Chlorine 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:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Ror Gamma Lbd in Complex with A Quinoline Sulfonamide Inverse Agonist, PDB code: 6q2w:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6q2w

Go back to Chlorine Binding Sites List in 6q2w
Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl1001

b:62.8
occ:1.00
CL7 A:HBW1001 0.0 62.8 1.0
C2 A:HBW1001 1.8 51.2 1.0
O32 A:HBW1001 2.7 79.8 1.0
C1 A:HBW1001 2.7 44.2 1.0
C3 A:HBW1001 2.8 56.1 1.0
C9 A:HBW1001 3.0 46.8 1.0
S30 A:HBW1001 3.2 64.5 1.0
C37 A:HBW1001 3.7 71.0 1.0
O10 A:HBW1001 3.7 46.3 1.0
O A:CYS320 3.8 37.6 1.0
CD1 A:LEU324 3.9 46.1 1.0
CB A:HIS323 4.0 39.2 1.0
CB A:CYS320 4.0 44.2 1.0
CA A:CYS320 4.0 42.0 1.0
N33 A:HBW1001 4.0 65.5 1.0
C6 A:HBW1001 4.0 40.0 1.0
C4 A:HBW1001 4.1 42.0 1.0
CE1 A:PHE378 4.1 46.2 1.0
SG A:CYS320 4.2 43.6 1.0
C11 A:HBW1001 4.3 47.0 1.0
C A:CYS320 4.4 40.2 1.0
O31 A:HBW1001 4.4 82.9 1.0
CD1 A:PHE378 4.5 40.1 1.0
C5 A:HBW1001 4.5 42.4 1.0
CD2 A:LEU324 4.6 43.4 1.0
C12 A:HBW1001 4.7 47.4 1.0
N A:LEU324 4.7 34.0 1.0
CG A:HIS323 4.7 41.2 1.0
CD2 A:HIS323 4.8 41.0 1.0
CG A:LEU324 4.8 43.0 1.0

Chlorine binding site 2 out of 4 in 6q2w

Go back to Chlorine Binding Sites List in 6q2w
Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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:Cl1001

b:45.6
occ:1.00
CL8 A:HBW1001 0.0 45.6 1.0
C6 A:HBW1001 1.8 40.0 1.0
C1 A:HBW1001 2.7 44.2 1.0
C5 A:HBW1001 2.7 42.4 1.0
C9 A:HBW1001 3.0 46.8 1.0
O10 A:HBW1001 3.3 46.3 1.0
CZ A:PHE388 3.8 34.8 1.0
CE2 A:PHE388 3.9 35.8 1.0
CE1 A:PHE401 3.9 34.1 1.0
C2 A:HBW1001 4.0 51.2 1.0
C4 A:HBW1001 4.0 42.0 1.0
SD A:MET365 4.1 54.7 1.0
CG1 A:VAL376 4.3 38.8 1.0
CE1 A:PHE388 4.4 37.5 1.0
CG2 A:ILE400 4.4 37.1 1.0
CD2 A:PHE388 4.5 37.2 1.0
C11 A:HBW1001 4.6 47.0 1.0
C3 A:HBW1001 4.6 56.1 1.0
CD1 A:PHE401 4.6 34.7 1.0
CZ A:PHE401 4.7 34.5 1.0
CE A:MET365 4.7 50.8 1.0
CG2 A:VAL376 4.9 39.8 1.0
CD1 A:PHE388 4.9 34.9 1.0
CG A:PHE388 5.0 35.9 1.0

Chlorine binding site 3 out of 4 in 6q2w

Go back to Chlorine Binding Sites List in 6q2w
Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl 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
B:Cl1001

b:71.4
occ:1.00
CL7 B:HBW1001 0.0 71.4 1.0
C2 B:HBW1001 1.8 54.1 1.0
C1 B:HBW1001 2.8 48.3 1.0
O32 B:HBW1001 2.8 50.3 1.0
C3 B:HBW1001 2.9 52.5 1.0
C9 B:HBW1001 3.0 49.7 1.0
S30 B:HBW1001 3.3 52.1 1.0
O10 B:HBW1001 3.5 48.0 1.0
CD1 B:LEU324 3.5 58.8 1.0
C37 B:HBW1001 3.6 52.2 1.0
CB B:CYS320 3.7 39.3 1.0
SG B:CYS320 3.8 46.7 1.0
N33 B:HBW1001 3.9 56.4 1.0
O B:CYS320 4.0 33.9 1.0
CA B:CYS320 4.0 35.8 1.0
C6 B:HBW1001 4.1 48.3 1.0
C11 B:HBW1001 4.1 46.7 1.0
C4 B:HBW1001 4.2 45.8 1.0
CE1 B:PHE378 4.3 36.0 1.0
CB B:HIS323 4.3 38.1 1.0
C B:CYS320 4.5 36.8 1.0
C12 B:HBW1001 4.5 46.8 1.0
ND1 B:HIS323 4.6 47.1 1.0
O31 B:HBW1001 4.6 66.3 1.0
C5 B:HBW1001 4.6 50.0 1.0
CD1 B:PHE378 4.8 32.7 1.0
CE1 B:PHE388 4.8 34.6 1.0
C36 B:HBW1001 4.9 54.1 1.0
CG B:LEU324 4.9 50.5 1.0
CG B:HIS323 5.0 44.1 1.0
C16 B:HBW1001 5.0 41.8 1.0

Chlorine binding site 4 out of 4 in 6q2w

Go back to Chlorine Binding Sites List in 6q2w
Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl 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:Cl1001

b:50.8
occ:1.00
CL8 B:HBW1001 0.0 50.8 1.0
C6 B:HBW1001 1.8 48.3 1.0
C1 B:HBW1001 2.7 48.3 1.0
C5 B:HBW1001 2.8 50.0 1.0
C9 B:HBW1001 2.9 49.7 1.0
O10 B:HBW1001 3.4 48.0 1.0
CE1 B:PHE401 3.9 36.2 1.0
CE2 B:PHE388 3.9 33.2 1.0
CZ B:PHE388 4.0 32.4 1.0
C2 B:HBW1001 4.0 54.1 1.0
CG2 B:ILE400 4.0 31.1 1.0
C4 B:HBW1001 4.1 45.8 1.0
SD B:MET365 4.2 55.1 1.0
CE B:MET365 4.4 55.8 1.0
CD2 B:PHE388 4.4 34.6 1.0
CD1 B:PHE401 4.5 39.2 1.0
CE1 B:PHE388 4.6 34.6 1.0
C3 B:HBW1001 4.6 52.5 1.0
C11 B:HBW1001 4.6 46.7 1.0
CG1 B:VAL376 4.7 38.3 1.0
CG2 B:ILE397 4.8 33.3 1.0
CZ B:PHE401 4.8 37.0 1.0
CB B:ILE400 4.9 33.0 1.0
CG B:PHE388 4.9 32.0 1.0
CD1 B:ILE397 5.0 40.5 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: Sat Dec 12 13:32:31 2020

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