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Bromine in PDB 8eyf: Plasmodium Falciparum M1 in Complex with Inhibitor 15AA

Protein crystallography data

The structure of Plasmodium Falciparum M1 in Complex with Inhibitor 15AA, PDB code: 8eyf was solved by P.P.S.Calic, S.Mcgowan, C.T.Webb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.64 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.721, 109.552, 118.397, 90, 90, 90
R / Rfree (%) 19.3 / 23.9

Other elements in 8eyf:

The structure of Plasmodium Falciparum M1 in Complex with Inhibitor 15AA also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AA (pdb code 8eyf). 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 Plasmodium Falciparum M1 in Complex with Inhibitor 15AA, PDB code: 8eyf:

Bromine binding site 1 out of 1 in 8eyf

Go back to Bromine Binding Sites List in 8eyf
Bromine binding site 1 out of 1 in the Plasmodium Falciparum M1 in Complex with Inhibitor 15AA


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Plasmodium Falciparum M1 in Complex with Inhibitor 15AA within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1102

b:25.8
occ:1.00
BR01 A:X4T1102 0.0 25.8 1.0
C02 A:X4T1102 1.9 18.2 1.0
C23 A:X4T1102 2.9 20.1 1.0
C03 A:X4T1102 2.9 18.1 1.0
O A:GLU319 3.4 22.8 1.0
CZ A:TYR575 3.8 21.9 1.0
C A:GLU319 3.8 22.9 1.0
CE1 A:TYR575 3.8 24.2 1.0
N A:ALA320 3.9 23.1 1.0
CE2 A:TYR575 3.9 16.0 1.0
CD1 A:TYR575 4.0 22.9 1.0
CD2 A:TYR575 4.2 19.4 1.0
C22 A:X4T1102 4.2 16.9 1.0
C04 A:X4T1102 4.2 18.2 1.0
CG A:TYR575 4.2 20.9 1.0
CG A:GLU319 4.2 17.9 1.0
OH A:TYR575 4.3 19.4 1.0
O A:HOH1653 4.4 33.1 1.0
O A:HOH1694 4.6 29.2 1.0
CB A:GLU319 4.6 17.1 1.0
C05 A:X4T1102 4.7 19.3 1.0
NE2 A:GLN317 4.7 19.3 1.0
CD A:GLU319 4.8 18.1 1.0
CG A:GLU572 4.8 46.6 1.0
CA A:GLU319 4.9 21.3 1.0
CB A:ALA320 4.9 22.4 1.0
O A:HOH1591 4.9 32.6 1.0
CA A:ALA320 4.9 22.7 1.0

Reference:

P.P.S.Calic, N.B.Vinh, C.T.Webb, T.R.Malcolm, A.Ngo, K.Lowes, N.Drinkwater, S.Mcgowan, P.J.Scammells. Structure-Based Development of Potent Plasmodium Falciparum M1 and M17 Aminopeptidase Selective and Dual Inhibitors Via S1'-Region Optimisation Eur.J.Med.Chem. 2023.
ISSN: ISSN 0223-5234
Page generated: Thu Jul 11 05:08:46 2024

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