Fluorine in PDB 4zy2: X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O

The structure of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O, PDB code: 4zy2 was solved by N.Drinkwater, S.Mcgowan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.54 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	174.060, 177.247, 230.773, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.9

The structure of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O also contains other interesting chemical elements:

Zinc

(Zn)

24 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 36;

Binding sites:

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O (pdb code 4zy2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 36 binding sites of Fluorine where determined in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O, PDB code: 4zy2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ A:F1008 b:29.4 occ:1.00 FAG A:4TL1008 0.0 29.4 1.0 CAT A:4TL1008 1.3 24.4 1.0 CAX A:4TL1008 2.3 23.7 1.0 CAN A:4TL1008 2.5 20.3 1.0 FAI A:4TL1008 2.7 23.0 1.0 O A:GLY390 3.2 28.4 1.0 CE A:MET392 3.2 16.4 1.0 CB A:MET392 3.5 25.9 1.0 CAW A:4TL1008 3.7 16.4 1.0 CAU A:4TL1008 3.7 23.4 1.0 O F:HOH1256 4.0 53.9 1.0 O A:SER391 4.0 23.5 1.0 C A:SER391 4.1 22.4 1.0 CAO A:4TL1008 4.2 18.4 1.0 SD A:MET392 4.2 64.2 1.0 C A:GLY390 4.3 25.6 1.0 CG A:MET392 4.4 39.1 1.0 N A:MET392 4.4 22.5 1.0 CA A:MET392 4.6 21.1 1.0 CA A:SER391 4.6 21.5 1.0 O A:HOH1513 4.6 51.6 1.0 FAH A:4TL1008 4.8 27.9 1.0 CD1 A:LEU492 4.8 26.4 1.0 CD2 A:LEU395 4.9 20.1 1.0 CAV A:4TL1008 4.9 14.3 1.0 N A:SER391 4.9 19.6 1.0

Fluorine binding site 2 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ A:F1008 b:23.0 occ:1.00 FAI A:4TL1008 0.0 23.0 1.0 CAX A:4TL1008 1.3 23.7 1.0 CAT A:4TL1008 2.3 24.4 1.0 CAU A:4TL1008 2.5 23.4 1.0 FAG A:4TL1008 2.7 29.4 1.0 FAH A:4TL1008 2.8 27.9 1.0 CZ A:PHE583 3.1 18.6 1.0 CE A:MET392 3.2 16.4 1.0 CE2 A:PHE583 3.6 21.8 1.0 CAO A:4TL1008 3.7 18.4 1.0 CD1 A:LEU492 3.7 26.4 1.0 CAN A:4TL1008 3.7 20.3 1.0 CD2 A:LEU395 3.8 20.1 1.0 O F:HOH1256 4.0 53.9 1.0 SD A:MET392 4.1 64.2 1.0 CE1 A:PHE583 4.1 22.5 1.0 CAW A:4TL1008 4.2 16.4 1.0 CD2 A:PHE583 4.8 20.4 1.0 CG A:LEU492 4.9 25.6 1.0 CB A:MET392 5.0 25.9 1.0

Fluorine binding site 3 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ A:F1008 b:27.9 occ:1.00 FAH A:4TL1008 0.0 27.9 1.0 CAU A:4TL1008 1.3 23.4 1.0 CAO A:4TL1008 2.3 18.4 1.0 CAX A:4TL1008 2.5 23.7 1.0 FAI A:4TL1008 2.8 23.0 1.0 O A:ALA577 2.9 14.7 1.0 O A:HOH1319 3.2 17.3 1.0 CZ A:PHE583 3.6 18.6 1.0 CAT A:4TL1008 3.7 24.4 1.0 CAW A:4TL1008 3.7 16.4 1.0 CD1 A:LEU492 3.8 26.4 1.0 C A:ALA577 4.0 17.2 1.0 CD2 A:LEU395 4.0 20.1 1.0 CE1 A:PHE583 4.1 22.5 1.0 CG A:LEU492 4.2 25.6 1.0 CAN A:4TL1008 4.2 20.3 1.0 CZ A:PHE398 4.2 15.3 1.0 CE1 A:PHE398 4.3 16.7 1.0 CA A:GLY578 4.4 14.8 1.0 CD2 A:LEU492 4.4 19.7 1.0 N A:GLY578 4.7 16.2 1.0 CE2 A:PHE583 4.8 21.8 1.0 FAG A:4TL1008 4.8 29.4 1.0 O A:GLY578 4.8 16.8 1.0 C A:GLY578 4.9 18.1 1.0 CAV A:4TL1008 5.0 14.3 1.0

Fluorine binding site 4 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ B:F1004 b:27.8 occ:1.00 FAG B:4TL1004 0.0 27.8 1.0 CAT B:4TL1004 1.3 25.8 1.0 CAX B:4TL1004 2.3 26.2 1.0 CAN B:4TL1004 2.5 21.2 1.0 FAI B:4TL1004 2.7 31.5 1.0 O B:GLY390 3.2 28.0 1.0 CB B:MET392 3.2 22.1 1.0 CG B:MET392 3.3 29.1 1.0 SD B:MET392 3.6 52.0 1.0 CAW B:4TL1004 3.7 18.9 1.0 CAU B:4TL1004 3.7 27.4 1.0 O E:HOH1106 3.7 42.6 1.0 O B:SER391 3.9 21.6 1.0 C B:SER391 4.0 17.6 1.0 N B:MET392 4.2 14.2 1.0 CAO B:4TL1004 4.2 22.3 1.0 C B:GLY390 4.3 25.8 1.0 CA B:MET392 4.3 19.8 1.0 O B:HOH1415 4.5 44.3 1.0 CA B:SER391 4.5 18.2 1.0 CD2 B:LEU395 4.7 24.1 1.0 FAH B:4TL1004 4.8 27.7 1.0 N B:SER391 4.9 20.4 1.0 CAV B:4TL1004 4.9 17.3 1.0 O B:HOH1184 5.0 14.2 1.0 CE B:MET392 5.0 34.0 1.0 O B:MET392 5.0 17.5 1.0 CE B:MET396 5.0 17.8 1.0

Fluorine binding site 5 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ B:F1004 b:31.5 occ:1.00 FAI B:4TL1004 0.0 31.5 1.0 CAX B:4TL1004 1.3 26.2 1.0 CAT B:4TL1004 2.3 25.8 1.0 CAU B:4TL1004 2.5 27.4 1.0 FAG B:4TL1004 2.7 27.8 1.0 FAH B:4TL1004 2.8 27.7 1.0 CZ B:PHE583 3.2 24.6 1.0 CE2 B:PHE583 3.6 27.6 1.0 SD B:MET392 3.6 52.0 1.0 CAO B:4TL1004 3.7 22.3 1.0 CD2 B:LEU395 3.7 24.1 1.0 CAN B:4TL1004 3.7 21.2 1.0 CD1 B:LEU492 3.8 23.7 1.0 CAW B:4TL1004 4.2 18.9 1.0 CE1 B:PHE583 4.2 25.7 1.0 O E:HOH1106 4.4 42.6 1.0 CG B:MET392 4.5 29.1 1.0 CB B:MET392 4.7 22.1 1.0 CE B:MET392 4.8 34.0 1.0 CD2 B:PHE583 4.8 28.7 1.0 CG B:LEU492 5.0 22.3 1.0

Fluorine binding site 6 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ B:F1004 b:27.7 occ:1.00 FAH B:4TL1004 0.0 27.7 1.0 CAU B:4TL1004 1.3 27.4 1.0 CAO B:4TL1004 2.3 22.3 1.0 CAX B:4TL1004 2.5 26.2 1.0 FAI B:4TL1004 2.8 31.5 1.0 O B:ALA577 2.9 17.7 1.0 O B:HOH1171 3.3 16.3 1.0 CD1 B:LEU492 3.6 23.7 1.0 CZ B:PHE583 3.7 24.6 1.0 CAT B:4TL1004 3.7 25.8 1.0 CAW B:4TL1004 3.7 18.9 1.0 C B:ALA577 4.0 20.0 1.0 CD2 B:LEU395 4.0 24.1 1.0 CG B:LEU492 4.1 22.3 1.0 CAN B:4TL1004 4.2 21.2 1.0 CE1 B:PHE583 4.2 25.7 1.0 CA B:GLY578 4.2 15.7 1.0 CD2 B:LEU492 4.2 21.2 1.0 N B:GLY578 4.5 19.4 1.0 CE1 B:PHE398 4.6 36.7 1.0 CZ B:PHE398 4.7 37.9 1.0 CE2 B:PHE583 4.8 27.6 1.0 FAG B:4TL1004 4.8 27.8 1.0 O B:GLY578 4.8 22.8 1.0 C B:GLY578 4.8 20.5 1.0 CAV B:4TL1004 5.0 17.3 1.0

Fluorine binding site 7 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ C:F1011 b:28.5 occ:1.00 FAG C:4TL1011 0.0 28.5 1.0 CAT C:4TL1011 1.3 26.1 1.0 CAX C:4TL1011 2.3 25.4 1.0 CAN C:4TL1011 2.5 21.4 1.0 FAI C:4TL1011 2.7 24.4 1.0 CB C:MET392 3.2 27.6 1.0 CG C:MET392 3.3 34.5 1.0 O C:GLY390 3.3 34.4 1.0 SD C:MET392 3.5 39.9 1.0 CAW C:4TL1011 3.7 21.2 1.0 CAU C:4TL1011 3.7 26.9 1.0 O C:SER391 3.8 19.2 1.0 C C:SER391 3.9 24.4 1.0 N C:MET392 4.2 20.5 1.0 CAO C:4TL1011 4.2 22.8 1.0 CA C:MET392 4.3 23.0 1.0 C C:GLY390 4.4 33.0 1.0 CA C:SER391 4.5 25.7 1.0 FAH C:4TL1011 4.8 26.1 1.0 CD2 C:LEU395 4.8 27.9 1.0 CD1 C:LEU492 4.9 20.4 1.0 N C:SER391 4.9 31.6 1.0 CAV C:4TL1011 5.0 13.2 1.0 CE C:MET392 5.0 30.4 1.0 O C:HOH1471 5.0 34.7 1.0

Fluorine binding site 8 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ C:F1011 b:24.4 occ:1.00 FAI C:4TL1011 0.0 24.4 1.0 CAX C:4TL1011 1.3 25.4 1.0 CAT C:4TL1011 2.3 26.1 1.0 CAU C:4TL1011 2.5 26.9 1.0 FAG C:4TL1011 2.7 28.5 1.0 FAH C:4TL1011 2.8 26.1 1.0 CZ C:PHE583 3.2 22.2 1.0 SD C:MET392 3.4 39.9 1.0 CE2 C:PHE583 3.7 24.0 1.0 CAO C:4TL1011 3.7 22.8 1.0 CAN C:4TL1011 3.7 21.4 1.0 CD2 C:LEU395 3.7 27.9 1.0 CD1 C:LEU492 3.8 20.4 1.0 CAW C:4TL1011 4.2 21.2 1.0 CE1 C:PHE583 4.2 22.6 1.0 CG C:MET392 4.4 34.5 1.0 CE C:MET392 4.7 30.4 1.0 CB C:MET392 4.7 27.6 1.0 CD2 C:PHE583 4.9 25.5 1.0 CG C:LEU492 4.9 19.0 1.0

Fluorine binding site 9 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ C:F1011 b:26.1 occ:1.00 FAH C:4TL1011 0.0 26.1 1.0 CAU C:4TL1011 1.3 26.9 1.0 CAO C:4TL1011 2.3 22.8 1.0 CAX C:4TL1011 2.5 25.4 1.0 FAI C:4TL1011 2.8 24.4 1.0 O C:ALA577 2.9 17.1 1.0 O C:HOH1234 3.6 16.8 1.0 CZ C:PHE583 3.7 22.2 1.0 CAT C:4TL1011 3.7 26.1 1.0 CAW C:4TL1011 3.7 21.2 1.0 CD1 C:LEU492 3.8 20.4 1.0 CD2 C:LEU395 4.0 27.9 1.0 C C:ALA577 4.0 16.5 1.0 CG C:LEU492 4.1 19.0 1.0 CAN C:4TL1011 4.2 21.4 1.0 CD2 C:LEU492 4.2 18.9 1.0 CE1 C:PHE583 4.3 22.6 1.0 CA C:GLY578 4.4 16.0 1.0 CE1 C:PHE398 4.5 33.9 1.0 N C:GLY578 4.7 13.3 1.0 CE2 C:PHE583 4.7 24.0 1.0 FAG C:4TL1011 4.8 28.5 1.0 CZ C:PHE398 4.9 38.1 1.0 O C:GLY578 4.9 20.0 1.0 C C:GLY578 4.9 17.4 1.0 CAV C:4TL1011 5.0 13.2 1.0

Fluorine binding site 10 out of 36 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range: probe atom residue distance (Å) B Occ D:F1009 b:25.9 occ:1.00 FAG D:4TL1009 0.0 25.9 1.0 CAT D:4TL1009 1.3 19.9 1.0 CAX D:4TL1009 2.3 26.1 1.0 CAN D:4TL1009 2.5 17.3 1.0 FAI D:4TL1009 2.7 26.9 1.0 O D:GLY390 3.1 21.6 1.0 CB D:MET392 3.3 28.3 1.0 CE D:MET392 3.3 49.0 1.0 CAW D:4TL1009 3.7 15.6 1.0 CAU D:4TL1009 3.7 25.4 1.0 SD D:MET392 3.8 52.0 1.0 O D:SER391 3.9 20.7 1.0 C D:SER391 4.0 18.6 1.0 CG D:MET392 4.1 33.4 1.0 CAO D:4TL1009 4.2 20.4 1.0 C D:GLY390 4.2 24.1 1.0 N D:MET392 4.3 20.2 1.0 CA D:MET392 4.4 24.3 1.0 CA D:SER391 4.6 17.4 1.0 CD1 D:LEU492 4.7 25.0 1.0 FAH D:4TL1009 4.8 30.5 1.0 CD2 D:LEU395 4.8 27.8 1.0 N D:SER391 4.9 19.5 1.0 CAV D:4TL1009 4.9 12.1 1.0 CE D:MET396 4.9 9.3 1.0 O D:HOH1126 5.0 17.4 1.0

N.Drinkwater, N.B.Vinh, S.N.Mistry, R.S.Bamert, C.Ruggeri, J.P.Holleran, S.Loganathan, A.Paiardini, S.A.Charman, A.K.Powell, V.M.Avery, S.Mcgowan, P.J.Scammells. Potent Dual Inhibitors of Plasmodium Falciparum M1 and M17 Aminopeptidases Through Optimization of S1 Pocket Interactions. Eur.J.Med.Chem. V. 110 43 2016.
ISSN: ISSN 0223-5234
PubMed: 26807544
DOI: 10.1016/J.EJMECH.2016.01.015