Fluorine in PDB 6j1l: Crystal Structure Analysis of the Ror Gamma(C455E)

The structure of Crystal Structure Analysis of the Ror Gamma(C455E), PDB code: 6j1l was solved by Y.Zhang, C.C.Li, X.S.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.61 / 2.30
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	110.140, 110.140, 114.231, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 22.6

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 21;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure Analysis of the Ror Gamma(C455E) (pdb code 6j1l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 21 binding sites of Fluorine where determined in the Crystal Structure Analysis of the Ror Gamma(C455E), PDB code: 6j1l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:65.7 occ:1.00 FAW A:B6L601 0.0 65.7 1.0 CAR A:B6L601 1.4 64.6 1.0 CAQ A:B6L601 2.4 54.9 1.0 CAS A:B6L601 2.4 64.0 1.0 CAN A:B6L601 2.9 48.1 1.0 CAM A:B6L601 3.3 46.1 1.0 CAV A:B6L601 3.6 57.6 1.0 CAT A:B6L601 3.7 64.1 1.0 CAO A:B6L601 3.8 44.9 1.0 CD2 A:LEU324 4.0 65.7 1.0 CG2 A:ILE400 4.1 58.8 1.0 CAU A:B6L601 4.1 64.2 1.0 CAL A:B6L601 4.4 41.2 1.0 CD2 A:LEU362 4.7 66.7 1.0 CD1 A:LEU324 4.7 62.1 1.0 FBC A:B6L601 4.7 72.7 1.0 CG A:MET365 4.7 63.5 1.0 CAP A:B6L601 4.8 44.6 1.0 FBE A:B6L601 4.8 71.0 1.0 CG A:LEU324 4.9 64.9 1.0 CG1 A:ILE400 4.9 60.5 1.0 CAX A:B6L601 5.0 68.2 1.0 CAK A:B6L601 5.0 43.9 1.0

Fluorine binding site 2 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:72.7 occ:1.00 FBB A:B6L601 0.0 72.7 1.0 CAZ A:B6L601 1.4 72.4 1.0 FBC A:B6L601 2.2 72.7 1.0 FBD A:B6L601 2.2 74.0 1.0 CAX A:B6L601 2.3 68.2 1.0 FBF A:B6L601 2.4 69.3 1.0 OBA A:B6L601 2.7 67.1 1.0 CAY A:B6L601 2.8 68.4 1.0 FBE A:B6L601 3.5 71.0 1.0 CZ3 A:TRP317 3.7 0.4 1.0 CAT A:B6L601 3.7 64.1 1.0 CD2 A:LEU396 3.7 75.6 1.0 CD2 A:HIS479 3.8 0.2 1.0 FBG A:B6L601 4.0 66.5 1.0 CH2 A:TRP317 4.1 0.5 1.0 O A:HIS479 4.2 97.8 1.0 CAS A:B6L601 4.4 64.0 1.0 CB A:HIS479 4.4 93.6 1.0 CG A:HIS479 4.5 98.8 1.0 CG A:LEU396 4.5 74.0 1.0 CB A:ARG482 4.5 97.1 1.0 CA A:HIS479 4.6 91.4 1.0 CAU A:B6L601 4.6 64.2 1.0 CE3 A:TRP317 4.7 0.5 1.0 N A:LEU483 4.8 0.1 1.0 CB A:LEU483 4.8 0.1 1.0 C A:HIS479 4.8 93.9 1.0 NE2 A:HIS479 5.0 0.2 1.0

Fluorine binding site 3 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:72.7 occ:1.00 FBC A:B6L601 0.0 72.7 1.0 CAZ A:B6L601 1.4 72.4 1.0 FBD A:B6L601 2.2 74.0 1.0 FBB A:B6L601 2.2 72.7 1.0 CAX A:B6L601 2.4 68.2 1.0 CAS A:B6L601 2.8 64.0 1.0 CAT A:B6L601 2.9 64.1 1.0 FBE A:B6L601 3.0 71.0 1.0 CD2 A:HIS479 3.1 0.2 1.0 CAY A:B6L601 3.1 68.4 1.0 FBF A:B6L601 3.5 69.3 1.0 OBA A:B6L601 3.6 67.1 1.0 CG A:HIS479 3.7 98.8 1.0 CB A:HIS479 3.7 93.6 1.0 CAR A:B6L601 4.1 64.6 1.0 CAU A:B6L601 4.1 64.2 1.0 CD1 A:LEU324 4.2 62.1 1.0 NE2 A:HIS479 4.3 0.2 1.0 FBG A:B6L601 4.4 66.5 1.0 CA A:HIS479 4.6 91.4 1.0 O A:HIS479 4.7 97.8 1.0 FAW A:B6L601 4.7 65.7 1.0 CE A:MET358 5.0 88.9 1.0 ND1 A:HIS479 5.0 99.8 1.0 C A:HIS479 5.0 93.9 1.0

Fluorine binding site 4 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:74.0 occ:1.00 FBD A:B6L601 0.0 74.0 1.0 CAZ A:B6L601 1.4 72.4 1.0 FBC A:B6L601 2.2 72.7 1.0 FBB A:B6L601 2.2 72.7 1.0 CAX A:B6L601 2.3 68.2 1.0 OBA A:B6L601 2.6 67.1 1.0 CAT A:B6L601 2.9 64.1 1.0 CAU A:B6L601 3.5 64.2 1.0 CD1 A:LEU324 3.5 62.1 1.0 CAS A:B6L601 3.6 64.0 1.0 CAY A:B6L601 3.7 68.4 1.0 FBF A:B6L601 4.0 69.3 1.0 CD1 A:LEU483 4.1 0.1 1.0 CZ3 A:TRP317 4.2 0.4 1.0 FBE A:B6L601 4.3 71.0 1.0 CB A:LEU483 4.4 0.1 1.0 CAV A:B6L601 4.5 57.6 1.0 CD2 A:LEU483 4.5 0.1 1.0 CAR A:B6L601 4.6 64.6 1.0 CG A:LEU483 4.6 0.6 1.0 FBG A:B6L601 4.6 66.5 1.0 CE3 A:TRP317 4.6 0.5 1.0 CB A:CYS320 4.7 51.6 1.0 CG A:LEU324 4.9 64.9 1.0 CAQ A:B6L601 5.0 54.9 1.0

Fluorine binding site 5 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:71.0 occ:1.00 FBE A:B6L601 0.0 71.0 1.0 CAY A:B6L601 1.4 68.4 1.0 FBF A:B6L601 2.2 69.3 1.0 FBG A:B6L601 2.3 66.5 1.0 CAX A:B6L601 2.4 68.2 1.0 CAT A:B6L601 2.8 64.1 1.0 CAS A:B6L601 2.9 64.0 1.0 FBC A:B6L601 3.0 72.7 1.0 CAZ A:B6L601 3.1 72.4 1.0 CD2 A:HIS479 3.2 0.2 1.0 CG1 A:ILE400 3.4 60.5 1.0 FBB A:B6L601 3.5 72.7 1.0 NE2 A:HIS479 3.5 0.2 1.0 OBA A:B6L601 3.5 67.1 1.0 CAU A:B6L601 4.0 64.2 1.0 CG A:LEU396 4.1 74.0 1.0 CAR A:B6L601 4.1 64.6 1.0 O A:LEU396 4.2 64.0 1.0 CA A:ILE397 4.3 56.2 1.0 FBD A:B6L601 4.3 74.0 1.0 CD1 A:ILE400 4.3 64.8 1.0 CB A:ILE400 4.4 58.9 1.0 CG1 A:ILE397 4.4 70.5 1.0 C A:LEU396 4.4 61.6 1.0 CD2 A:LEU396 4.5 75.6 1.0 N A:ILE397 4.5 61.8 1.0 CG A:HIS479 4.5 98.8 1.0 CE1 A:HIS479 4.8 0.6 1.0 FAW A:B6L601 4.8 65.7 1.0 CB A:ILE397 4.9 63.1 1.0 CD1 A:LEU396 4.9 77.1 1.0 CB A:LEU396 5.0 66.9 1.0 CAV A:B6L601 5.0 57.6 1.0 CAQ A:B6L601 5.0 54.9 1.0 CG2 A:ILE400 5.0 58.8 1.0

Fluorine binding site 6 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:69.3 occ:1.00 FBF A:B6L601 0.0 69.3 1.0 CAY A:B6L601 1.3 68.4 1.0 FBE A:B6L601 2.2 71.0 1.0 FBG A:B6L601 2.2 66.5 1.0 CAX A:B6L601 2.3 68.2 1.0 FBB A:B6L601 2.4 72.7 1.0 OBA A:B6L601 2.7 67.1 1.0 CAZ A:B6L601 2.8 72.4 1.0 CD2 A:LEU396 3.0 75.6 1.0 CG A:LEU396 3.2 74.0 1.0 FBC A:B6L601 3.5 72.7 1.0 CAT A:B6L601 3.7 64.1 1.0 SG A:CYS393 3.9 82.7 1.0 CD2 A:HIS479 3.9 0.2 1.0 FBD A:B6L601 4.0 74.0 1.0 CB A:LEU396 4.1 66.9 1.0 CG1 A:ILE397 4.2 70.5 1.0 CAS A:B6L601 4.4 64.0 1.0 NE2 A:HIS479 4.4 0.2 1.0 CD1 A:LEU396 4.5 77.1 1.0 CD1 A:LEU391 4.5 48.9 1.0 CAU A:B6L601 4.6 64.2 1.0 N A:ILE397 4.6 61.8 1.0 CH2 A:TRP317 4.6 0.5 1.0 C A:LEU396 4.6 61.6 1.0 CZ3 A:TRP317 4.8 0.4 1.0 CA A:ILE397 4.9 56.2 1.0 O A:LEU396 4.9 64.0 1.0

Fluorine binding site 7 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:66.5 occ:1.00 FBG A:B6L601 0.0 66.5 1.0 CAY A:B6L601 1.4 68.4 1.0 FBF A:B6L601 2.2 69.3 1.0 FBE A:B6L601 2.3 71.0 1.0 CAX A:B6L601 2.3 68.2 1.0 OBA A:B6L601 2.6 67.1 1.0 CAT A:B6L601 2.9 64.1 1.0 CG1 A:ILE397 3.1 70.5 1.0 CAU A:B6L601 3.3 64.2 1.0 CD1 A:LEU391 3.6 48.9 1.0 CAS A:B6L601 3.7 64.0 1.0 CAZ A:B6L601 3.7 72.4 1.0 FBB A:B6L601 4.0 72.7 1.0 CB A:ILE397 4.1 63.1 1.0 CD1 A:ILE397 4.1 76.1 1.0 CA A:ILE397 4.2 56.2 1.0 FBC A:B6L601 4.4 72.7 1.0 CAV A:B6L601 4.4 57.6 1.0 CG2 A:ILE397 4.4 61.7 1.0 N A:ILE397 4.6 61.8 1.0 SG A:CYS393 4.6 82.7 1.0 FBD A:B6L601 4.6 74.0 1.0 CAR A:B6L601 4.7 64.6 1.0 CB A:PHE388 5.0 45.1 1.0 CG A:PHE388 5.0 45.8 1.0 CD1 A:PHE388 5.0 49.3 1.0 CG A:LEU396 5.0 74.0 1.0 CAQ A:B6L601 5.0 54.9 1.0

Fluorine binding site 8 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:57.1 occ:1.00 FAW B:B6L601 0.0 57.1 1.0 CAR B:B6L601 1.4 50.9 1.0 CAQ B:B6L601 2.4 44.0 1.0 CAS B:B6L601 2.4 53.7 1.0 CAN B:B6L601 2.9 41.1 1.0 CAM B:B6L601 3.1 40.5 1.0 CAV B:B6L601 3.6 49.3 1.0 CAT B:B6L601 3.7 53.4 1.0 CAO B:B6L601 3.9 39.6 1.0 CD2 B:LEU324 4.0 46.2 1.0 CAU B:B6L601 4.1 51.3 1.0 CE B:MET365 4.2 45.5 1.0 CD2 B:LEU362 4.3 50.3 1.0 CAL B:B6L601 4.3 36.4 1.0 CG B:MET365 4.4 47.6 1.0 CG1 B:ILE400 4.5 53.8 1.0 FBE B:B6L601 4.7 61.6 1.0 CD1 B:LEU324 4.8 44.3 1.0 CG B:LEU324 4.9 48.9 1.0 FBD B:B6L601 4.9 57.4 1.0 CAP B:B6L601 4.9 39.3 1.0

Fluorine binding site 9 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:54.5 occ:1.00 FBB B:B6L601 0.0 54.5 1.0 CAZ B:B6L601 1.4 55.3 1.0 FBD B:B6L601 2.2 57.4 1.0 FBC B:B6L601 2.3 52.9 1.0 CAX B:B6L601 2.3 55.4 1.0 OBA B:B6L601 2.6 57.0 1.0 CAT B:B6L601 2.9 53.4 1.0 CAU B:B6L601 3.3 51.3 1.0 CZ3 B:TRP317 3.4 62.4 1.0 CAY B:B6L601 3.6 58.0 1.0 CD1 B:LEU483 3.7 58.4 1.0 CAS B:B6L601 3.8 53.7 1.0 CD1 B:LEU324 3.9 44.3 1.0 FBF B:B6L601 4.0 57.7 1.0 FBE B:B6L601 4.0 61.6 1.0 CD2 B:LEU483 4.0 68.3 1.0 CE3 B:TRP317 4.1 60.0 1.0 CB B:LEU483 4.2 69.0 1.0 CG B:LEU483 4.2 62.6 1.0 CB B:CYS320 4.3 40.6 1.0 CAV B:B6L601 4.4 49.3 1.0 CH2 B:TRP317 4.5 60.7 1.0 FBG B:B6L601 4.6 60.9 1.0 CAR B:B6L601 4.8 50.9 1.0 O B:HIS479 4.9 55.2 1.0 SG B:CYS320 5.0 44.7 1.0

Fluorine binding site 10 out of 21 in the Crystal Structure Analysis of the Ror Gamma(C455E)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure Analysis of the Ror Gamma(C455E) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:52.9 occ:1.00 FBC B:B6L601 0.0 52.9 1.0 CAZ B:B6L601 1.4 55.3 1.0 FBD B:B6L601 2.2 57.4 1.0 FBB B:B6L601 2.3 54.5 1.0 CAX B:B6L601 2.4 55.4 1.0 FBF B:B6L601 2.5 57.7 1.0 CAY B:B6L601 2.8 58.0 1.0 OBA B:B6L601 2.9 57.0 1.0 FBE B:B6L601 3.1 61.6 1.0 O B:HIS479 3.5 55.2 1.0 CZ3 B:TRP317 3.6 62.4 1.0 ND1 B:HIS479 3.7 70.4 1.0 CAT B:B6L601 3.7 53.4 1.0 CH2 B:TRP317 4.0 60.7 1.0 CB B:HIS479 4.0 65.2 1.0 FBG B:B6L601 4.1 60.9 1.0 C B:HIS479 4.1 63.9 1.0 CA B:HIS479 4.2 65.4 1.0 CG B:HIS479 4.3 71.6 1.0 CB B:LEU483 4.4 69.0 1.0 CAS B:B6L601 4.5 53.7 1.0 CD1 B:LEU396 4.5 60.5 1.0 CAU B:B6L601 4.7 51.3 1.0 CE3 B:TRP317 4.8 60.0 1.0 CE1 B:HIS479 4.8 70.1 1.0 N B:LEU483 4.9 81.0 1.0

Y.Zhang, X.Wu, X.Xue, C.Li, J.Wang, R.Wang, C.Zhang, C.Wang, Y.Shi, L.Zou, Q.Li, Z.Huang, X.Hao, K.Loomes, D.Wu, H.W.Chen, J.Xu, Y.Xu. Discovery and Characterization of XY101, A Potent, Selective, and Orally Bioavailable Ror Gamma Inverse Agonist For Treatment of Castration-Resistant Prostate Cancer. J.Med.Chem. V. 62 4716 2019.
ISSN: ISSN 0022-2623
PubMed: 30964293
DOI: 10.1021/ACS.JMEDCHEM.9B00327