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Chlorine in PDB 3aza: Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10

Protein crystallography data

The structure of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10, PDB code: 3aza was solved by K.Maity, B.S.Venkata, N.Kapoor, 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) 51.91 / 2.70
Space group I 41 1
Cell size a, b, c (Å), α, β, γ (°) 219.210, 219.210, 156.630, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 27.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 (pdb code 3aza). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10, PDB code: 3aza:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3aza

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Chlorine binding site 1 out of 8 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:54.8
occ:0.70
 CL19 B:KM02 0.0 54.8 0.7
C12 B:KM02 1.8 53.5 0.8
C13 B:KM02 2.8 50.4 0.8
C11 B:KM02 2.8 52.8 1.0
CB B:PHE169 3.0 59.2 1.0
C18 B:KM02 3.0 51.2 0.8
CA B:GLY154 3.9 44.7 1.0
C14 B:KM02 4.1 48.0 1.0
C10 B:KM02 4.1 49.8 1.0
CA B:PHE169 4.1 59.4 1.0
C B:PHE169 4.4 58.9 1.0
C17 B:KM02 4.4 47.4 1.0
N B:PHE169 4.5 59.9 1.0
O B:PHE169 4.6 59.4 1.0
C9 B:KM02 4.6 47.6 1.0
O B:ALA150 4.6 38.3 1.0
CD1 B:PHE226 4.7 49.9 1.0
N B:GLY154 4.7 44.4 1.0
CE1 B:PHE226 4.7 48.0 1.0
CE1 B:HIS98 4.8 36.7 1.0
C B:GLY154 4.8 45.6 1.0
CG B:PHE226 4.9 49.4 1.0
N B:LEU170 4.9 58.0 1.0
O B:GLY154 5.0 45.8 1.0
CZ B:PHE226 5.0 45.8 1.0

Chlorine binding site 2 out of 8 in 3aza

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Chlorine binding site 2 out of 8 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl3

b:60.0
occ:1.00
 CL19 C:KM03 0.0 60.0 1.0
C12 C:KM03 1.8 57.4 1.0
C13 C:KM03 2.8 55.6 1.0
C11 C:KM03 2.8 58.4 1.0
C18 C:KM03 3.1 55.4 1.0
CB C:PHE169 3.3 59.5 1.0
CA C:GLY154 3.7 44.6 1.0
O C:ALA150 4.0 37.9 1.0
CG C:PHE169 4.1 61.2 1.0
C14 C:KM03 4.1 55.3 1.0
C10 C:KM03 4.1 57.1 1.0
CD1 C:PHE169 4.2 61.0 1.0
CE1 C:PHE226 4.2 47.2 1.0
CD1 C:PHE226 4.4 45.6 1.0
N C:GLY154 4.4 43.7 1.0
CZ C:PHE226 4.4 45.5 1.0
C17 C:KM03 4.5 55.8 1.0
CA C:PHE169 4.5 59.7 1.0
C9 C:KM03 4.6 57.1 1.0
C C:PHE169 4.6 58.8 1.0
CG C:PHE226 4.8 45.6 1.0
O C:PHE169 4.8 58.8 1.0
C C:GLY154 4.8 45.3 1.0
CE2 C:PHE226 4.8 44.5 1.0
CE1 C:HIS98 4.9 36.6 1.0
CD2 C:PHE226 4.9 45.8 1.0
CD2 C:LEU96 5.0 38.1 1.0

Chlorine binding site 3 out of 8 in 3aza

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Chlorine binding site 3 out of 8 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1

b:59.8
occ:1.00
 CL19 D:KM01 0.0 59.8 1.0
C12 D:KM01 1.8 58.1 1.0
C13 D:KM01 2.8 55.9 1.0
C11 D:KM01 2.8 59.5 1.0
C18 D:KM01 3.0 58.2 1.0
CB D:PHE169 3.4 61.3 1.0
CA D:GLY154 3.6 44.8 1.0
CE1 D:PHE226 4.0 31.5 1.0
C14 D:KM01 4.1 54.2 1.0
C10 D:KM01 4.1 55.9 1.0
CD1 D:PHE226 4.2 34.2 1.0
O D:ALA150 4.3 38.1 1.0
CG D:PHE169 4.3 63.3 1.0
C17 D:KM01 4.4 56.4 1.0
CA D:PHE169 4.4 60.6 1.0
N D:GLY154 4.5 44.2 1.0
C D:GLY154 4.5 45.4 1.0
C9 D:KM01 4.6 53.4 1.0
O D:PHE169 4.6 59.2 1.0
CD2 D:LEU96 4.6 38.3 1.0
CE1 D:HIS98 4.6 36.6 1.0
C D:PHE169 4.6 59.5 1.0
N D:PHE169 4.7 61.1 1.0
O D:GLY154 4.8 45.6 1.0
CD2 D:PHE169 4.8 65.5 1.0

Chlorine binding site 4 out of 8 in 3aza

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Chlorine binding site 4 out of 8 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 within 5.0Å range:
probe atom residue distance (Å) B Occ
M:Cl4

b:53.8
occ:1.00
 CL19 M:KM04 0.0 53.8 1.0
C12 M:KM04 1.8 49.9 1.0
C13 M:KM04 2.8 49.6 1.0
C11 M:KM04 2.8 51.5 1.0
C18 M:KM04 3.0 50.2 1.0
CB M:PHE169 3.3 60.0 1.0
CA M:GLY154 3.6 45.4 1.0
C14 M:KM04 4.1 50.5 1.0
C10 M:KM04 4.1 52.2 1.0
CG M:PHE169 4.2 61.3 1.0
CA M:PHE169 4.3 59.8 1.0
CD2 M:LEU96 4.4 39.9 1.0
C17 M:KM04 4.4 52.6 1.0
CE1 M:HIS98 4.5 34.6 1.0
N M:GLY154 4.5 44.8 1.0
N M:PHE169 4.6 60.1 1.0
C M:GLY154 4.6 46.0 1.0
O M:PHE169 4.6 58.9 1.0
CZ M:PHE226 4.6 55.4 1.0
C M:PHE169 4.6 58.9 1.0
C9 M:KM04 4.6 50.7 1.0
O M:ALA150 4.6 39.1 1.0
CE2 M:PHE226 4.7 54.7 1.0
CD2 M:PHE169 4.8 62.2 1.0
CE1 M:PHE226 4.8 55.6 1.0
O M:GLY154 4.9 46.0 1.0
O M:ASN167 4.9 62.1 1.0
O M:GLN151 5.0 40.2 1.0
CD1 M:PHE169 5.0 61.7 1.0

Chlorine binding site 5 out of 8 in 3aza

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Chlorine binding site 5 out of 8 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Cl5

b:50.4
occ:1.00
 CL19 O:KM05 0.0 50.4 1.0
C12 O:KM05 1.8 49.5 1.0
C13 O:KM05 2.7 49.7 1.0
C11 O:KM05 2.8 48.4 1.0
CB O:PHE169 2.9 59.9 1.0
C18 O:KM05 2.9 50.3 1.0
CG O:PHE169 3.8 61.2 1.0
CA O:GLY154 3.8 45.2 1.0
C14 O:KM05 4.0 47.4 1.0
CA O:PHE169 4.0 59.8 1.0
C10 O:KM05 4.1 47.0 1.0
C O:PHE169 4.2 59.0 1.0
CD1 O:PHE169 4.2 62.0 1.0
O O:PHE169 4.2 59.2 1.0
C17 O:KM05 4.3 50.3 1.0
O O:ALA150 4.4 39.0 1.0
N O:PHE169 4.5 60.3 1.0
N O:GLY154 4.5 44.9 1.0
C9 O:KM05 4.6 45.0 1.0
CD2 O:PHE169 4.7 62.2 1.0
CD1 O:PHE226 4.8 48.5 1.0
CE1 O:PHE226 4.8 47.5 1.0
C O:GLY154 4.8 45.9 1.0
N O:LEU170 5.0 57.7 1.0
CE1 O:HIS98 5.0 34.9 1.0

Chlorine binding site 6 out of 8 in 3aza

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Chlorine binding site 6 out of 8 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 within 5.0Å range:
probe atom residue distance (Å) B Occ
P:Cl6

b:53.6
occ:1.00
 CL19 P:KM06 0.0 53.6 1.0
C12 P:KM06 1.8 56.5 1.0
C13 P:KM06 2.8 57.4 1.0
C11 P:KM06 2.8 55.7 1.0
C18 P:KM06 3.0 58.7 1.0
CB P:PHE169 3.2 59.9 1.0
CE1 P:PHE226 3.6 50.0 1.0
CA P:GLY154 3.7 45.5 1.0
CD1 P:PHE226 3.9 49.6 1.0
CG P:PHE169 4.1 61.2 1.0
C14 P:KM06 4.1 53.8 1.0
C10 P:KM06 4.1 56.0 1.0
CA P:PHE169 4.2 59.7 1.0
C17 P:KM06 4.4 58.0 1.0
O P:PHE169 4.5 59.1 1.0
C P:PHE169 4.5 59.0 1.0
N P:PHE169 4.5 60.3 1.0
CE1 P:HIS98 4.5 34.7 1.0
CD2 P:LEU96 4.6 40.1 1.0
N P:GLY154 4.6 44.9 1.0
CZ P:PHE226 4.6 46.9 1.0
C9 P:KM06 4.6 54.3 1.0
O P:ALA150 4.6 39.4 1.0
CD2 P:PHE169 4.7 62.2 1.0
C P:GLY154 4.7 46.0 1.0
CD1 P:PHE169 4.8 61.9 1.0
O P:ASN167 4.9 62.2 1.0

Chlorine binding site 7 out of 8 in 3aza

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Chlorine binding site 7 out of 8 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 within 5.0Å range:
probe atom residue distance (Å) B Occ
Q:Cl7

b:55.6
occ:1.00
 CL19 Q:KM07 0.0 55.6 1.0
C12 Q:KM07 1.8 54.2 1.0
C13 Q:KM07 2.8 52.8 1.0
C11 Q:KM07 2.8 53.0 1.0
CB Q:PHE169 2.8 59.9 1.0
C18 Q:KM07 3.0 53.0 1.0
CA Q:GLY154 3.8 45.5 1.0
CG Q:PHE169 3.8 61.2 1.0
CA Q:PHE169 3.9 59.7 1.0
C10 Q:KM07 4.1 51.3 1.0
C14 Q:KM07 4.1 52.8 1.0
C Q:PHE169 4.1 59.1 1.0
O Q:PHE169 4.1 59.2 1.0
N Q:PHE169 4.2 60.4 1.0
C17 Q:KM07 4.4 55.4 1.0
CD2 Q:PHE169 4.5 62.2 1.0
CD1 Q:PHE169 4.5 62.0 1.0
C9 Q:KM07 4.6 51.1 1.0
O Q:ALA150 4.6 39.0 1.0
N Q:GLY154 4.7 44.8 1.0
CE1 Q:HIS98 4.8 35.0 1.0
C Q:GLY154 4.8 46.0 1.0
O Q:ASN167 4.8 62.3 1.0
CD2 Q:LEU96 4.8 39.7 1.0
N Q:LEU170 4.9 57.8 1.0

Chlorine binding site 8 out of 8 in 3aza

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Chlorine binding site 8 out of 8 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-10 within 5.0Å range:
probe atom residue distance (Å) B Occ
U:Cl8

b:53.3
occ:1.00
 CL19 U:KM08 0.0 53.3 1.0
C12 U:KM08 1.8 57.7 1.0
C13 U:KM08 2.8 57.0 1.0
C11 U:KM08 2.8 56.5 1.0
C18 U:KM08 3.0 57.4 1.0
CB U:PHE169 3.3 60.4 1.0
CA U:GLY154 3.4 45.6 1.0
C14 U:KM08 4.1 56.3 1.0
C10 U:KM08 4.1 57.1 1.0
CD2 U:LEU96 4.2 39.6 1.0
CG U:PHE169 4.2 61.6 1.0
C U:GLY154 4.3 46.0 1.0
O U:PHE169 4.3 59.4 1.0
CA U:PHE169 4.4 60.2 1.0
N U:GLY154 4.4 45.2 1.0
C17 U:KM08 4.4 59.5 1.0
N U:PHE169 4.6 60.8 1.0
CE1 U:HIS98 4.6 39.8 1.0
O U:GLY154 4.6 45.9 1.0
C9 U:KM08 4.6 56.4 1.0
C U:PHE169 4.7 59.5 1.0
CD2 U:PHE169 4.7 62.7 1.0
O U:ALA150 4.8 40.3 1.0
O U:ASN167 4.9 62.3 1.0
O U:GLN151 4.9 42.1 1.0

Reference:

K.Maity, B.S.Venkata, N.Kapoor, N.Surolia, A.Surolia, K.Suguna. Structural Basis For the Functional and Inhibitory Mechanisms of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) of Plasmodium Falciparum J.Struct.Biol. V. 176 238 2011.
ISSN: ISSN 1047-8477
PubMed: 21843645
DOI: 10.1016/J.JSB.2011.07.018
Page generated: Sat Jul 20 16:12:12 2024

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