Chlorine in PDB 3az9: Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91

The structure of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91, PDB code: 3az9 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)	51.58 / 2.75
Space group	I 41 1
Cell size a, b, c (Å), α, β, γ (°)	216.680, 216.680, 156.740, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 28.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Chlorine atom in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91 (pdb code 3az9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 16 binding sites of Chlorine where determined in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91, PDB code: 3az9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2 b:39.2 occ:1.00 CL18 C:K912 0.0 39.2 1.0 C11 C:K912 1.8 35.9 1.0 C10 C:K912 2.8 35.9 1.0 C12 C:K912 2.8 34.8 1.0 C17 C:K912 3.0 35.6 1.0 CB C:PHE169 3.7 54.6 1.0 CA C:GLY154 3.7 39.8 1.0 O C:ALA150 3.8 34.3 1.0 CE1 C:PHE226 3.8 45.2 1.0 C9 C:K912 4.1 37.3 1.0 C13 C:K912 4.1 34.8 1.0 CE1 C:HIS98 4.2 31.9 1.0 CD1 C:PHE226 4.2 45.8 1.0 N C:GLY154 4.4 39.2 1.0 O C:PHE169 4.4 54.1 1.0 C16 C:K912 4.4 37.4 1.0 CA C:GLN151 4.5 35.3 1.0 C C:ALA150 4.6 34.2 1.0 CD2 C:LEU96 4.6 33.2 1.0 CZ C:PHE226 4.6 44.2 1.0 C8 C:K912 4.6 35.9 1.0 NE2 C:HIS98 4.6 31.4 1.0 CG C:PHE169 4.7 55.6 1.0 CA C:PHE169 4.7 54.3 1.0 C C:PHE169 4.7 53.5 1.0 C C:GLY154 4.8 40.5 1.0 N C:GLN151 4.9 34.9 1.0 O C:GLN151 4.9 35.4 1.0 CD1 C:PHE169 5.0 56.0 1.0

Chlorine binding site 2 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2 b:45.7 occ:1.00 CL20 C:K912 0.0 45.7 1.0 C4 C:K912 1.8 38.5 1.0 CD2 C:LEU170 2.7 47.6 1.0 C3 C:K912 2.7 39.5 1.0 C5 C:K912 2.8 37.4 1.0 CD1 C:LEU170 3.0 48.3 1.0 CG C:LEU170 3.1 49.9 1.0 CB C:LEU170 3.3 51.1 1.0 CG2 D:ILE139 3.8 32.6 1.0 O D:HOH278 4.0 34.8 1.0 C2 C:K912 4.0 39.5 1.0 CA C:LEU170 4.1 51.2 1.0 C6 C:K912 4.1 37.5 1.0 N C:PHE171 4.4 49.5 1.0 O C:PHE171 4.5 48.4 1.0 C1 C:K912 4.6 38.0 1.0 C C:LEU170 4.7 50.5 1.0 O D:MET140 4.8 32.2 1.0 CD1 D:ILE139 4.8 32.6 1.0 N D:GLY142 5.0 31.3 1.0 CE1 D:HIS133 5.0 33.8 1.0

Chlorine binding site 3 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1 b:38.7 occ:1.00 CL18 D:K911 0.0 38.7 1.0 C11 D:K911 1.8 36.5 1.0 C10 D:K911 2.8 36.2 1.0 C12 D:K911 2.8 34.7 1.0 C17 D:K911 3.0 36.7 1.0 CE1 D:HIS98 3.8 32.0 1.0 O D:ALA150 3.8 34.3 1.0 CB D:PHE169 3.9 54.9 1.0 CA D:GLY154 4.0 40.0 1.0 C9 D:K911 4.1 34.8 1.0 C13 D:K911 4.1 34.0 1.0 O D:PHE169 4.1 54.6 1.0 NE2 D:HIS98 4.2 31.7 1.0 CE1 D:PHE226 4.3 44.1 1.0 CA D:GLN151 4.3 35.3 1.0 C16 D:K911 4.4 36.4 1.0 CD2 D:LEU96 4.5 33.2 1.0 C D:ALA150 4.5 34.4 1.0 C8 D:K911 4.6 34.1 1.0 N D:GLY154 4.7 39.3 1.0 C D:PHE169 4.7 54.1 1.0 N D:GLN151 4.7 34.9 1.0 CD1 D:PHE226 4.7 44.4 1.0 CA D:PHE169 4.8 54.9 1.0 O D:GLN151 4.8 35.5 1.0 CG D:GLN151 4.8 35.2 1.0 ND1 D:HIS98 4.9 31.9 1.0 CG D:PHE169 4.9 56.0 1.0

Chlorine binding site 4 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1 b:41.9 occ:1.00 CL20 D:K911 0.0 41.9 1.0 C4 D:K911 1.8 35.9 1.0 C5 D:K911 2.8 32.5 1.0 C3 D:K911 2.8 38.3 1.0 CD1 D:LEU170 3.0 48.2 1.0 CB D:LEU170 3.2 50.9 1.0 CD2 D:LEU170 3.2 47.8 1.0 CG D:LEU170 3.2 50.0 1.0 O D:PHE171 3.8 48.3 1.0 O C:HOH259 4.0 32.2 1.0 C2 D:K911 4.1 36.1 1.0 C6 D:K911 4.1 32.3 1.0 CA D:LEU170 4.1 51.2 1.0 O C:HOH36 4.2 33.2 1.0 N D:PHE171 4.3 49.5 1.0 CG2 C:ILE139 4.4 32.6 1.0 C D:LEU170 4.5 50.5 1.0 C1 D:K911 4.6 32.8 1.0 C D:PHE171 4.8 48.3 1.0 CB C:TRP179 4.9 42.8 1.0 CA D:PHE171 5.0 48.8 1.0

Chlorine binding site 5 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl3 b:38.3 occ:1.00 CL18 E:K913 0.0 38.3 1.0 C11 E:K913 1.8 40.0 1.0 C12 E:K913 2.8 41.1 1.0 C10 E:K913 2.8 37.8 1.0 C17 E:K913 3.0 42.8 1.0 O E:PHE169 3.1 53.5 1.0 CB E:PHE169 3.5 54.7 1.0 CA E:GLY154 4.0 40.1 1.0 C E:PHE169 4.0 53.3 1.0 C9 E:K913 4.1 38.1 1.0 C13 E:K913 4.1 40.1 1.0 O E:ALA150 4.1 34.4 1.0 CE1 E:HIS98 4.2 31.9 1.0 CA E:PHE169 4.3 54.3 1.0 C16 E:K913 4.4 44.8 1.0 C8 E:K913 4.6 39.6 1.0 CE1 E:PHE226 4.6 47.0 1.0 CD1 E:PHE226 4.7 47.0 1.0 NE2 E:HIS98 4.7 31.3 1.0 N E:PHE169 4.7 54.5 1.0 CG E:PHE169 4.7 55.4 1.0 N E:GLY154 4.8 39.3 1.0 CD1 E:PHE169 4.9 57.0 1.0 CA E:GLN151 4.9 35.5 1.0 C E:ALA150 4.9 34.4 1.0 CD2 E:LEU96 4.9 33.0 1.0

Chlorine binding site 6 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl3 b:43.3 occ:1.00 CL20 E:K913 0.0 43.3 1.0 C4 E:K913 1.8 38.4 1.0 C3 E:K913 2.8 38.7 1.0 C5 E:K913 2.8 37.2 1.0 CD1 E:LEU170 2.9 48.4 1.0 CB E:LEU170 3.0 51.0 1.0 CG E:LEU170 3.2 49.9 1.0 CD2 E:LEU170 3.4 47.6 1.0 O E:PHE171 3.7 48.3 1.0 C2 E:K913 4.1 38.4 1.0 C6 E:K913 4.1 36.6 1.0 CA E:LEU170 4.1 51.2 1.0 N E:PHE171 4.1 49.6 1.0 CG2 F:ILE139 4.3 32.4 1.0 C E:LEU170 4.4 50.4 1.0 C1 E:K913 4.6 36.5 1.0 C E:PHE171 4.6 48.2 1.0 CA E:PHE171 4.9 48.8 1.0

Chlorine binding site 7 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ M:Cl4 b:39.8 occ:1.00 CL18 M:K914 0.0 39.8 1.0 C11 M:K914 1.8 37.0 1.0 C10 M:K914 2.7 38.4 1.0 C12 M:K914 2.8 35.3 1.0 C17 M:K914 3.1 36.6 1.0 CB M:PHE169 3.7 54.0 1.0 CA M:GLY154 3.8 39.8 1.0 O M:ALA150 3.9 34.2 1.0 C9 M:K914 4.0 37.6 1.0 C13 M:K914 4.1 34.9 1.0 CE1 M:HIS98 4.2 31.9 1.0 CE1 M:PHE226 4.4 48.6 1.0 C16 M:K914 4.5 37.7 1.0 N M:GLY154 4.5 39.1 1.0 CD1 M:PHE226 4.5 48.0 1.0 CA M:GLN151 4.5 35.4 1.0 C8 M:K914 4.6 36.0 1.0 NE2 M:HIS98 4.6 31.7 1.0 CD2 M:LEU96 4.6 34.0 1.0 CG M:PHE169 4.6 54.5 1.0 C M:ALA150 4.7 34.3 1.0 CA M:PHE169 4.7 53.6 1.0 C M:GLY154 4.8 40.3 1.0 C M:PHE169 4.8 52.8 1.0 O M:GLN151 4.9 35.6 1.0 O M:PHE169 4.9 52.4 1.0 N M:GLN151 5.0 34.8 1.0 CZ M:PHE226 5.0 48.6 1.0 N M:PHE169 5.0 54.2 1.0

Chlorine binding site 8 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ M:Cl4 b:39.4 occ:1.00 CL20 M:K914 0.0 39.4 1.0 C4 M:K914 1.8 39.8 1.0 C3 M:K914 2.7 40.0 1.0 C5 M:K914 2.8 37.8 1.0 O M:PHE171 2.8 48.8 1.0 CB M:LEU170 3.5 50.8 1.0 N M:PHE171 3.6 49.8 1.0 C M:PHE171 3.8 48.5 1.0 CD1 M:LEU170 3.9 48.6 1.0 CD2 M:LEU170 3.9 48.0 1.0 CG M:LEU170 3.9 50.0 1.0 C2 M:K914 4.0 39.3 1.0 C M:LEU170 4.0 50.6 1.0 C6 M:K914 4.1 36.3 1.0 CA M:LEU170 4.1 51.0 1.0 CA M:PHE171 4.1 48.9 1.0 CB M:PHE171 4.2 48.9 1.0 CB N:TRP179 4.3 43.0 1.0 C1 M:K914 4.6 37.1 1.0 CG N:TRP179 4.6 42.5 1.0 O M:LEU170 4.9 50.6 1.0 N M:ALA172 5.0 47.8 1.0 CD2 N:TRP179 5.0 42.3 1.0

Chlorine binding site 9 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl5 b:44.7 occ:1.00 CL18 N:K915 0.0 44.7 1.0 C11 N:K915 1.8 38.1 1.0 CE1 N:PHE169 2.4 53.0 1.0 CD1 N:PHE169 2.6 53.8 1.0 C12 N:K915 2.8 38.2 1.0 C10 N:K915 2.8 38.1 1.0 CZ N:PHE169 2.8 53.7 1.0 C17 N:K915 3.0 38.6 1.0 CG N:PHE169 3.1 54.0 1.0 CE2 N:PHE169 3.3 54.8 1.0 CD2 N:PHE169 3.4 55.0 1.0 O N:ALA150 3.9 34.3 1.0 CE1 N:HIS98 3.9 31.9 1.0 CA N:GLY154 4.0 39.9 1.0 C9 N:K915 4.1 39.0 1.0 C13 N:K915 4.1 38.4 1.0 O N:PHE169 4.1 53.0 1.0 CB N:PHE169 4.2 54.1 1.0 CA N:GLN151 4.3 35.4 1.0 NE2 N:HIS98 4.3 31.7 1.0 C16 N:K915 4.4 38.2 1.0 CE1 N:PHE226 4.4 45.4 1.0 CD2 N:LEU96 4.5 33.6 1.0 C N:ALA150 4.5 34.5 1.0 N N:GLY154 4.6 39.4 1.0 C8 N:K915 4.6 38.3 1.0 CD1 N:PHE226 4.7 46.0 1.0 N N:GLN151 4.7 34.9 1.0 O N:GLN151 4.7 35.5 1.0 C N:PHE169 4.7 53.2 1.0 CA N:PHE169 4.9 53.9 1.0 C N:GLN151 5.0 35.6 1.0 CG N:GLN151 5.0 35.7 1.0 CZ N:PHE226 5.0 45.9 1.0

Chlorine binding site 10 out of 16 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS91


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 within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl5 b:39.4 occ:1.00 CL20 N:K915 0.0 39.4 1.0 C4 N:K915 1.8 36.6 1.0 C3 N:K915 2.8 35.5 1.0 C5 N:K915 2.8 35.2 1.0 CD1 N:LEU170 2.9 48.5 1.0 CB N:LEU170 3.0 50.9 1.0 CD2 N:LEU170 3.1 48.1 1.0 CG N:LEU170 3.1 50.1 1.0 O N:PHE171 4.0 48.7 1.0 CA N:LEU170 4.0 51.1 1.0 C2 N:K915 4.1 35.6 1.0 CG2 M:ILE139 4.1 32.5 1.0 C6 N:K915 4.1 34.7 1.0 N N:PHE171 4.2 49.7 1.0 C N:LEU170 4.5 50.6 1.0 C1 N:K915 4.6 35.1 1.0 CG M:PRO182 4.7 39.1 1.0 CB M:PRO182 4.7 38.5 1.0 C N:PHE171 4.9 48.6 1.0 CA M:PRO182 4.9 38.7 1.0

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