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Fluorine in PDB 5r23: Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F03, Dmso-Free

Enzymatic activity of Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F03, Dmso-Free

All present enzymatic activity of Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F03, Dmso-Free:
3.4.23.22;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F03, Dmso-Free, PDB code: 5r23 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) 49.59 / 1.03
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.224, 73.085, 52.586, 90.00, 109.44, 90.00
R / Rfree (%) 14.6 / 16.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F03, Dmso-Free (pdb code 5r23). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F03, Dmso-Free, PDB code: 5r23:

Fluorine binding site 1 out of 1 in 5r23

Go back to Fluorine Binding Sites List in 5r23
Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F03, Dmso-Free


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Endothiapepsin in Complex with Fragment F2X-Entry F03, Dmso-Free within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:20.0
occ:0.54
 F A:RAY401 0.0 20.0 0.5
C9 A:RAY401 1.3 20.0 0.5
C8 A:RAY401 2.3 20.0 0.5
C10 A:RAY401 2.3 20.0 0.5
HD13 A:LEU133 2.6 20.2 1.0
HB3 A:LEU133 2.7 18.4 1.0
HA A:SER38 2.7 15.1 1.0
HB2 A:SER38 2.9 16.2 1.0
HB2 A:LEU133 3.2 18.4 1.0
H A:SER39 3.2 14.3 1.0
CB A:LEU133 3.3 15.4 1.0
CD1 A:LEU133 3.4 16.8 1.0
O A:HOH502 3.4 15.6 1.0
CA A:SER38 3.6 12.6 1.0
HD12 A:LEU133 3.6 20.2 1.0
CB A:SER38 3.6 13.5 1.0
C7 A:RAY401 3.6 20.0 0.5
C5 A:RAY401 3.6 20.0 0.5
HE2 A:PHE194 3.7 21.0 1.0
CG A:LEU133 3.8 16.9 1.0
HB3 A:SER38 3.9 16.2 1.0
N A:SER39 3.9 11.9 1.0
O A:GLY37 4.0 15.7 1.0
C6 A:RAY401 4.1 20.0 0.5
HD22 A:LEU133 4.1 23.6 1.0
HD11 A:ILE77 4.1 22.1 1.0
HD11 A:LEU133 4.2 20.2 1.0
O A:LEU133 4.2 14.7 1.0
C A:SER38 4.2 11.7 1.0
HD12 A:ILE77 4.2 22.1 1.0
HB2 A:SER39 4.4 15.8 1.0
CE2 A:PHE194 4.4 17.5 1.0
CD2 A:LEU133 4.6 19.7 1.0
HZ A:PHE194 4.6 22.4 1.0
OG A:SER39 4.6 13.8 1.0
CA A:LEU133 4.6 14.1 1.0
N A:SER38 4.6 12.8 1.0
HG A:LEU133 4.7 20.3 1.0
CD1 A:ILE77 4.7 18.4 1.0
N A:RAY401 4.7 20.0 0.5
C A:LEU133 4.7 13.8 1.0
HB3 A:ALA129 4.7 15.4 1.0
C A:GLY37 4.7 13.6 1.0
HG A:SER39 4.7 16.6 1.0
OG A:SER38 4.8 14.1 1.0
CB A:SER39 4.9 13.2 1.0
O A:HOH602 4.9 37.8 1.0
CZ A:PHE194 4.9 18.7 1.0
HA A:LEU133 4.9 16.9 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 Aug 1 13:33:56 2024

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