Fluorine in PDB 8pc2: SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc

All present enzymatic activity of SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc:
5.2.1.8;

The structure of SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc, PDB code: 8pc2 was solved by C.Meyners, M.Walz, T.M.Geiger, F.Hausch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.74 / 2.80
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	138.646, 68.425, 159.256, 90, 114.45, 90
R / Rfree (%)	21 / 26.1

The binding sites of Fluorine atom in the SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc (pdb code 8pc2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc, PDB code: 8pc2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:67.9 occ:1.00 FAX B:XZW301 0.0 67.9 1.0 CAV B:XZW301 1.3 71.3 1.0 HAP B:XZW301 2.2 66.9 1.0 HA G:GLN85 2.3 64.1 1.0 CAU B:XZW301 2.4 68.3 1.0 CAY B:XZW301 2.4 75.8 1.0 CAZ B:XZW301 2.4 73.9 1.0 HGS B:XZW301 2.6 76.1 1.0 NAP B:XZW301 2.6 67.9 1.0 HAZ B:XZW301 2.6 73.5 1.0 HG2 G:GLN85 3.2 68.9 1.0 CA G:GLN85 3.2 61.7 1.0 HAY B:XZW301 3.3 75.4 1.0 HGT B:XZW301 3.3 72.7 1.0 OAW B:XZW301 3.5 69.3 1.0 HB3 G:GLN85 3.5 65.5 1.0 HH B:TYR112 3.5 30.0 0.0 HCT B:XZW301 3.6 66.2 1.0 OH B:TYR112 3.6 57.6 1.0 CB G:GLN85 3.7 65.6 1.0 O G:GLN85 3.7 52.1 1.0 C G:GLN85 3.8 58.5 1.0 O G:GLY84 3.8 71.7 1.0 CG G:GLN85 3.9 67.8 1.0 HCU B:XZW301 3.9 66.4 1.0 HGQ B:XZW301 4.0 54.7 1.0 HAS B:XZW301 4.0 60.9 1.0 CZ B:TYR112 4.1 57.4 1.0 CAO B:XZW301 4.1 63.0 1.0 N G:GLN85 4.2 70.1 1.0 HE1 B:TYR112 4.3 59.7 1.0 CCT B:XZW301 4.4 66.8 1.0 HGR B:XZW301 4.4 56.2 1.0 CE1 B:TYR112 4.4 62.2 1.0 HG3 G:GLN85 4.4 67.8 1.0 C G:GLY84 4.5 69.0 1.0 CCU B:XZW301 4.5 64.8 1.0 CAT B:XZW301 4.6 52.7 1.0 HAO B:XZW301 4.6 62.1 1.0 CAQ B:XZW301 4.7 60.3 1.0 HB2 G:GLN85 4.7 64.5 1.0 CAS B:XZW301 4.7 59.4 1.0 HG2 B:ARG69 4.7 84.8 1.0 CE2 B:TYR112 4.7 60.0 1.0 HGO B:XZW301 4.8 60.0 1.0 OAN B:XZW301 4.8 61.6 1.0 HDC B:XZW301 4.8 63.0 1.0 CAM B:XZW301 4.9 57.0 1.0 HHH B:XZW301 4.9 68.8 1.0 HE2 B:TYR112 4.9 60.6 1.0 CD G:GLN85 5.0 72.1 1.0 N G:VAL86 5.0 57.0 1.0

Fluorine binding site 2 out of 2 in the SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of SELDEG51 in Complex with FKBP51FK1 Domain and Pvhl:Elob:Eloc within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:65.7 occ:1.00 FAX A:XZW301 0.0 65.7 1.0 CAV A:XZW301 1.5 64.1 1.0 HAP A:XZW301 2.1 76.7 1.0 CAU A:XZW301 2.5 71.9 1.0 CAY A:XZW301 2.5 65.9 1.0 HA H:GLN85 2.5 79.5 1.0 NAP A:XZW301 2.6 78.4 1.0 CAZ A:XZW301 2.6 63.6 1.0 HGS A:XZW301 2.7 66.8 1.0 HAZ A:XZW301 2.8 64.2 1.0 HCT A:XZW301 3.1 89.2 1.0 HH A:TYR112 3.2 30.0 0.0 O H:GLN85 3.2 71.7 1.0 OH A:TYR112 3.3 78.0 1.0 CA H:GLN85 3.3 79.4 1.0 HAY A:XZW301 3.4 65.9 1.0 HGT A:XZW301 3.5 63.4 1.0 C H:GLN85 3.6 76.2 1.0 OAW A:XZW301 3.6 69.8 1.0 HB3 H:GLN85 3.7 81.6 1.0 HCU A:XZW301 3.8 89.8 1.0 HGR A:XZW301 3.8 78.0 1.0 CZ A:TYR112 3.8 76.0 1.0 HG2 H:GLN85 3.8 83.0 1.0 CCT A:XZW301 3.8 91.1 1.0 CB H:GLN85 4.0 82.2 1.0 CAO A:XZW301 4.0 74.9 1.0 HGQ A:XZW301 4.1 76.5 1.0 OAN A:XZW301 4.1 70.5 1.0 O H:GLY84 4.1 87.3 1.0 CCU A:XZW301 4.2 87.8 1.0 HE1 A:TYR112 4.2 72.1 1.0 CE1 A:TYR112 4.2 71.9 1.0 CAT A:XZW301 4.4 76.7 1.0 CG H:GLN85 4.4 83.4 1.0 CE2 A:TYR112 4.5 72.8 1.0 N H:GLN85 4.5 80.4 1.0 CAM A:XZW301 4.5 69.4 1.0 HHA A:XZW301 4.5 80.1 1.0 HDC A:XZW301 4.6 75.6 1.0 HGO A:XZW301 4.6 77.4 1.0 HE2 A:TYR112 4.6 74.2 1.0 HAO A:XZW301 4.6 74.3 1.0 N H:VAL86 4.7 78.0 1.0 C H:GLY84 4.8 83.1 1.0 CAQ A:XZW301 4.8 77.2 1.0 HB2 H:GLN85 4.9 81.8 1.0 HG3 H:GLN85 4.9 83.1 1.0 CCS A:XZW301 4.9 89.4 1.0

T.M.Geiger, M.Walz, C.Meyners, A.Kuehn, J.K.Dreizler, W.O.Sugiarto, E.Maciel, M.Zheng, F.Lermyte, F.Hausch. Discovery of A Potent Protac Enables Targeting of FKBP51'S Scaffolding Functions Angew.Chem.Int.Ed.Engl. 2023.
ISSN: ESSN 1521-3773
DOI: 10.1002/ANIE.202309706