Atomistry » Bromine » PDB 7zsr-8c7x » 8c70
Atomistry »
  Bromine »
    PDB 7zsr-8c7x »
      8c70 »

Bromine in PDB 8c70: Pyrrolidine Fragment 1 Bound to Endothiapepsin

Enzymatic activity of Pyrrolidine Fragment 1 Bound to Endothiapepsin

All present enzymatic activity of Pyrrolidine Fragment 1 Bound to Endothiapepsin:
3.4.23.22;

Protein crystallography data

The structure of Pyrrolidine Fragment 1 Bound to Endothiapepsin, PDB code: 8c70 was solved by J.N.Wiese, M.Buehrmann, M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.27 / 1.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.51, 74.06, 53.7, 90, 110.16, 90
R / Rfree (%) 16.2 / 18.8

Bromine Binding Sites:

The binding sites of Bromine atom in the Pyrrolidine Fragment 1 Bound to Endothiapepsin (pdb code 8c70). 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 Pyrrolidine Fragment 1 Bound to Endothiapepsin, PDB code: 8c70:

Bromine binding site 1 out of 1 in 8c70

Go back to Bromine Binding Sites List in 8c70
Bromine binding site 1 out of 1 in the Pyrrolidine Fragment 1 Bound to Endothiapepsin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pyrrolidine Fragment 1 Bound to Endothiapepsin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:32.8
occ:0.81
BRAQ A:TVI401 0.0 32.8 0.8
CAP A:TVI401 1.9 18.8 0.8
CAO A:TVI401 2.8 21.2 0.8
CAR A:TVI401 2.8 21.2 0.8
O A:HOH954 4.1 41.1 1.0
NAN A:TVI401 4.1 22.9 0.8
CAL A:TVI401 4.1 20.8 0.8
CA A:ASP81 4.2 22.5 1.0
CD1 A:ILE300 4.4 40.1 1.0
CB A:ASP81 4.4 24.7 1.0
OH A:TYR226 4.5 22.7 1.0
CG1 A:ILE300 4.5 37.3 1.0
O A:HOH524 4.5 32.9 1.0
O A:GLY80 4.6 26.3 1.0
CAM A:TVI401 4.6 23.4 0.8
CZ A:TYR226 5.0 24.5 1.0

Reference:

M.Buhrmann, S.Kallepu, J.D.Warmuth, J.N.Wiese, C.Ehrt, H.Vatheuer, W.Hiller, C.Seitz, L.Levy, P.Czodrowski, S.Sievers, M.P.Muller, D.Rauh. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of An Sp 3 -Enriched Fragment Library. J.Med.Chem. V. 66 6297 2023.
ISSN: ISSN 0022-2623
PubMed: 37130057
DOI: 10.1021/ACS.JMEDCHEM.3C00187
Page generated: Thu Jul 11 04:56:50 2024

Last articles

Cl in 4NHT
Cl in 4NO7
Cl in 4NML
Cl in 4NN3
Cl in 4NMW
Cl in 4NM7
Cl in 4NM5
Cl in 4NM3
Cl in 4NM0
Cl in 4NHQ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy