Chlorine in PDB 7jtw: Crystal Structure of Rorgt with Compound (4R)-6-[(2,5-Dichloro-3- {[(2R,4R)-1-(Cyclopentanecarbonyl)-2-Methylpiperidin-4- Yl]Oxy}Phenyl)Amino]-6-Oxo-4-Phenylhexanoic Acid

The structure of Crystal Structure of Rorgt with Compound (4R)-6-[(2,5-Dichloro-3- {[(2R,4R)-1-(Cyclopentanecarbonyl)-2-Methylpiperidin-4- Yl]Oxy}Phenyl)Amino]-6-Oxo-4-Phenylhexanoic Acid, PDB code: 7jtw was solved by X.Min, Z.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.22 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.991, 61.991, 156.838, 90, 90, 90
R / Rfree (%)	19.8 / 23.3

The binding sites of Chlorine atom in the Crystal Structure of Rorgt with Compound (4R)-6-[(2,5-Dichloro-3- {[(2R,4R)-1-(Cyclopentanecarbonyl)-2-Methylpiperidin-4- Yl]Oxy}Phenyl)Amino]-6-Oxo-4-Phenylhexanoic Acid (pdb code 7jtw). 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 Rorgt with Compound (4R)-6-[(2,5-Dichloro-3- {[(2R,4R)-1-(Cyclopentanecarbonyl)-2-Methylpiperidin-4- Yl]Oxy}Phenyl)Amino]-6-Oxo-4-Phenylhexanoic Acid, PDB code: 7jtw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Rorgt with Compound (4R)-6-[(2,5-Dichloro-3- {[(2R,4R)-1-(Cyclopentanecarbonyl)-2-Methylpiperidin-4- Yl]Oxy}Phenyl)Amino]-6-Oxo-4-Phenylhexanoic Acid


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 Rorgt with Compound (4R)-6-[(2,5-Dichloro-3- {[(2R,4R)-1-(Cyclopentanecarbonyl)-2-Methylpiperidin-4- Yl]Oxy}Phenyl)Amino]-6-Oxo-4-Phenylhexanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:23.2 occ:1.00 CL2 A:VK4601 0.0 23.2 1.0 C3 A:VK4601 1.7 20.4 1.0 C4 A:VK4601 2.7 19.5 1.0 OG A:SER404 2.7 25.2 1.0 C2 A:VK4601 2.7 17.5 1.0 CB A:SER404 3.5 27.1 1.0 O A:MET365 3.7 20.6 1.0 CB A:MET365 3.9 17.9 1.0 C5 A:VK4601 4.0 18.7 1.0 C1 A:VK4601 4.0 20.3 1.0 C A:MET365 4.0 19.7 1.0 CG1 A:VAL376 4.1 16.4 1.0 CB A:TYR369 4.2 20.4 1.0 CG2 A:ILE400 4.3 24.2 1.0 C6 A:VK4601 4.5 18.5 1.0 CD1 A:TYR369 4.5 22.1 1.0 N A:CYS366 4.5 18.8 1.0 CA A:MET365 4.6 19.1 1.0 O A:ILE400 4.6 19.7 1.0 O A:HOH731 4.6 26.1 1.0 SD A:MET365 4.6 32.1 1.0 CG A:MET365 4.7 17.7 1.0 CA A:CYS366 4.7 17.0 1.0 CG A:TYR369 4.7 21.8 1.0 CA A:SER404 4.9 22.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Rorgt with Compound (4R)-6-[(2,5-Dichloro-3- {[(2R,4R)-1-(Cyclopentanecarbonyl)-2-Methylpiperidin-4- Yl]Oxy}Phenyl)Amino]-6-Oxo-4-Phenylhexanoic Acid


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 Rorgt with Compound (4R)-6-[(2,5-Dichloro-3- {[(2R,4R)-1-(Cyclopentanecarbonyl)-2-Methylpiperidin-4- Yl]Oxy}Phenyl)Amino]-6-Oxo-4-Phenylhexanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:32.2 occ:1.00 CL7 A:VK4601 0.0 32.2 1.0 C6 A:VK4601 1.7 18.5 1.0 C1 A:VK4601 2.7 20.3 1.0 C5 A:VK4601 2.7 18.7 1.0 N24 A:VK4601 2.8 19.2 1.0 C9 A:VK4601 3.1 23.5 1.0 O8 A:VK4601 3.1 25.2 1.0 CD2 A:PHE378 3.4 21.9 1.0 C10 A:VK4601 3.5 25.8 1.0 O A:PHE377 3.7 19.5 1.0 CZ A:PHE388 3.7 20.9 1.0 CG2 A:VAL376 3.7 16.2 1.0 C39 A:VK4601 3.8 24.6 1.0 C25 A:VK4601 3.9 21.0 1.0 C2 A:VK4601 4.0 17.5 1.0 CB A:PHE378 4.0 17.9 1.0 C4 A:VK4601 4.0 19.5 1.0 C28 A:VK4601 4.0 18.3 1.0 C11 A:VK4601 4.0 39.5 1.0 CG A:PHE378 4.0 21.0 1.0 CE2 A:PHE378 4.3 22.2 1.0 CE1 A:PHE388 4.3 20.5 1.0 C34 A:VK4601 4.4 19.1 1.0 C27 A:VK4601 4.4 17.9 1.0 CB A:VAL376 4.4 16.3 1.0 C22 A:VK4601 4.5 36.8 1.0 C14 A:VK4601 4.5 22.2 1.0 C3 A:VK4601 4.5 20.4 1.0 CE2 A:PHE388 4.6 20.2 1.0 C A:PHE377 4.6 20.6 1.0 CA A:PHE378 4.7 16.7 1.0 O26 A:VK4601 4.7 22.0 1.0 C38 A:VK4601 4.8 24.8 1.0

R.Nakajima, H.Oono, K.Kumazawa, T.Ida, J.Hirata, R.D.White, X.Min, A.Guzman-Perez, Z.Wang, A.Symons, S.K.Singh, S.R.Mothe, S.Belyakov, A.Chakrabarti, S.Shuto. Discovery of 6-Oxo-4-Phenyl-Hexanoic Acid Derivatives As Rorgammat Inverse Agonists Showing Favorable Adme Profile Bioorg.Med.Chem.Lett. 2021.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2021.127786