Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl401 b:56.7 occ:1.00 CL1 A:Q4T401 0.0 56.7 1.0 C3 A:Q4T401 1.7 55.3 1.0 C4 A:Q4T401 2.7 55.0 1.0 C2 A:Q4T401 2.7 54.7 1.0 O26 A:Q4T401 2.9 55.7 1.0 O A:SER78 3.5 54.6 1.0 C A:SER78 3.7 54.3 1.0 N A:ASN83 3.9 62.3 1.0 C A:ASN83 3.9 61.4 1.0 C A:GLY82 3.9 62.6 1.0 CD1 A:TYR79 4.0 54.0 1.0 C5 A:Q4T401 4.0 54.1 1.0 CA A:ASN83 4.0 62.5 1.0 CB A:SER78 4.0 54.1 1.0 C1 A:Q4T401 4.0 54.0 1.0 O A:GLY82 4.0 63.1 1.0 N A:TYR79 4.1 54.6 1.0 O A:ASN83 4.1 61.7 1.0 CA A:TYR79 4.2 55.1 1.0 CE1 A:TYR79 4.3 54.7 1.0 C27 A:Q4T401 4.3 56.3 1.0 N A:TRP84 4.3 59.5 1.0 CA A:SER78 4.5 53.7 1.0 C6 A:Q4T401 4.5 53.0 1.0 C31 A:Q4T401 4.6 56.0 1.0 N29 A:Q4T401 4.6 56.4 1.0 CG A:TYR79 4.6 54.0 1.0 CA A:GLY82 4.6 62.0 1.0 O A:HOH530 4.8 58.8 1.0 C28 A:Q4T401 4.9 56.5 1.0 C32 A:Q4T401 4.9 56.2 1.0 CA A:TRP84 5.0 58.0 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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:Cl415 b:66.8 occ:1.00 OG A:SER174 3.6 62.5 1.0 N A:ASP170 3.8 53.8 1.0 CB A:SER173 3.9 58.7 1.0 N29 A:Q4T401 4.0 56.4 1.0 C28 A:Q4T401 4.1 56.5 1.0 CA A:VAL169 4.3 57.6 1.0 CB A:ASP170 4.3 52.7 1.0 C30 A:Q4T401 4.5 56.1 1.0 CB A:VAL169 4.6 57.7 1.0 C A:VAL169 4.6 55.4 1.0 O A:ASP170 4.6 53.2 1.0 CA A:ASP170 4.6 52.9 1.0 OG A:SER173 4.6 61.7 1.0 CG1 A:VAL169 4.7 58.6 1.0 CB A:SER174 4.9 60.2 1.0 O A:HOH561 5.0 52.8 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