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

Protein crystallography data

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

Other elements in 4zx3:

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

Bromine Binding Sites:

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 4zx3

Go back to Bromine Binding Sites List in 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

Reference:

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
Page generated: Sat Dec 12 02:24:36 2020

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