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Bromine in PDB 5r24: Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F04, Dmso-Free

Enzymatic activity of Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F04, Dmso-Free

All present enzymatic activity of Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F04, Dmso-Free:
3.4.23.22;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F04, Dmso-Free, PDB code: 5r24 was solved by J.Wollenhaupt, A.Metz, T.Barthel, G.M.A.Lima, A.Heine, U.Mueller, G.Klebe, M.S.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.75 / 1.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.240, 72.815, 52.626, 90.00, 109.15, 90.00
R / Rfree (%) 17.4 / 20.1

Bromine Binding Sites:

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F04, Dmso-Free (pdb code 5r24). 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 Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F04, Dmso-Free, PDB code: 5r24:

Bromine binding site 1 out of 1 in 5r24

Go back to Bromine Binding Sites List in 5r24
Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F04, Dmso-Free


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F04, Dmso-Free within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:20.0
occ:0.34
 BR A:RB7401 0.0 20.0 0.3
C6 A:RB7401 1.9 20.0 0.3
HB3 A:SER115 2.7 28.5 1.0
C5 A:RB7401 2.8 20.0 0.3
C1 A:RB7401 2.9 20.0 0.3
C A:RB7401 3.2 20.0 0.3
HB2 A:SER115 3.4 28.5 1.0
CB A:SER115 3.5 23.8 1.0
HE1 A:PHE116 3.6 20.7 1.0
O A:HOH579 3.6 37.3 1.0
CE1 A:PHE116 3.6 17.3 1.0
CD1 A:PHE116 3.7 17.0 1.0
HD1 A:PHE116 3.8 20.4 1.0
C A:SER115 3.8 18.2 1.0
O A:SER115 3.9 19.2 1.0
HG A:SER83 3.9 31.6 1.0
C4 A:RB7401 4.1 20.0 0.3
HA A:PHE116 4.1 19.4 1.0
C2 A:RB7401 4.1 20.0 0.3
OD1 A:ASP119 4.1 23.0 1.0
O A:HOH503 4.2 40.8 1.0
N A:PHE116 4.2 16.8 1.0
CZ A:PHE116 4.2 17.9 1.0
CA A:SER115 4.2 19.9 1.0
OG A:SER83 4.3 26.4 1.0
CG A:PHE116 4.4 16.7 1.0
H A:PHE116 4.5 20.1 1.0
OD2 A:ASP81 4.5 36.0 1.0
OG A:SER115 4.5 26.8 1.0
HZ A:PHE116 4.5 21.4 1.0
C3 A:RB7401 4.7 20.0 0.3
CA A:PHE116 4.7 16.2 1.0
HB3 A:SER83 4.7 29.7 1.0
HA A:SER115 4.7 23.8 1.0
CE2 A:PHE116 4.8 18.3 1.0
HG A:SER115 4.8 32.2 1.0
HB2 A:SER83 4.9 29.7 1.0
CD2 A:PHE116 4.9 17.6 1.0
CB A:SER83 4.9 24.8 1.0
HB2 A:ASP119 5.0 24.7 1.0

Reference:

J.Wollenhaupt, A.Metz, T.Barthel, G.M.A.Lima, A.Heine, U.Mueller, G.Klebe, M.S.Weiss. F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries For Crystallographic Fragment Screening. Structure 2020.
ISSN: ISSN 0969-2126
PubMed: 32413289
DOI: 10.1016/J.STR.2020.04.019
Page generated: Thu Jul 11 00:49:50 2024

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