Fluorine in PDB 6q2w: Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide Inverse Agonist

Protein crystallography data

The structure of Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide Inverse Agonist, PDB code: 6q2w was solved by F.Ciesielski, 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) 46.20 / 1.99
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 127.120, 56.200, 81.400, 90.00, 125.06, 90.00
R / Rfree (%) 18.7 / 23.2

Other elements in 6q2w:

The structure of Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide Inverse Agonist also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide Inverse Agonist (pdb code 6q2w). 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 Quinoline Sulfonamide Inverse Agonist, PDB code: 6q2w:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6q2w

Go back to Fluorine Binding Sites List in 6q2w
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:41.5
occ:1.00
F22 A:HBW1001 0.0 41.5 1.0
C21 A:HBW1001 1.3 42.3 1.0
F23 A:HBW1001 2.1 43.6 1.0
F24 A:HBW1001 2.2 41.1 1.0
C18 A:HBW1001 2.3 38.8 1.0
N17 A:HBW1001 2.9 34.1 1.0
C19 A:HBW1001 3.4 39.2 1.0
CG1 A:VAL361 3.4 32.3 1.0
CE A:MET365 3.6 50.8 1.0
CD1 A:LEU324 3.7 46.1 1.0
SD A:MET358 3.9 44.3 1.0
N A:LEU362 4.0 32.8 1.0
CB A:VAL361 4.0 33.2 1.0
CA A:LEU362 4.1 32.1 1.0
C16 A:HBW1001 4.2 45.1 1.0
O A:MET358 4.2 32.0 1.0
C A:VAL361 4.3 33.8 1.0
CB A:LEU362 4.4 32.1 1.0
CG A:MET358 4.4 42.8 1.0
CG A:LEU324 4.6 43.0 1.0
C20 A:HBW1001 4.6 40.6 1.0
O A:VAL361 4.7 31.2 1.0
CA A:VAL361 4.8 33.2 1.0
C15 A:HBW1001 4.9 42.2 1.0
CD1 A:LEU362 5.0 38.7 1.0

Fluorine binding site 2 out of 6 in 6q2w

Go back to Fluorine Binding Sites List in 6q2w
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:41.1
occ:1.00
F24 A:HBW1001 0.0 41.1 1.0
C21 A:HBW1001 1.3 42.3 1.0
F22 A:HBW1001 2.2 41.5 1.0
F23 A:HBW1001 2.2 43.6 1.0
C18 A:HBW1001 2.3 38.8 1.0
N17 A:HBW1001 2.7 34.1 1.0
CD1 A:LEU362 3.3 38.7 1.0
CE A:MET365 3.3 50.8 1.0
C19 A:HBW1001 3.5 39.2 1.0
CB A:LEU362 3.7 32.1 1.0
CA A:LEU362 3.8 32.1 1.0
C16 A:HBW1001 4.0 45.1 1.0
CG A:LEU362 4.1 35.5 1.0
CG2 A:ILE400 4.1 37.1 1.0
CD1 A:ILE400 4.1 36.6 1.0
SD A:MET365 4.2 54.7 1.0
CG1 A:ILE400 4.4 37.4 1.0
N A:LEU362 4.4 32.8 1.0
C20 A:HBW1001 4.6 40.6 1.0
O10 A:HBW1001 4.8 46.3 1.0
CD2 A:LEU362 4.8 37.5 1.0
C15 A:HBW1001 4.9 42.2 1.0
SG A:CYS476 4.9 38.7 0.5
C11 A:HBW1001 4.9 47.0 1.0
CB A:ILE400 4.9 35.9 1.0

Fluorine binding site 3 out of 6 in 6q2w

Go back to Fluorine Binding Sites List in 6q2w
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:43.6
occ:1.00
F23 A:HBW1001 0.0 43.6 1.0
C21 A:HBW1001 1.3 42.3 1.0
F22 A:HBW1001 2.1 41.5 1.0
F24 A:HBW1001 2.2 41.1 1.0
C18 A:HBW1001 2.3 38.8 1.0
C19 A:HBW1001 2.6 39.2 1.0
SG A:CYS476 3.2 38.7 0.5
N17 A:HBW1001 3.5 34.1 1.0
CB A:LEU362 3.6 32.1 1.0
CG A:MET358 3.6 42.8 1.0
O A:MET358 3.6 32.0 1.0
SD A:MET358 4.0 44.3 1.0
C20 A:HBW1001 4.0 40.6 1.0
CA A:CYS476 4.1 47.6 0.5
CA A:CYS476 4.1 44.2 0.5
CA A:LEU362 4.1 32.1 1.0
CB A:CYS476 4.1 47.3 0.5
CB A:CYS476 4.1 40.5 0.5
N A:LEU362 4.2 32.8 1.0
CD1 A:LEU362 4.3 38.7 1.0
CG A:LEU362 4.4 35.5 1.0
C A:MET358 4.5 33.0 1.0
C16 A:HBW1001 4.6 45.1 1.0
CD2 A:LEU362 4.7 37.5 1.0
CB A:MET358 4.8 34.0 1.0
C15 A:HBW1001 4.9 42.2 1.0
N25 A:HBW1001 4.9 45.1 1.0
O A:CYS476 4.9 57.4 1.0
N A:CYS476 4.9 43.4 1.0
O A:LEU475 5.0 44.2 1.0

Fluorine binding site 4 out of 6 in 6q2w

Go back to Fluorine Binding Sites List in 6q2w
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:47.9
occ:1.00
F22 B:HBW1001 0.0 47.9 1.0
C21 B:HBW1001 1.3 44.7 1.0
F24 B:HBW1001 2.1 44.7 1.0
F23 B:HBW1001 2.1 46.7 1.0
C18 B:HBW1001 2.4 38.6 1.0
N17 B:HBW1001 2.9 34.6 1.0
CG1 B:VAL361 3.4 30.6 1.0
CE B:MET365 3.5 55.8 1.0
C19 B:HBW1001 3.5 34.5 1.0
N B:LEU362 4.0 30.4 1.0
CA B:LEU362 4.1 29.9 1.0
CB B:VAL361 4.1 29.6 1.0
C16 B:HBW1001 4.2 41.8 1.0
SD B:MET358 4.2 43.9 1.0
C B:VAL361 4.2 30.8 1.0
C36 B:HBW1001 4.4 54.1 1.0
CD1 B:LEU324 4.5 58.8 1.0
CB B:LEU362 4.5 33.7 1.0
O B:MET358 4.6 28.6 1.0
O B:VAL361 4.6 29.4 1.0
C20 B:HBW1001 4.7 39.4 1.0
CA B:VAL361 4.8 30.9 1.0
CG B:LEU324 4.9 50.5 1.0
CG B:MET358 4.9 37.7 1.0
O10 B:HBW1001 4.9 48.0 1.0
SD B:MET365 4.9 55.1 1.0
C15 B:HBW1001 5.0 38.3 1.0

Fluorine binding site 5 out of 6 in 6q2w

Go back to Fluorine Binding Sites List in 6q2w
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:44.7
occ:1.00
F24 B:HBW1001 0.0 44.7 1.0
C21 B:HBW1001 1.3 44.7 1.0
F22 B:HBW1001 2.1 47.9 1.0
F23 B:HBW1001 2.2 46.7 1.0
C18 B:HBW1001 2.3 38.6 1.0
N17 B:HBW1001 2.9 34.6 1.0
CD1 B:LEU362 3.3 39.9 1.0
C19 B:HBW1001 3.4 34.5 1.0
CE B:MET365 3.6 55.8 1.0
CB B:LEU362 3.6 33.7 1.0
CA B:LEU362 3.7 29.9 1.0
CG B:LEU362 4.0 38.1 1.0
CD1 B:ILE400 4.1 32.7 1.0
C16 B:HBW1001 4.2 41.8 1.0
CG1 B:ILE400 4.3 33.5 1.0
N B:LEU362 4.3 30.4 1.0
CG2 B:ILE400 4.4 31.1 1.0
SD B:MET365 4.4 55.1 1.0
C20 B:HBW1001 4.6 39.4 1.0
CD2 B:LEU362 4.8 38.6 1.0
O10 B:HBW1001 4.9 48.0 1.0
C15 B:HBW1001 4.9 38.3 1.0
C B:LEU362 5.0 31.5 1.0
CB B:ILE400 5.0 33.0 1.0
C B:VAL361 5.0 30.8 1.0

Fluorine binding site 6 out of 6 in 6q2w

Go back to Fluorine Binding Sites List in 6q2w
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide 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 Quinoline Sulfonamide Inverse Agonist within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:46.7
occ:1.00
F23 B:HBW1001 0.0 46.7 1.0
C21 B:HBW1001 1.3 44.7 1.0
F22 B:HBW1001 2.1 47.9 1.0
F24 B:HBW1001 2.2 44.7 1.0
C18 B:HBW1001 2.3 38.6 1.0
C19 B:HBW1001 2.7 34.5 1.0
SG B:CYS476 3.5 55.5 1.0
CG B:MET358 3.5 37.7 1.0
O B:MET358 3.5 28.6 1.0
N17 B:HBW1001 3.5 34.6 1.0
SD B:MET358 3.6 43.9 1.0
CB B:LEU362 3.6 33.7 1.0
N B:LEU362 4.0 30.4 1.0
CA B:LEU362 4.0 29.9 1.0
C20 B:HBW1001 4.1 39.4 1.0
C B:MET358 4.4 33.9 1.0
CD1 B:LEU362 4.5 39.9 1.0
CG B:LEU362 4.6 38.1 1.0
CA B:CYS476 4.6 54.5 1.0
CB B:CYS476 4.6 49.8 1.0
CG1 B:VAL361 4.6 30.6 1.0
C16 B:HBW1001 4.7 41.8 1.0
CB B:MET358 4.7 33.9 1.0
CB B:VAL361 4.8 29.6 1.0
C B:VAL361 4.8 30.8 1.0
N25 B:HBW1001 4.9 44.8 1.0
CA B:MET358 4.9 33.6 1.0
C15 B:HBW1001 4.9 38.3 1.0
O B:LEU475 4.9 49.6 1.0
CD2 B:LEU362 5.0 38.6 1.0

Reference:

J.Amaudrut, M.A.Argiriadi, M.Barth, E.C.Breinlinger, D.Bressac, P.Broqua, D.J.Calderwood, M.Chatar, K.P.Cusack, S.B.Gauld, S.Jacquet, R.V.Kamath, M.E.Kort, V.Lepais, J.M.Luccarini, P.Masson, C.Montalbetti, L.Mounier, D.Potin, O.Poupardin, S.Rouaud, L.Spitzer, C.D.Wallace. Discovery of Novel Quinoline Sulphonamide Derivatives As Potent, Selective and Orally Active Ror Gamma Inverse Agonists. Bioorg.Med.Chem.Lett. V. 29 1799 2019.
ISSN: ESSN 1464-3405
PubMed: 31101472
DOI: 10.1016/J.BMCL.2019.05.015
Page generated: Sun Dec 13 13:07:37 2020

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