Fluorine in PDB 4zw7: X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M, PDB code: 4zw7 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)	31.73 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.190, 109.090, 118.300, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 20.7

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M (pdb code 4zw7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M, PDB code: 4zw7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:13.9 occ:1.00 FAG A:4SZ1102 0.0 13.9 1.0 CAU A:4SZ1102 1.4 12.3 1.0 CAZ A:4SZ1102 2.4 13.8 1.0 CAN A:4SZ1102 2.4 9.5 1.0 FAI A:4SZ1102 2.7 16.8 1.0 CG A:GLN317 3.3 11.6 1.0 ND2 A:ASN458 3.3 13.7 1.0 O A:HOH2014 3.3 14.1 1.0 CG2 A:THR305 3.5 9.6 1.0 SD A:MET1034 3.6 15.8 1.0 CAV A:4SZ1102 3.7 13.2 1.0 CAX A:4SZ1102 3.7 11.3 1.0 CB A:ASN458 4.0 8.4 1.0 O A:GLU319 4.1 10.9 1.0 CD A:GLN317 4.1 13.8 1.0 O A:HOH1685 4.1 10.9 1.0 O A:LEU304 4.1 15.9 1.0 NE2 A:GLN317 4.1 11.3 1.0 CG A:ASN458 4.2 12.2 1.0 CAO A:4SZ1102 4.2 11.3 1.0 CE A:MET1034 4.3 13.9 1.0 O A:HOH1619 4.3 10.3 1.0 CB A:GLN317 4.5 11.9 1.0 CB A:THR305 4.7 12.6 1.0 FAH A:4SZ1102 4.7 15.0 1.0 CAW A:4SZ1102 4.8 12.1 1.0 CA A:THR305 4.9 13.9 1.0

Fluorine binding site 2 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:16.8 occ:1.00 FAI A:4SZ1102 0.0 16.8 1.0 CAZ A:4SZ1102 1.4 13.8 1.0 CAV A:4SZ1102 2.4 13.2 1.0 CAU A:4SZ1102 2.4 12.3 1.0 FAH A:4SZ1102 2.7 15.0 1.0 FAG A:4SZ1102 2.7 13.9 1.0 O A:HOH1415 3.3 11.6 1.0 CG A:GLU572 3.3 16.7 1.0 OE2 A:GLU572 3.4 18.8 1.0 O A:HOH1685 3.4 10.9 1.0 CG2 A:THR305 3.5 9.6 1.0 O A:GLU319 3.5 10.9 1.0 CD A:GLU572 3.6 18.2 1.0 SD A:MET1034 3.6 15.8 1.0 O A:HOH1701 3.6 13.1 1.0 CAN A:4SZ1102 3.6 9.5 1.0 CAO A:4SZ1102 3.6 11.3 1.0 CAX A:4SZ1102 4.1 11.3 1.0 CE A:MET1034 4.3 13.9 1.0 CB A:GLU572 4.3 16.2 1.0 C A:GLU319 4.4 9.0 1.0 N A:ALA320 4.4 10.2 1.0 CB A:THR305 4.5 12.6 1.0 OE1 A:GLU572 4.6 20.3 1.0 CA A:GLU572 4.7 17.7 1.0 ND2 A:ASN458 4.9 13.7 1.0

Fluorine binding site 3 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:15.0 occ:1.00 FAH A:4SZ1102 0.0 15.0 1.0 CAV A:4SZ1102 1.3 13.2 1.0 CAZ A:4SZ1102 2.3 13.8 1.0 CAO A:4SZ1102 2.3 11.3 1.0 FAI A:4SZ1102 2.7 16.8 1.0 O A:HOH1701 3.2 13.1 1.0 N A:ALA320 3.4 10.2 1.0 CA A:GLU572 3.5 17.7 1.0 CG A:GLU572 3.5 16.7 1.0 CAU A:4SZ1102 3.6 12.3 1.0 CAX A:4SZ1102 3.6 11.3 1.0 O A:GLU319 3.7 10.9 1.0 CE2 A:TYR575 3.8 10.5 1.0 O A:MET571 3.8 16.0 1.0 C A:GLU319 3.9 9.0 1.0 N A:GLU572 4.0 15.6 1.0 CB A:GLU572 4.0 16.2 1.0 CAN A:4SZ1102 4.1 9.5 1.0 C A:MET571 4.1 15.8 1.0 CD2 A:TYR575 4.2 8.4 1.0 CB A:ALA320 4.2 10.0 1.0 CE A:MET1034 4.4 13.9 1.0 CA A:ALA320 4.5 10.1 1.0 CZ A:TYR575 4.5 8.6 1.0 C A:GLU572 4.6 20.3 1.0 SD A:MET1034 4.7 15.8 1.0 O A:HOH1415 4.7 11.6 1.0 FAG A:4SZ1102 4.7 13.9 1.0 CD A:GLU572 4.7 18.2 1.0 O A:GLU572 4.7 21.6 1.0 OH A:TYR575 4.8 9.6 1.0 CAW A:4SZ1102 4.8 12.1 1.0 OE2 A:GLU572 4.9 18.8 1.0 CB A:MET571 5.0 19.3 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