Bromine in PDB 4zx3: X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10B

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10B, PDB code: 4zx3 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)	34.73 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.660, 109.090, 117.350, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 21.1

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10B also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Bromine atom in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10B (pdb code 4zx3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10B, PDB code: 4zx3:

Bromine binding site 1 out of 1 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10B within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1102 b:28.9 occ:1.00 BRG A:4TK1102 0.0 28.9 1.0 CAP A:4TK1102 1.9 16.6 1.0 CAH A:4TK1102 2.8 16.8 1.0 CAI A:4TK1102 2.9 16.3 1.0 O A:GLU319 3.8 16.6 1.0 CD2 A:TYR575 3.9 14.8 1.0 CE2 A:TYR575 3.9 14.5 1.0 CG A:TYR575 3.9 15.2 1.0 CD1 A:TYR575 4.0 15.0 1.0 CZ A:TYR575 4.0 14.9 1.0 CE1 A:TYR575 4.0 15.5 1.0 CAJ A:4TK1102 4.1 17.0 1.0 CAK A:4TK1102 4.2 16.3 1.0 C A:GLU319 4.3 17.0 1.0 O A:HOH1366 4.3 37.4 1.0 N A:ALA320 4.4 17.4 1.0 CG A:GLU319 4.6 17.6 1.0 CE A:MET1034 4.6 42.9 1.0 CB A:TYR575 4.6 16.0 1.0 OH A:TYR575 4.7 15.1 1.0 SD A:MET1034 4.7 40.1 1.0 CAQ A:4TK1102 4.7 16.9 1.0 O A:HOH1768 4.7 32.9 1.0 NE2 A:GLN317 4.9 15.2 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