Fluorine in PDB 5rph: Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A

All present enzymatic activity of Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A:
3.4.21.64;

The structure of Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A, PDB code: 5rph was solved by G.M.A.Lima, V.Talibov, L.S.Benz, E.Jagudin, U.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.27 / 1.38
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.28, 68.28, 102.57, 90, 90, 90
R / Rfree (%)	14.9 / 15.7

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A (pdb code 5rph). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A, PDB code: 5rph:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A


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 -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:66.0 occ:0.82 F A:L2K1002 0.0 66.0 0.8 C A:L2K1002 1.4 64.2 0.8 C10 A:L2K1002 2.4 63.0 0.8 C1 A:L2K1002 2.4 69.8 0.8 H8 A:L2K1002 2.6 83.8 0.8 F1 A:L2K1002 2.7 71.7 0.8 O A:HOH1355 3.2 30.5 1.0 O A:HOH1207 3.5 23.0 1.0 O A:HOH1269 3.5 26.8 1.0 C2 A:L2K1002 3.6 70.2 0.8 C9 A:L2K1002 3.6 61.7 0.8 HB3 A:TYR186 3.8 13.9 1.0 C3 A:L2K1002 4.1 63.0 0.8 O A:TYR186 4.2 11.6 1.0 O A:HOH1412 4.5 35.1 1.0 H9 A:L2K1002 4.5 84.3 0.8 H7 A:L2K1002 4.5 74.0 0.8 HD3 A:ARG188 4.6 17.2 1.0 CB A:TYR186 4.7 11.6 1.0 HG2 A:ARG188 4.8 12.9 1.0 HG3 A:ARG188 4.9 12.9 1.0 HG A:SER262 4.9 21.0 1.0 HB2 A:TYR186 4.9 13.9 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A11A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1002 b:71.7 occ:0.82 F1 A:L2K1002 0.0 71.7 0.8 C10 A:L2K1002 1.4 63.0 0.8 HD3 A:ARG188 2.3 17.2 1.0 C A:L2K1002 2.3 64.2 0.8 C9 A:L2K1002 2.4 61.7 0.8 F A:L2K1002 2.7 66.0 0.8 H7 A:L2K1002 2.7 74.0 0.8 HB3 A:TYR186 2.7 13.9 1.0 HH11 A:ARG188 2.7 18.8 1.0 CD A:ARG188 3.1 14.3 1.0 HB2 A:TYR186 3.1 13.9 1.0 HG3 A:ARG188 3.2 12.9 1.0 NH1 A:ARG188 3.2 15.6 1.0 CB A:TYR186 3.3 11.6 1.0 O A:HOH1355 3.4 30.5 1.0 CG A:ARG188 3.5 10.8 1.0 HG2 A:ARG188 3.5 12.9 1.0 C1 A:L2K1002 3.6 69.8 0.8 NE A:ARG188 3.6 14.2 1.0 C3 A:L2K1002 3.6 63.0 0.8 CZ A:ARG188 3.7 13.7 1.0 HH12 A:ARG188 3.7 18.8 1.0 HD2 A:ARG188 3.9 17.2 1.0 O A:HOH1207 4.0 23.0 1.0 O A:TYR186 4.0 11.6 1.0 CG A:TYR186 4.1 13.8 1.0 C2 A:L2K1002 4.1 70.2 0.8 HE A:ARG188 4.3 17.1 1.0 H8 A:L2K1002 4.5 83.8 0.8 CA A:TYR186 4.6 9.7 1.0 HD2 A:TYR186 4.6 16.4 1.0 C A:TYR186 4.6 11.5 1.0 HG A:SER262 4.6 21.0 1.0 CD2 A:TYR186 4.7 13.7 1.0 NH2 A:ARG188 4.8 14.8 1.0 O A:HOH1269 4.8 26.8 1.0 CD1 A:TYR186 4.8 13.9 1.0 HD1 A:TYR186 4.8 16.7 1.0 C4 A:L2K1002 4.9 66.2 0.8 HA A:TYR186 5.0 11.6 1.0

G.M.A.Lima, E.Jagudin, V.Talibov, L.S.Benz, C.Marullo, T.Barthel, J.Wollenhaupt, M.S.Weiss, U.Mueller. Fragmaxapp: Crystallographic Fragment-Screening Data-Analysis and Project-Management System Acta Crystallogr.,Sect.D V. 77 2021.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798321003818