1.0
O2D A:NAD450 3.8 51.9 1.0
O3 A:NAD450 3.9 62.1 1.0
N A:ALA202 4.0 58.4 1.0
C11 A:TCL400 4.0 64.0 1.0
C13 A:TCL400 4.0 59.8 1.0
C5B A:NAD450 4.1 66.5 1.0
CA A:ALA202 4.1 57.9 1.0
C A:ALA202 4.1 62.6 1.0
O A:HOH413 4.2 61.2 1.0
C5 A:TCL400 4.2 59.8 1.0
PN A:NAD450 4.4 52.6 1.0
O3D A:NAD450 4.5 48.5 1.0
C12 A:TCL400 4.5 65.4 1.0
O2N A:NAD450 4.6 56.0 1.0
C5D A:NAD450 4.7 48.9 1.0
C4D A:NAD450 4.7 53.8 1.0
O5B A:NAD450 4.8 61.9 1.0
C A:LEU201 4.8 55.0 1.0
O17 A:TCL400 4.9 54.3 1.0
O2A A:NAD450 4.9 58.3 1.0
PA A:NAD450 4.9 56.3 1.0

Chlorine binding site 4 out of 12 in 3f4b

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Chlorine binding site 4 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


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 Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:65.2
occ:1.00
 CL14 B:TCL500 0.0 65.2 1.0
C2 B:TCL500 1.8 60.8 1.0
C3 B:TCL500 2.7 68.6 1.0
C1 B:TCL500 2.8 57.8 1.0
O7N B:NAD550 3.5 65.8 1.0
CZ B:TYR252 3.6 53.5 1.0
CE1 B:TYR252 3.7 51.1 1.0
CE2 B:TYR252 3.9 57.3 1.0
CE1 B:PHE332 3.9 66.3 1.0
OH B:TYR252 4.0 56.2 1.0
CD1 B:TYR252 4.0 49.0 1.0
C4 B:TCL500 4.0 63.9 1.0
C6 B:TCL500 4.1 61.4 1.0
C7N B:NAD550 4.2 69.0 1.0
CD2 B:TYR252 4.2 51.4 1.0
CA B:PRO299 4.2 58.6 1.0
C4N B:NAD550 4.2 57.3 1.0
CG B:TYR252 4.3 46.4 1.0
CB B:PRO299 4.4 57.3 1.0
C3N B:NAD550 4.4 65.5 1.0
CD1 B:ILE333 4.5 60.6 1.0
C5 B:TCL500 4.6 67.0 1.0
CZ B:PHE332 4.6 69.1 1.0
CD1 B:PHE332 4.9 64.2 1.0
N B:PRO299 4.9 62.3 1.0

Chlorine binding site 5 out of 12 in 3f4b

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Chlorine binding site 5 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:84.2
occ:1.00
 CL15 B:TCL500 0.0 84.2 1.0
C11 B:TCL500 1.8 79.0 1.0
C12 B:TCL500 2.7 71.0 1.0
C10 B:TCL500 2.8 75.5 1.0
N B:GLY204 3.5 67.5 1.0
O B:GLY204 3.7 75.1 1.0
CG1 B:VAL207 3.8 69.4 1.0
CB B:VAL207 3.9 71.0 1.0
C13 B:TCL500 4.0 66.4 1.0
C9 B:TCL500 4.1 75.3 1.0
C B:ASN203 4.1 61.4 1.0
CA B:ASN203 4.1 68.2 1.0
CA B:GLY204 4.2 64.0 1.0
CG2 B:VAL207 4.2 58.4 1.0
SD B:MET266 4.3 69.7 1.0
C B:GLY204 4.4 72.8 1.0
OD1 B:ASN203 4.4 74.4 1.0
CG B:MET266 4.4 58.1 1.0
C8 B:TCL500 4.5 67.9 1.0
N B:ASN203 4.8 62.5 1.0
CE B:MET266 4.9 53.4 1.0

Chlorine binding site 6 out of 12 in 3f4b

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Chlorine binding site 6 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:90.7
occ:1.00
 CL16 B:TCL500 0.0 90.7 1.0
C9 B:TCL500 1.8 75.3 1.0
C10 B:TCL500 2.8 75.5 1.0
C8 B:TCL500 2.8 67.9 1.0
O7 B:TCL500 3.1 71.3 1.0
CB B:ALA202 3.3 62.7 1.0
O B:ALA202 3.3 70.1 1.0
C3D B:NAD550 3.5 65.8 1.0
CB B:ALA304 3.6 68.8 1.0
C2D B:NAD550 3.7 65.6 1.0
O5D B:NAD550 3.7 66.9 1.0
C B:ALA202 3.8 65.3 1.0
CA B:ALA202 3.9 65.5 1.0
O2D B:NAD550 4.0 61.3 1.0
N B:ALA202 4.0 68.5 1.0
C5B B:NAD550 4.0 75.5 1.0
C11 B:TCL500 4.1 79.0 1.0
O3 B:NAD550 4.1 77.4 1.0
C13 B:TCL500 4.1 66.4 1.0
O3D B:NAD550 4.4 62.2 1.0
C5 B:TCL500 4.5 67.0 1.0
C5D B:NAD550 4.5 66.3 1.0
C12 B:TCL500 4.6 71.0 1.0
C4D B:NAD550 4.6 62.4 1.0
PN B:NAD550 4.7 66.7 1.0
O5B B:NAD550 4.8 71.0 1.0
N B:ASN203 4.8 62.5 1.0
C B:LEU201 4.9 67.7 1.0
O2A B:NAD550 5.0 73.5 1.0
PA B:NAD550 5.0 74.2 1.0

Chlorine binding site 7 out of 12 in 3f4b

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Chlorine binding site 7 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl400

b:67.8
occ:1.00
 CL14 C:TCL400 0.0 67.8 1.0
C2 C:TCL400 1.8 57.2 1.0
C3 C:TCL400 2.7 63.1 1.0
C1 C:TCL400 2.8 60.5 1.0
CZ C:TYR252 3.6 58.9 1.0
O7N C:NAD450 3.6 63.2 1.0
CE1 C:TYR252 3.6 49.4 1.0
CD1 C:ILE333 3.7 64.7 1.0
CE2 C:TYR252 3.9 57.7 1.0
OH C:TYR252 4.0 58.9 1.0
CD1 C:TYR252 4.0 52.0 1.0
CE1 C:PHE332 4.0 72.5 1.0
C4 C:TCL400 4.0 70.4 1.0
C4N C:NAD450 4.1 61.6 1.0
C6 C:TCL400 4.1 64.9 1.0
CD2 C:TYR252 4.2 53.2 1.0
CG C:TYR252 4.3 53.4 1.0
C7N C:NAD450 4.4 68.7 1.0
CA C:PRO299 4.4 64.1 1.0
C3N C:NAD450 4.5 64.0 1.0
C5 C:TCL400 4.6 66.0 1.0
CB C:PRO299 4.7 60.0 1.0
CD1 C:PHE332 4.7 72.7 1.0
C5N C:NAD450 4.9 61.5 1.0
CZ C:PHE332 4.9 70.4 1.0
N C:PRO299 4.9 62.7 1.0

Chlorine binding site 8 out of 12 in 3f4b

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Chlorine binding site 8 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl400

b:80.3
occ:1.00
 CL15 C:TCL400 0.0 80.3 1.0
C11 C:TCL400 1.8 72.8 1.0
C10 C:TCL400 2.7 67.3 1.0
C12 C:TCL400 2.8 65.2 1.0
N C:GLY204 3.3 64.4 1.0
O C:GLY204 3.5 71.0 1.0
CA C:ASN203 3.8 65.7 1.0
C C:ASN203 3.9 64.7 1.0
CG1 C:VAL207 3.9 75.0 1.0
CB C:VAL207 4.0 63.2 1.0
C9 C:TCL400 4.0 69.1 1.0
C13 C:TCL400 4.1 65.5 1.0
SD C:MET266 4.1 68.7 1.0
CA C:GLY204 4.1 70.7 1.0
C C:GLY204 4.2 70.2 1.0
CG2 C:VAL207 4.3 68.2 1.0
C8 C:TCL400 4.5 73.4 1.0
N C:ASN203 4.5 66.7 1.0
ND2 C:ASN203 4.6 72.0 1.0
CG C:ASN203 4.7 70.9 1.0
CE C:MET266 4.8 62.8 1.0
O C:ASN203 4.9 63.8 1.0
CG C:MET266 4.9 68.4 1.0
CB C:ASN203 4.9 65.4 1.0

Chlorine binding site 9 out of 12 in 3f4b

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Chlorine binding site 9 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl400

b:90.9
occ:1.00
 CL16 C:TCL400 0.0 90.9 1.0
C9 C:TCL400 1.8 69.1 1.0
C10 C:TCL400 2.7 67.3 1.0
C8 C:TCL400 2.8 73.4 1.0
O7 C:TCL400 3.0 68.0 1.0
CB C:ALA304 3.4 70.6 1.0
O5D C:NAD450 3.6 71.3 1.0
CB C:ALA202 3.8 60.8 1.0
C2D C:NAD450 3.9 64.2 1.0
C5B C:NAD450 3.9 74.5 1.0
O C:ALA202 3.9 65.0 1.0
O3 C:NAD450 3.9 72.3 1.0
C3D C:NAD450 4.0 65.4 1.0
C11 C:TCL400 4.0 72.8 1.0
N C:ALA202 4.1 60.0 1.0
C13 C:TCL400 4.1 65.5 1.0
O2D C:NAD450 4.1 62.2 1.0
O C:HOH5 4.2 63.2 1.0
CA C:ALA202 4.3 61.4 1.0
C C:ALA202 4.3 63.7 1.0
PN C:NAD450 4.4 60.8 1.0
C5 C:TCL400 4.4 66.0 1.0
O5B C:NAD450 4.4 72.5 1.0
O2N C:NAD450 4.5 64.7 1.0
C12 C:TCL400 4.6 65.2 1.0
C5D C:NAD450 4.7 64.8 1.0
CA C:ALA304 4.9 74.0 1.0
PA C:NAD450 4.9 67.9 1.0
C4D C:NAD450 5.0 63.4 1.0

Chlorine binding site 10 out of 12 in 3f4b

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Chlorine binding site 10 out of 12 in the Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Plasmodium Berghei Enoyl-Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl500

b:64.4
occ:1.00
 CL14 D:TCL500 0.0 64.4 1.0
C2 D:TCL500 1.8 57.5 1.0
C3 D:TCL500 2.7 69.7 1.0
C1 D:TCL500 2.8 58.9 1.0
CZ D:TYR252 3.4 51.6 1.0
CE1 D:TYR252 3.6 46.5 1.0
CE2 D:TYR252 3.6 60.8 1.0
O7N D:NAD550 3.7 58.3 1.0
CE1 D:PHE332 3.8 73.9 1.0
OH D:TYR252 3.9 52.3 1.0
CD1 D:TYR252 3.9 49.5 1.0
CZ D:PHE332 3.9 71.7 1.0
C4N D:NAD550 4.0 58.0 1.0
CD2 D:TYR252 4.0 56.0 1.0
C4 D:TCL500 4.0 68.7 1.0
C6 D:TCL500 4.0 66.6 1.0
CG D:TYR252 4.1 53.9 1.0
C7N D:NAD550 4.3 64.5 1.0
C3N D:NAD550 4.4 63.3 1.0
CD1 D:ILE333 4.5 67.8 1.0
C5 D:TCL500 4.5 69.7 1.0
CE1 D:TYR262 4.6 54.2 1.0
CA D:PRO299 4.6 60.5 1.0
C5N D:NAD550 4.7 57.2 1.0
CD1 D:TYR262 4.8 53.9 1.0
CB D:PRO299 4.9 59.8 1.0

Reference:

M.Yu, T.R.Kumar, L.J.Nkrumah, A.Coppi, S.Retzlaff, C.D.Li, B.J.Kelly, P.A.Moura, V.Lakshmanan, J.S.Freundlich, J.C.Valderramos, C.Vilcheze, M.Siedner, J.H.Tsai, B.Falkard, A.B.Sidhu, L.A.Purcell, P.Gratraud, L.Kremer, A.P.Waters, G.Schiehser, D.P.Jacobus, C.J.Janse, A.Ager, W.R.Jacobs, J.C.Sacchettini, V.Heussler, P.Sinnis, D.A.Fidock. The Fatty Acid Biosynthesis Enzyme Fabi Plays A Key Role in the Development of Liver-Stage Malarial Parasites. Cell Host Microbe V. 4 567 2008.
ISSN: ISSN 1931-3128
PubMed: 19064257
DOI: 10.1016/J.CHOM.2008.11.001
Page generated: Sat Dec 12 09:41:05 2020

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