Fluorine in PDB 3az8: Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21

The structure of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21, PDB code: 3az8 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)	51.62 / 3.10
Space group	I 41 1
Cell size a, b, c (Å), α, β, γ (°)	218.990, 218.990, 157.330, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 26.6

The structure of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 also contains other interesting chemical elements:

Chlorine

(Cl)

17 atoms

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 (pdb code 3az8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21, PDB code: 3az8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ D:F231 b:52.6 occ:1.00 F1C D:S21231 0.0 52.6 1.0 C12 D:S21231 1.3 52.0 1.0 F2C D:S21231 2.2 51.1 1.0 F3C D:S21231 2.2 50.7 1.0 C10 D:S21231 2.3 52.8 1.0 OE2 D:GLU147 2.4 33.8 1.0 NE2 D:HIS98 2.7 38.1 1.0 C9 D:S21231 2.7 54.3 1.0 CD D:GLU147 3.3 34.7 1.0 O11 D:S21231 3.3 53.9 1.0 OE1 D:GLU147 3.5 35.1 1.0 CD2 D:HIS98 3.6 37.6 1.0 CE1 D:HIS98 3.6 37.4 1.0 C7 D:S21231 3.7 55.7 1.0 O8 D:S21231 3.8 55.7 1.0 CG D:GLN151 4.0 39.1 1.0 NE2 C:HIS133 4.1 30.1 1.0 NE2 D:GLN151 4.5 40.0 1.0 CD2 C:HIS133 4.5 29.9 1.0 CG D:GLU147 4.7 34.7 1.0 ND1 D:HIS98 4.7 37.9 1.0 CG D:HIS98 4.7 37.5 1.0 CD D:GLN151 4.8 39.1 1.0 O D:PHE169 4.8 63.9 1.0 CZ C:PHE134 4.9 28.0 1.0

Fluorine binding site 2 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ D:F231 b:51.1 occ:1.00 F2C D:S21231 0.0 51.1 1.0 C12 D:S21231 1.3 52.0 1.0 F1C D:S21231 2.2 52.6 1.0 F3C D:S21231 2.2 50.7 1.0 C10 D:S21231 2.3 52.8 1.0 O11 D:S21231 3.1 53.9 1.0 C9 D:S21231 3.1 54.3 1.0 C7 D:S21231 3.4 55.7 1.0 O8 D:S21231 3.4 55.7 1.0 CE1 D:PHE226 3.9 49.6 1.0 OE2 D:GLU147 4.0 33.8 1.0 CD2 D:PHE171 4.0 56.5 1.0 CB D:PHE171 4.0 57.4 1.0 OE1 D:GLU147 4.1 35.1 1.0 N D:PHE171 4.1 58.8 1.0 CG D:PHE171 4.1 56.5 1.0 CB D:ALA150 4.2 37.7 1.0 O D:PHE169 4.2 63.9 1.0 CD D:GLU147 4.4 34.7 1.0 C6 D:S21231 4.4 56.5 1.0 CA D:PHE171 4.5 57.4 1.0 NE2 D:HIS98 4.6 38.1 1.0 CZ D:PHE226 4.7 49.1 1.0 CE2 D:PHE171 4.8 56.7 1.0 CD1 D:PHE226 4.8 49.6 1.0 C5 D:S21231 4.9 57.2 1.0 C D:LEU170 5.0 60.4 1.0 C D:ALA150 5.0 38.5 1.0

Fluorine binding site 3 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ D:F231 b:50.7 occ:1.00 F3C D:S21231 0.0 50.7 1.0 C12 D:S21231 1.3 52.0 1.0 F2C D:S21231 2.2 51.1 1.0 F1C D:S21231 2.2 52.6 1.0 C10 D:S21231 2.3 52.8 1.0 O11 D:S21231 2.6 53.9 1.0 O D:PHE169 3.0 63.9 1.0 NE2 D:HIS98 3.3 38.1 1.0 CE1 D:HIS98 3.5 37.4 1.0 C9 D:S21231 3.7 54.3 1.0 C D:PHE169 4.0 64.0 1.0 CB D:PHE169 4.4 65.1 1.0 OE2 D:GLU147 4.5 33.8 1.0 CD2 D:HIS98 4.6 37.6 1.0 C7 D:S21231 4.6 55.7 1.0 CA D:PHE169 4.7 64.9 1.0 CE1 D:PHE226 4.7 49.6 1.0 ND1 D:HIS98 4.8 37.9 1.0 CZ C:PHE134 4.9 28.0 1.0 N D:PHE169 4.9 65.8 1.0 N D:PHE171 4.9 58.8 1.0 N D:LEU170 5.0 62.7 1.0

Fluorine binding site 4 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ F:F231 b:73.4 occ:0.70 F1C F:S21231 0.0 73.4 0.7 C12 F:S21231 1.3 73.2 0.7 F3C F:S21231 2.2 73.6 0.7 F2C F:S21231 2.2 73.7 0.7 C10 F:S21231 2.3 72.5 0.7 O8 F:S21231 2.9 71.9 1.0 C9 F:S21231 3.0 72.1 1.0 O11 F:S21231 3.2 72.2 0.7 C7 F:S21231 3.2 71.7 1.0 OE2 F:GLU147 3.4 36.7 1.0 OE1 F:GLU147 3.4 37.0 1.0 CB F:ALA150 3.4 40.8 1.0 CD F:GLU147 3.7 36.1 1.0 CE1 F:PHE226 3.8 54.0 1.0 CD2 F:PHE171 3.9 52.1 1.0 CE2 F:PHE171 4.2 51.5 1.0 C F:ALA150 4.4 41.5 1.0 CG F:PHE171 4.5 53.1 1.0 CA F:ALA150 4.5 40.8 1.0 O F:ALA150 4.6 41.9 1.0 CZ F:PHE226 4.6 54.0 1.0 N F:GLN151 4.6 42.2 1.0 C6 F:S21231 4.6 70.8 1.0 NE2 F:HIS98 4.7 34.8 1.0 CG F:GLN151 4.7 41.8 1.0 O F:GLU147 4.7 34.9 1.0 CD1 F:PHE226 4.7 54.1 1.0 CB F:PHE171 4.8 54.0 1.0

Fluorine binding site 5 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ F:F231 b:73.7 occ:0.70 F2C F:S21231 0.0 73.7 0.7 C12 F:S21231 1.3 73.2 0.7 F3C F:S21231 2.2 73.6 0.7 F1C F:S21231 2.2 73.4 0.7 C10 F:S21231 2.3 72.5 0.7 O11 F:S21231 2.6 72.2 0.7 C9 F:S21231 3.7 72.1 1.0 CE1 F:PHE226 3.9 54.0 1.0 NE2 F:HIS98 3.9 34.8 1.0 O F:ALA150 4.0 41.9 1.0 CE1 F:HIS98 4.1 33.5 1.0 O F:PHE169 4.2 60.2 1.0 CD1 F:PHE226 4.3 54.1 1.0 C F:ALA150 4.3 41.5 1.0 CB F:ALA150 4.5 40.8 1.0 OE2 F:GLU147 4.5 36.7 1.0 C7 F:S21231 4.5 71.7 1.0 CA F:GLN151 4.6 42.5 1.0 N F:GLN151 4.6 42.2 1.0 O8 F:S21231 4.7 71.9 1.0 CG F:GLN151 4.7 41.8 1.0 CZ F:PHE226 4.8 54.0 1.0 CB F:PHE169 4.8 61.5 1.0 C F:PHE169 4.8 60.3 1.0

Fluorine binding site 6 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ F:F231 b:73.6 occ:0.70 F3C F:S21231 0.0 73.6 0.7 C12 F:S21231 1.3 73.2 0.7 F1C F:S21231 2.2 73.4 0.7 F2C F:S21231 2.2 73.7 0.7 C10 F:S21231 2.3 72.5 0.7 OE2 F:GLU147 2.5 36.7 1.0 NE2 F:HIS98 2.5 34.8 1.0 C9 F:S21231 3.0 72.1 1.0 CE1 F:HIS98 3.2 33.5 1.0 O11 F:S21231 3.3 72.2 0.7 CG F:GLN151 3.4 41.8 1.0 CD F:GLU147 3.5 36.1 1.0 CD2 F:HIS98 3.6 33.8 1.0 OE1 F:GLU147 3.9 37.0 1.0 NE2 F:GLN151 4.0 40.3 1.0 C7 F:S21231 4.1 71.7 1.0 O8 F:S21231 4.1 71.9 1.0 CD F:GLN151 4.2 40.8 1.0 ND1 F:HIS98 4.4 33.3 1.0 CA F:GLN151 4.5 42.5 1.0 CB F:GLN151 4.5 42.4 1.0 N F:GLN151 4.6 42.2 1.0 CG F:HIS98 4.6 33.1 1.0 NE2 E:HIS133 4.7 35.5 1.0 CG F:GLU147 4.7 35.2 1.0 O F:GLU147 4.8 34.9 1.0 CD2 E:HIS133 4.8 35.6 1.0 CB F:ALA150 4.8 40.8 1.0 C F:ALA150 4.8 41.5 1.0

Fluorine binding site 7 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ P:F4 b:67.5 occ:1.00 F1C P:S214 0.0 67.5 1.0 C12 P:S214 1.3 66.4 1.0 F2C P:S214 2.1 65.8 1.0 F3C P:S214 2.2 65.8 1.0 C10 P:S214 2.3 66.5 1.0 OE2 P:GLU147 2.5 41.1 1.0 NE2 P:HIS98 2.6 37.0 1.0 C9 P:S214 2.9 66.1 1.0 CD2 P:HIS98 3.3 37.0 1.0 O11 P:S214 3.3 66.7 1.0 NE2 O:HIS133 3.4 38.7 1.0 CD P:GLU147 3.4 40.0 1.0 OE1 P:GLU147 3.6 39.5 1.0 CD2 O:HIS133 3.7 38.4 1.0 CE1 P:HIS98 3.7 37.2 1.0 C7 P:S214 4.0 65.9 1.0 O8 P:S214 4.1 66.5 1.0 CZ O:PHE134 4.3 36.3 1.0 CG P:GLN151 4.5 39.6 1.0 NE2 P:GLN151 4.5 36.1 1.0 CG P:HIS98 4.5 37.0 1.0 CE1 O:PHE134 4.6 35.9 1.0 CE1 O:HIS133 4.6 38.9 1.0 ND1 P:HIS98 4.7 37.3 1.0 CG P:GLU147 4.8 38.8 1.0 CE2 P:PHE102 5.0 36.0 1.0 CE1 P:PHE169 5.0 63.6 1.0

Fluorine binding site 8 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ P:F4 b:65.8 occ:1.00 F2C P:S214 0.0 65.8 1.0 C12 P:S214 1.3 66.4 1.0 F1C P:S214 2.1 67.5 1.0 F3C P:S214 2.2 65.8 1.0 C10 P:S214 2.3 66.5 1.0 OE1 P:GLU147 2.9 39.5 1.0 O8 P:S214 3.0 66.5 1.0 OE2 P:GLU147 3.0 41.1 1.0 C9 P:S214 3.1 66.1 1.0 O11 P:S214 3.2 66.7 1.0 CD P:GLU147 3.3 40.0 1.0 C7 P:S214 3.4 65.9 1.0 CD2 P:PHE171 3.9 62.4 1.0 CB P:ALA150 4.2 39.8 1.0 NE2 P:HIS98 4.4 37.0 1.0 CE1 P:PHE169 4.6 63.6 1.0 CE2 P:PHE171 4.6 62.9 1.0 CG P:PHE171 4.6 61.5 1.0 CB P:PHE171 4.6 61.1 1.0 C6 P:S214 4.8 65.4 1.0 CG P:GLU147 4.8 38.8 1.0 NE2 O:HIS133 4.8 38.7 1.0 N P:PHE171 4.8 62.0 1.0 CE1 P:PHE226 4.9 53.8 1.0 CG P:GLN151 5.0 39.6 1.0

Fluorine binding site 9 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ P:F4 b:65.8 occ:1.00 F3C P:S214 0.0 65.8 1.0 C12 P:S214 1.3 66.4 1.0 F1C P:S214 2.2 67.5 1.0 F2C P:S214 2.2 65.8 1.0 C10 P:S214 2.3 66.5 1.0 O11 P:S214 2.6 66.7 1.0 CE1 P:PHE169 3.0 63.6 1.0 NE2 P:HIS98 3.2 37.0 1.0 CZ P:PHE169 3.3 63.7 1.0 CD1 P:PHE169 3.5 64.0 1.0 CE1 P:HIS98 3.6 37.2 1.0 C9 P:S214 3.7 66.1 1.0 O P:PHE169 3.8 65.8 1.0 CE2 P:PHE169 4.0 63.8 1.0 OE2 P:GLU147 4.2 41.1 1.0 CG P:PHE169 4.3 64.8 1.0 CD2 P:HIS98 4.4 37.0 1.0 CD2 P:PHE169 4.5 64.3 1.0 C7 P:S214 4.6 65.9 1.0 C P:PHE169 4.6 65.6 1.0 O8 P:S214 4.7 66.5 1.0 CZ O:PHE134 4.8 36.3 1.0 OE1 P:GLU147 4.9 39.5 1.0 NE2 O:HIS133 4.9 38.7 1.0 CD P:GLU147 4.9 40.0 1.0 ND1 P:HIS98 4.9 37.3 1.0 CG P:GLN151 5.0 39.6 1.0

Fluorine binding site 10 out of 12 in the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Plasmodium Falciparum in Complex with NAS21 within 5.0Å range: probe atom residue distance (Å) B Occ R:F1 b:52.5 occ:1.00 F1C R:S211 0.0 52.5 1.0 C12 R:S211 1.3 51.5 1.0 F3C R:S211 2.1 52.0 1.0 F2C R:S211 2.2 53.4 1.0 C10 R:S211 2.3 49.6 1.0 O11 R:S211 3.0 47.9 1.0 C9 R:S211 3.3 48.2 1.0 OE2 R:GLU147 3.7 40.5 1.0 O8 R:S211 3.7 46.9 1.0 CB R:ALA150 3.7 41.1 1.0 CE1 R:PHE226 3.8 50.8 1.0 C7 R:S211 3.8 47.1 1.0 OE1 R:GLU147 3.9 40.0 1.0 O R:ALA150 4.0 41.6 1.0 C R:ALA150 4.1 41.6 1.0 CD R:GLU147 4.1 39.2 1.0 CD2 R:PHE171 4.2 58.0 1.0 NE2 R:HIS98 4.3 37.7 1.0 N R:GLN151 4.4 42.5 1.0 CG R:GLN151 4.5 44.2 1.0 CZ R:PHE226 4.5 51.0 1.0 CD1 R:PHE226 4.5 51.4 1.0 CE2 R:PHE171 4.5 57.7 1.0 CA R:ALA150 4.5 41.0 1.0 CA R:GLN151 4.7 43.4 1.0 CE1 R:HIS98 4.8 38.3 1.0 CG R:PHE171 4.9 59.2 1.0 O R:GLU147 5.0 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