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Chlorine in PDB 3azb: Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11

Protein crystallography data

The structure of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11, PDB code: 3azb 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) 41.85 / 2.60
Space group I 41 1
Cell size a, b, c (Å), α, β, γ (°) 217.050, 217.050, 157.330, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 26.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11 (pdb code 3azb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11, PDB code: 3azb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 3azb

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Chlorine binding site 1 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


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 NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1

b:54.2
occ:1.00
 CL19 D:KM11 0.0 54.2 1.0
C12 D:KM11 1.8 53.2 1.0
O D:ASN167 2.7 59.2 1.0
C11 D:KM11 2.8 53.2 1.0
C13 D:KM11 2.8 52.8 1.0
C18 D:KM11 3.0 53.1 1.0
CD2 D:LEU96 3.1 35.6 1.0
CD D:PRO97 3.4 35.1 1.0
CD1 D:LEU158 3.9 49.9 1.0
C D:ASN167 3.9 59.0 1.0
CE1 D:HIS98 3.9 35.1 1.0
C10 D:KM11 4.1 53.3 1.0
C14 D:KM11 4.1 52.6 1.0
N D:PHE169 4.2 57.0 1.0
CB D:PHE169 4.2 56.7 1.0
CG D:PRO97 4.3 35.1 1.0
CA D:LEU96 4.3 35.8 1.0
CG D:LEU96 4.3 35.6 1.0
C17 D:KM11 4.4 53.3 1.0
ND1 D:HIS98 4.4 33.8 1.0
CB D:LEU96 4.5 35.3 1.0
C9 D:KM11 4.6 52.8 1.0
N D:PRO97 4.7 35.3 1.0
CA D:ASN167 4.7 59.4 1.0
O D:ILE95 4.7 36.1 1.0
CA D:PHE169 4.8 56.5 1.0
CB D:ASN167 4.8 59.5 1.0
N D:LEU168 4.9 58.1 1.0
O D:GLY154 4.9 42.4 1.0
CG D:LEU158 4.9 49.4 1.0
CG D:PHE169 5.0 57.5 1.0

Chlorine binding site 2 out of 10 in 3azb

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Chlorine binding site 2 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


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 NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1

b:56.0
occ:1.00
 CL20 D:KM11 0.0 56.0 1.0
C4 D:KM11 1.8 52.9 1.0
C5 D:KM11 2.8 52.7 1.0
C3 D:KM11 2.8 51.7 1.0
CG2 C:ILE139 4.0 34.3 1.0
O C:MET140 4.0 34.6 1.0
CD2 D:LEU170 4.1 49.3 1.0
CD1 D:LEU170 4.1 49.0 1.0
C6 D:KM11 4.1 52.5 1.0
C2 D:KM11 4.1 52.0 1.0
N C:GLY142 4.4 34.3 1.0
CG D:LEU170 4.4 50.8 1.0
O D:PHE171 4.4 50.8 1.0
CB D:LEU170 4.4 52.3 1.0
C1 D:KM11 4.6 52.3 1.0
CA C:GLY142 4.7 34.1 1.0
NE2 C:GLN145 4.9 35.1 1.0
CA C:PRO182 4.9 40.8 1.0
CB C:TRP179 4.9 45.2 1.0
CG C:TRP179 5.0 44.6 1.0

Chlorine binding site 3 out of 10 in 3azb

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Chlorine binding site 3 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


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 NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl2

b:49.2
occ:0.60
 CL19 G:KM12 0.0 49.2 0.6
C12 G:KM12 1.8 46.6 0.8
CA G:GLY154 2.3 42.2 1.0
C13 G:KM12 2.7 46.6 1.0
C11 G:KM12 2.7 46.8 0.8
C18 G:KM12 2.9 46.5 1.0
N G:GLY154 3.1 41.6 1.0
C G:GLY154 3.2 42.8 1.0
O G:ALA150 3.5 36.6 1.0
O G:GLY154 3.7 43.3 1.0
O G:GLN151 3.9 39.0 1.0
CD2 G:LEU96 3.9 36.1 1.0
N G:ILE155 4.0 43.2 1.0
C14 G:KM12 4.0 45.4 1.0
C10 G:KM12 4.0 45.1 1.0
C17 G:KM12 4.3 46.3 1.0
CA G:GLN151 4.3 38.3 1.0
C G:ALA153 4.3 41.0 1.0
CB G:PHE169 4.4 57.3 1.0
C G:GLN151 4.4 38.6 1.0
CE2 G:PHE226 4.5 54.6 1.0
C G:ALA150 4.5 36.8 1.0
C9 G:KM12 4.5 44.2 1.0
CZ G:PHE226 4.6 55.4 1.0
CG G:PHE169 4.9 58.2 1.0
N G:GLN151 4.9 37.4 1.0
O G:ALA153 4.9 41.1 1.0
CD2 G:PHE226 5.0 54.1 1.0

Chlorine binding site 4 out of 10 in 3azb

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Chlorine binding site 4 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


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 NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl2

b:45.1
occ:0.80
 CL20 G:KM12 0.0 45.1 0.8
C4 G:KM12 1.8 42.1 1.0
C3 G:KM12 2.7 41.6 1.0
C5 G:KM12 2.8 41.2 1.0
CG2 H:ILE139 2.9 35.4 1.0
O H:HOH581 3.2 35.8 1.0
O H:MET140 3.9 34.1 1.0
CD2 G:LEU170 4.0 55.3 1.0
C2 G:KM12 4.0 40.8 1.0
C6 G:KM12 4.1 40.7 1.0
CD1 G:LEU170 4.3 56.5 1.0
CB H:ILE139 4.4 35.8 1.0
CA H:PRO182 4.5 41.2 1.0
CG G:LEU170 4.5 55.4 1.0
C1 G:KM12 4.6 40.8 1.0
CB G:LEU170 4.7 54.9 1.0
CB H:PRO182 4.8 41.3 1.0
CE1 H:HIS133 4.9 37.2 1.0
N H:GLY142 4.9 34.7 1.0
NE2 H:GLN145 4.9 34.5 1.0
C H:MET140 4.9 34.5 1.0

Chlorine binding site 5 out of 10 in 3azb

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Chlorine binding site 5 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


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 NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl3

b:38.1
occ:0.70
 CL19 H:KM13 0.0 38.1 0.7
C12 H:KM13 1.8 40.7 0.7
CA H:GLY154 2.5 41.8 1.0
C13 H:KM13 2.7 41.6 0.7
C18 H:KM13 2.8 41.4 0.7
C11 H:KM13 2.8 41.2 0.7
C H:GLY154 3.4 42.2 1.0
N H:GLY154 3.5 41.5 1.0
O H:GLY154 3.9 42.2 1.0
C14 H:KM13 4.0 41.4 0.7
CB H:PHE169 4.0 56.1 1.0
C10 H:KM13 4.1 41.8 0.7
O H:ALA150 4.1 37.9 1.0
C17 H:KM13 4.2 41.2 0.7
CD2 H:LEU96 4.2 35.9 1.0
CE1 H:PHE226 4.3 53.1 1.0
N H:ILE155 4.3 42.6 1.0
CG H:PHE169 4.4 57.1 1.0
O H:GLN151 4.4 39.0 1.0
C9 H:KM13 4.6 42.0 0.7
CZ H:PHE226 4.6 53.7 1.0
CD1 H:PHE169 4.7 57.8 1.0
CD1 H:PHE226 4.7 53.5 1.0
C H:ALA153 4.7 40.8 1.0
CD1 H:LEU158 4.7 49.3 1.0
CA H:GLN151 5.0 38.4 1.0
N15 H:KM13 5.0 41.7 0.7

Chlorine binding site 6 out of 10 in 3azb

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Chlorine binding site 6 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


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 NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl3

b:44.8
occ:0.70
 CL20 H:KM13 0.0 44.8 0.7
C4 H:KM13 1.8 40.9 0.8
C5 H:KM13 2.8 39.7 0.8
C3 H:KM13 2.8 39.3 0.8
CG2 G:ILE139 3.1 35.4 1.0
C6 H:KM13 4.1 38.3 1.0
C2 H:KM13 4.1 38.5 1.0
CB H:LEU170 4.2 54.1 1.0
CB G:PRO182 4.4 41.4 1.0
CB G:ILE139 4.5 35.5 1.0
CA G:PRO182 4.5 41.3 1.0
CA H:LEU170 4.5 53.9 1.0
O G:MET140 4.5 35.2 1.0
C1 H:KM13 4.6 38.1 1.0
N H:PHE171 4.8 52.9 1.0
CD1 G:ILE139 4.9 36.8 1.0
CG G:PRO182 4.9 41.2 1.0
CG1 G:ILE139 5.0 35.4 1.0

Chlorine binding site 7 out of 10 in 3azb

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Chlorine binding site 7 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


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 NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl4

b:54.9
occ:0.90
 CL19 J:KM14 0.0 54.9 0.9
C12 J:KM14 1.8 52.6 0.9
CA J:GLY154 2.4 41.9 1.0
C11 J:KM14 2.7 52.3 0.9
C13 J:KM14 2.8 52.8 0.9
N J:GLY154 2.9 41.3 1.0
C18 J:KM14 3.0 52.8 0.9
O J:ALA150 3.3 37.1 1.0
C J:GLY154 3.5 42.5 1.0
O J:GLN151 3.8 38.0 1.0
C10 J:KM14 4.0 51.5 0.9
C14 J:KM14 4.0 52.4 0.9
C J:ALA150 4.1 36.8 1.0
CA J:GLN151 4.1 37.8 1.0
N J:ILE155 4.2 42.6 1.0
O J:GLY154 4.2 42.6 1.0
C J:ALA153 4.2 40.6 1.0
CD2 J:LEU96 4.2 36.0 1.0
C J:GLN151 4.3 38.1 1.0
C17 J:KM14 4.4 53.0 0.9
CE1 J:PHE226 4.4 46.7 1.0
CB J:PHE169 4.5 55.8 1.0
CZ J:PHE226 4.5 46.0 1.0
C9 J:KM14 4.6 51.3 0.9
N J:GLN151 4.6 37.1 1.0
CD1 J:PHE226 4.9 46.6 1.0
O J:ALA153 4.9 40.8 1.0

Chlorine binding site 8 out of 10 in 3azb

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Chlorine binding site 8 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


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 NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl4

b:53.3
occ:0.70
 CL20 J:KM14 0.0 53.3 0.7
C4 J:KM14 1.8 50.9 0.8
CG2 I:ILE139 2.3 35.6 1.0
C5 J:KM14 2.7 50.4 0.9
C3 J:KM14 2.8 49.9 0.9
CB I:ILE139 3.7 35.2 1.0
C6 J:KM14 4.0 48.7 1.0
CD1 J:LEU170 4.0 53.9 1.0
O I:MET140 4.0 34.4 1.0
C2 J:KM14 4.1 49.5 0.9
CD2 J:LEU170 4.1 53.9 1.0
CG1 I:ILE139 4.2 35.5 1.0
CD1 I:ILE139 4.4 36.1 1.0
CE1 I:HIS133 4.4 35.8 1.0
CG J:LEU170 4.4 53.6 1.0
CB I:PRO182 4.5 41.1 1.0
C1 J:KM14 4.6 48.8 1.0
CB J:LEU170 4.6 53.7 1.0
C I:ILE139 4.8 34.6 1.0
CA I:PRO182 4.8 40.9 1.0
CA I:ILE139 4.8 35.2 1.0
C I:MET140 4.8 34.2 1.0

Chlorine binding site 9 out of 10 in 3azb

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Chlorine binding site 9 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
P:Cl5

b:51.3
occ:1.00
 CL19 P:KM15 0.0 51.3 1.0
C12 P:KM15 1.8 48.2 1.0
CA P:GLY154 2.2 43.3 1.0
N P:GLY154 2.7 43.0 1.0
C11 P:KM15 2.7 48.1 1.0
C13 P:KM15 2.7 48.5 1.0
C18 P:KM15 3.0 47.6 1.0
O P:ALA150 3.3 38.4 1.0
C P:GLY154 3.6 43.8 1.0
C P:ALA153 3.7 42.7 1.0
C10 P:KM15 4.0 48.9 1.0
C14 P:KM15 4.0 48.8 1.0
CE1 P:PHE226 4.2 52.5 1.0
O P:GLY154 4.2 43.8 1.0
CD1 P:PHE226 4.3 52.0 1.0
O P:ALA153 4.3 43.2 1.0
C17 P:KM15 4.4 46.1 1.0
CB P:PHE169 4.4 58.5 1.0
CZ P:PHE226 4.4 52.2 1.0
N P:ILE155 4.5 44.1 1.0
C P:ALA150 4.5 38.5 1.0
C9 P:KM15 4.5 48.9 1.0
O P:GLN151 4.6 40.4 1.0
CG P:PHE226 4.6 52.3 1.0
CE2 P:PHE226 4.7 51.7 1.0
CA P:ALA153 4.7 42.1 1.0
CB P:ALA153 4.8 42.2 1.0
CD2 P:PHE226 4.8 52.2 1.0
CG P:PHE169 4.9 59.2 1.0
CA P:GLN151 4.9 39.6 1.0
C P:GLN151 4.9 40.0 1.0

Chlorine binding site 10 out of 10 in 3azb

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Chlorine binding site 10 out of 10 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91-11 within 5.0Å range:
probe atom residue distance (Å) B Occ
P:Cl5

b:53.1
occ:1.00
 CL20 P:KM15 0.0 53.1 1.0
C4 P:KM15 1.8 51.4 1.0
C5 P:KM15 2.8 50.5 1.0
C3 P:KM15 2.8 51.5 1.0
CG2 O:ILE139 2.9 36.5 1.0
O O:MET140 3.4 36.7 1.0
CD2 P:LEU170 3.7 50.3 1.0
CB O:ILE139 4.0 36.9 1.0
C6 P:KM15 4.1 50.9 1.0
C2 P:KM15 4.1 50.5 1.0
CD1 P:LEU170 4.2 49.9 1.0
CE1 O:HIS133 4.2 37.3 1.0
C O:MET140 4.3 36.3 1.0
CG P:LEU170 4.4 51.9 1.0
N O:GLY142 4.4 36.1 1.0
O O:ILE139 4.6 37.0 1.0
C1 P:KM15 4.6 51.6 1.0
CB P:LEU170 4.6 53.7 1.0
C O:ILE139 4.6 36.9 1.0
CA O:PRO141 4.7 36.2 1.0
C O:PRO141 4.8 36.0 1.0
N O:MET140 4.9 36.6 1.0
N O:PRO141 4.9 36.3 1.0
CA O:ILE139 5.0 37.1 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 16:12:17 2024

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