Fluorine in PDB 6slz: Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist

The structure of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist, PDB code: 6slz was solved by J.Amaudrut, M.A.Argiriadi, M.Barth, E.C.Breinlinger, D.J.Calderwood, K.P.Cusack, M.E.Kort, C.Montalbetti, D.Potin, O.Poupardin, L.Spitzer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.45 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.670, 56.330, 80.920, 90.00, 124.76, 90.00
R / Rfree (%)	20.6 / 27.8

The structure of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist (pdb code 6slz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist, PDB code: 6slz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


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 Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:60.2 occ:1.00 F14 A:LK8601 0.0 60.2 1.0 C11 A:LK8601 1.3 59.2 1.0 C7 A:LK8601 2.1 52.1 1.0 F13 A:LK8601 2.2 60.9 1.0 F12 A:LK8601 2.2 68.7 1.0 C1 A:LK8601 2.6 53.5 1.0 C2 A:LK8601 2.6 52.8 1.0 C8 A:LK8601 3.2 51.0 1.0 CD2 A:LEU396 3.4 54.3 1.0 C6 A:LK8601 3.9 55.6 1.0 C3 A:LK8601 3.9 52.6 1.0 CB A:HIS479 4.0 83.1 1.0 CD1 A:LEU396 4.1 51.6 1.0 CG A:LEU396 4.3 49.3 1.0 C9 A:LK8601 4.4 54.9 1.0 O A:CYS476 4.4 87.4 1.0 C A:HIS479 4.4 80.2 1.0 SG A:CYS476 4.5 97.6 1.0 O A:HIS479 4.5 69.5 1.0 CB A:CYS476 4.6 0.3 1.0 N10 A:LK8601 4.6 53.7 1.0 N A:VAL480 4.7 82.5 1.0 CA A:CYS476 4.7 0.7 1.0 CH2 A:TRP317 4.7 43.2 1.0 CA A:VAL480 4.7 81.6 1.0 CA A:HIS479 4.7 85.9 1.0 C5 A:LK8601 4.9 53.5 1.0 C4 A:LK8601 4.9 54.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


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 Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:68.7 occ:1.00 F12 A:LK8601 0.0 68.7 1.0 C11 A:LK8601 1.3 59.2 1.0 C7 A:LK8601 2.2 52.1 1.0 F14 A:LK8601 2.2 60.2 1.0 F13 A:LK8601 2.2 60.9 1.0 C8 A:LK8601 2.5 51.0 1.0 CB A:CYS476 3.1 0.3 1.0 SG A:CYS476 3.1 97.6 1.0 C2 A:LK8601 3.5 52.8 1.0 C9 A:LK8601 3.8 54.9 1.0 CA A:CYS476 3.9 0.7 1.0 O A:CYS476 4.0 87.4 1.0 C1 A:LK8601 4.1 53.5 1.0 CB A:VAL480 4.2 79.6 1.0 CG A:MET358 4.2 44.6 1.0 CG2 A:VAL480 4.3 75.4 1.0 C A:CYS476 4.4 95.9 1.0 CA A:VAL480 4.4 81.6 1.0 C3 A:LK8601 4.5 52.6 1.0 N10 A:LK8601 4.7 53.7 1.0 C15 A:LK8601 4.7 60.3 1.0 N A:VAL480 4.9 82.5 1.0 SD A:MET358 4.9 51.5 1.0 CE A:MET358 4.9 54.4 1.0 CD1 A:LEU483 5.0 63.4 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


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 Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:60.9 occ:1.00 F13 A:LK8601 0.0 60.9 1.0 C11 A:LK8601 1.3 59.2 1.0 C7 A:LK8601 2.1 52.1 1.0 F14 A:LK8601 2.2 60.2 1.0 F12 A:LK8601 2.2 68.7 1.0 C2 A:LK8601 2.8 52.8 1.0 C1 A:LK8601 2.9 53.5 1.0 C8 A:LK8601 3.2 51.0 1.0 CD1 A:LEU483 3.3 63.4 1.0 CD2 A:LEU324 3.7 54.3 1.0 C3 A:LK8601 4.0 52.6 1.0 CG A:LEU483 4.1 60.4 1.0 C6 A:LK8601 4.2 55.6 1.0 CA A:VAL480 4.2 81.6 1.0 C9 A:LK8601 4.3 54.9 1.0 CD2 A:LEU483 4.4 57.0 1.0 CG2 A:VAL480 4.4 75.4 1.0 CE A:MET358 4.5 54.4 1.0 CB A:VAL480 4.5 79.6 1.0 O A:HIS479 4.6 69.5 1.0 N10 A:LK8601 4.7 53.7 1.0 N A:VAL480 4.8 82.5 1.0 C A:HIS479 4.8 80.2 1.0 CZ3 A:TRP317 4.9 45.6 1.0 CG A:LEU324 4.9 53.3 1.0 O A:VAL480 4.9 70.6 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:67.3 occ:1.00 F14 B:LK8601 0.0 67.3 1.0 C11 B:LK8601 1.3 67.8 1.0 C7 B:LK8601 2.1 68.0 1.0 F13 B:LK8601 2.2 79.6 1.0 F12 B:LK8601 2.2 67.4 1.0 C2 B:LK8601 2.7 62.6 1.0 C1 B:LK8601 2.7 64.2 1.0 CD1 B:LEU483 3.1 71.4 1.0 C8 B:LK8601 3.2 66.0 1.0 CD2 B:LEU324 3.6 41.2 1.0 CG B:LEU483 3.7 66.2 1.0 CD2 B:LEU483 3.8 69.1 1.0 C3 B:LK8601 4.0 62.1 1.0 C6 B:LK8601 4.0 64.0 1.0 CA B:VAL480 4.2 67.5 1.0 C9 B:LK8601 4.4 59.1 1.0 CZ3 B:TRP317 4.6 46.2 1.0 CG2 B:VAL480 4.6 59.8 1.0 N10 B:LK8601 4.6 54.1 1.0 CB B:VAL480 4.7 65.3 1.0 N B:VAL480 4.7 66.9 1.0 O B:HIS479 4.8 56.9 1.0 CG B:LEU324 4.9 41.6 1.0 CE B:MET358 4.9 61.5 1.0 C4 B:LK8601 4.9 61.1 1.0 C5 B:LK8601 4.9 61.9 1.0 C B:HIS479 4.9 71.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:67.4 occ:1.00 F12 B:LK8601 0.0 67.4 1.0 C11 B:LK8601 1.3 67.8 1.0 C7 B:LK8601 2.2 68.0 1.0 F14 B:LK8601 2.2 67.3 1.0 F13 B:LK8601 2.2 79.6 1.0 C2 B:LK8601 2.9 62.6 1.0 C1 B:LK8601 3.0 64.2 1.0 C8 B:LK8601 3.3 66.0 1.0 CD2 B:LEU396 3.7 56.9 1.0 CB B:CYS476 4.0 95.5 1.0 CD1 B:LEU396 4.0 54.1 1.0 O B:CYS476 4.0 79.4 1.0 CA B:CYS476 4.2 92.6 1.0 C3 B:LK8601 4.2 62.1 1.0 N B:VAL480 4.2 66.9 1.0 C6 B:LK8601 4.3 64.0 1.0 CA B:VAL480 4.3 67.5 1.0 CB B:HIS479 4.3 83.1 1.0 CG B:LEU396 4.4 54.0 1.0 C B:HIS479 4.4 71.4 1.0 C9 B:LK8601 4.5 59.1 1.0 C B:CYS476 4.6 92.7 1.0 O B:HIS479 4.7 56.9 1.0 CB B:VAL480 4.7 65.3 1.0 N10 B:LK8601 4.8 54.1 1.0 CA B:HIS479 5.0 77.9 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:79.6 occ:1.00 F13 B:LK8601 0.0 79.6 1.0 C11 B:LK8601 1.3 67.8 1.0 F14 B:LK8601 2.2 67.3 1.0 F12 B:LK8601 2.2 67.4 1.0 C7 B:LK8601 2.2 68.0 1.0 C8 B:LK8601 2.6 66.0 1.0 CB B:CYS476 3.0 95.5 1.0 C2 B:LK8601 3.6 62.6 1.0 CB B:VAL480 3.8 65.3 1.0 CG2 B:VAL480 3.8 59.8 1.0 CA B:CYS476 3.9 92.6 1.0 C9 B:LK8601 4.0 59.1 1.0 CA B:VAL480 4.0 67.5 1.0 CG B:MET358 4.2 55.7 1.0 O B:CYS476 4.2 79.4 1.0 C1 B:LK8601 4.2 64.2 1.0 CD1 B:LEU483 4.3 71.4 1.0 SG B:CYS476 4.3 95.5 1.0 C B:CYS476 4.5 92.7 1.0 N B:VAL480 4.5 66.9 1.0 CE B:MET358 4.6 61.5 1.0 SD B:MET358 4.6 55.9 1.0 C3 B:LK8601 4.6 62.1 1.0 N10 B:LK8601 4.8 54.1 1.0 C15 B:LK8601 4.9 62.8 1.0 CD2 B:LEU324 5.0 41.2 1.0

J.Amaudrut, M.A.Argiriadi, M.Barth, E.C.Breinlinger, D.J.Calderwood, K.P.Cusack, M.E.Kort, C.Montalbetti, D.Potin, O.Poupardin, L.Spitzer. Crystal Structure of Human Ror Gamma Lbd in Complex with A (Quinolinoxymethyl)Benzamide Inverse Agonist To Be Published.