Fluorine in PDB 6z10: Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist

The structure of Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist, PDB code: 6z10 was solved by M.Haffke, F.Villard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.12 / 2.27
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.839, 151.003, 68.211, 90.00, 112.29, 90.00
R / Rfree (%)	20.4 / 22.3

The structure of Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist (pdb code 6z10). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist, PDB code: 6z10:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:51.0 occ:1.00 F33 A:Q4T401 0.0 51.0 1.0 C19 A:Q4T401 1.3 50.6 1.0 C18 A:Q4T401 2.3 50.4 1.0 C20 A:Q4T401 2.4 50.7 1.0 CE1 A:PHE280 3.1 49.3 1.0 CE1 A:TYR244 3.2 53.0 1.0 OH A:TYR244 3.3 55.2 1.0 CZ A:TYR244 3.3 53.7 1.0 C17 A:Q4T401 3.6 50.5 1.0 C21 A:Q4T401 3.6 50.7 1.0 CZ A:PHE280 3.9 49.3 1.0 CD A:ARG276 4.0 47.5 1.0 CD1 A:TYR244 4.0 52.2 1.0 CD1 A:PHE280 4.0 48.7 1.0 C16 A:Q4T401 4.1 50.3 1.0 O A:HOH512 4.1 55.6 1.0 CB A:ARG276 4.2 47.4 1.0 CG A:ARG276 4.2 47.1 1.0 CE2 A:TYR244 4.2 52.8 1.0 CA A:ARG276 4.6 47.8 1.0 O A:ARG276 4.8 48.5 1.0 CG A:TYR244 4.8 51.2 1.0 CD2 A:TYR244 4.8 52.1 1.0 C22 A:Q4T401 4.9 50.6 1.0 CD2 A:LEU102 5.0 50.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:51.5 occ:1.00 F34 A:Q4T401 0.0 51.5 1.0 C10 A:Q4T401 1.3 51.4 1.0 C9 A:Q4T401 2.3 51.8 1.0 C11 A:Q4T401 2.4 50.3 1.0 C6 A:Q4T401 2.7 53.0 1.0 N14 A:Q4T401 2.7 49.8 1.0 O25 A:Q4T401 2.8 51.2 1.0 F36 A:Q4T401 2.9 54.0 1.0 C13 A:Q4T401 3.0 49.6 1.0 C1 A:Q4T401 3.0 54.0 1.0 OH A:TYR79 3.6 57.4 1.0 O A:HOH561 3.6 52.8 1.0 C8 A:Q4T401 3.6 51.0 1.0 C12 A:Q4T401 3.7 50.2 1.0 O A:HOH537 3.7 43.0 1.0 C5 A:Q4T401 3.7 54.1 1.0 NH2 A:ARG95 3.7 42.8 1.0 NH1 A:ARG95 3.8 44.7 1.0 CZ A:ARG95 3.8 46.2 1.0 C16 A:Q4T401 4.0 50.3 1.0 C23 A:Q4T401 4.0 50.7 1.0 C7 A:Q4T401 4.1 50.2 1.0 C2 A:Q4T401 4.1 54.7 1.0 O15 A:Q4T401 4.2 49.1 1.0 CZ A:TYR79 4.2 55.6 1.0 C22 A:Q4T401 4.4 50.6 1.0 CE2 A:TYR79 4.4 54.8 1.0 CG A:LEU75 4.5 48.5 1.0 C17 A:Q4T401 4.6 50.5 1.0 NE A:ARG95 4.6 46.8 1.0 C4 A:Q4T401 4.7 55.0 1.0 CD2 A:LEU75 4.8 48.8 1.0 C3 A:Q4T401 4.8 55.3 1.0 CD1 A:LEU75 4.9 48.1 1.0 C21 A:Q4T401 4.9 50.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of A Humanized (K18E, K269N) Rat Succinate Receptor SUCNR1 (GPR91) in Complex with A Nanobody and Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:54.0 occ:1.00 F36 A:Q4T401 0.0 54.0 1.0 C1 A:Q4T401 1.3 54.0 1.0 C2 A:Q4T401 2.3 54.7 1.0 C6 A:Q4T401 2.4 53.0 1.0 C9 A:Q4T401 2.8 51.8 1.0 F34 A:Q4T401 2.9 51.5 1.0 CG A:LEU75 3.0 48.5 1.0 C10 A:Q4T401 3.1 51.4 1.0 CE2 A:TYR79 3.4 54.8 1.0 CD1 A:LEU75 3.5 48.1 1.0 CB A:LEU75 3.6 48.9 1.0 C3 A:Q4T401 3.6 55.3 1.0 C5 A:Q4T401 3.6 54.1 1.0 CA A:LEU75 3.6 50.0 1.0 C8 A:Q4T401 3.8 51.0 1.0 CZ A:TYR79 3.8 55.6 1.0 O A:LEU75 3.9 51.9 1.0 CD2 A:TYR79 3.9 54.4 1.0 CD2 A:LEU75 4.1 48.8 1.0 C4 A:Q4T401 4.1 55.0 1.0 O25 A:Q4T401 4.2 51.2 1.0 C11 A:Q4T401 4.2 50.3 1.0 OH A:TYR79 4.2 57.4 1.0 C A:LEU75 4.2 50.8 1.0 CB A:SER78 4.4 54.1 1.0 CE1 A:TYR79 4.6 54.7 1.0 CG A:TYR79 4.6 54.0 1.0 C7 A:Q4T401 4.8 50.2 1.0 N A:LEU75 4.9 50.3 1.0 CD1 A:TYR79 4.9 54.0 1.0 C12 A:Q4T401 4.9 50.2 1.0 CZ3 A:TRP84 4.9 55.8 1.0 OG A:SER78 4.9 55.9 1.0

J.Velcicky, R.Wilcken, S.Cotesta, P.Janser, A.Schlapbach, T.Wagner, P.Piechon, F.Villard, R.Bouhelal, F.Piller, S.Harlfinger, R.Stringer, D.Fehlmann, K.Kaupmann, A.Littlewood-Evans, M.Haffke, N.Gommermann. Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with A Salt Bridge For the Improvement of Oral Exposure. J.Med.Chem. V. 63 9856 2020.
ISSN: ISSN 0022-2623
PubMed: 32856916
DOI: 10.1021/ACS.JMEDCHEM.0C01020