Fluorine in PDB 6q7h: RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors

Protein crystallography data

The structure of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q7h was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.78 / 2.30
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 105.232, 105.232, 119.506, 90.00, 90.00, 120.00
R / Rfree (%) 23.3 / 24.9

Other elements in 6q7h:

The structure of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors also contains other interesting chemical elements:

Chlorine (Cl) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors (pdb code 6q7h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q7h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6q7h

Go back to Fluorine Binding Sites List in 6q7h
Fluorine binding site 1 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:48.7
occ:1.00
F15 A:HL8501 0.0 48.7 1.0
C14 A:HL8501 1.3 47.3 1.0
F30 A:HL8501 2.2 48.8 1.0
F29 A:HL8501 2.2 49.2 1.0
C11 A:HL8501 2.3 46.2 1.0
N10 A:HL8501 2.8 44.9 1.0
NE2 A:HIS479 3.1 58.3 1.0
CD2 A:LEU483 3.5 67.5 1.0
C12 A:HL8501 3.6 45.5 1.0
CD2 A:HIS479 3.9 58.8 1.0
CE1 A:HIS479 3.9 59.2 1.0
C9 A:HL8501 4.0 45.1 1.0
CD1 A:LEU324 4.3 36.7 1.0
N7 A:HL8501 4.4 45.6 1.0
C31 A:HL8501 4.5 43.9 1.0
CE2 A:PHE486 4.5 71.3 1.0
CD2 A:LEU396 4.7 41.8 1.0
CG A:LEU483 4.7 67.8 1.0
CZ3 A:TRP317 4.7 45.4 1.0
CG A:HIS479 4.9 60.0 1.0
ND1 A:HIS479 4.9 60.0 1.0
CD2 A:PHE486 4.9 71.4 1.0
O19 A:HL8501 5.0 46.1 1.0

Fluorine binding site 2 out of 6 in 6q7h

Go back to Fluorine Binding Sites List in 6q7h
Fluorine binding site 2 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:49.2
occ:1.00
F29 A:HL8501 0.0 49.2 1.0
C14 A:HL8501 1.3 47.3 1.0
F30 A:HL8501 2.2 48.8 1.0
F15 A:HL8501 2.2 48.7 1.0
C11 A:HL8501 2.3 46.2 1.0
N10 A:HL8501 3.2 44.9 1.0
C12 A:HL8501 3.3 45.5 1.0
C31 A:HL8501 3.8 43.9 1.0
CG1 A:ILE397 3.8 40.6 1.0
CD2 A:LEU396 3.8 41.8 1.0
CD1 A:ILE397 4.0 42.8 1.0
SG A:CYS393 4.1 44.4 1.0
NE2 A:HIS479 4.2 58.3 1.0
C9 A:HL8501 4.2 45.1 1.0
N7 A:HL8501 4.3 45.6 1.0
CD2 A:HIS479 4.4 58.8 1.0
CG A:LEU396 4.5 42.1 1.0
CD1 A:LEU391 4.6 36.5 1.0
CE2 A:PHE486 4.7 71.3 1.0
CD1 A:ILE400 4.8 38.5 1.0

Fluorine binding site 3 out of 6 in 6q7h

Go back to Fluorine Binding Sites List in 6q7h
Fluorine binding site 3 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:48.8
occ:1.00
F30 A:HL8501 0.0 48.8 1.0
C14 A:HL8501 1.4 47.3 1.0
F29 A:HL8501 2.2 49.2 1.0
F15 A:HL8501 2.2 48.7 1.0
C11 A:HL8501 2.4 46.2 1.0
C12 A:HL8501 3.1 45.5 1.0
C31 A:HL8501 3.2 43.9 1.0
CD1 A:LEU391 3.3 36.5 1.0
N10 A:HL8501 3.7 44.9 1.0
CE2 A:PHE486 4.2 71.3 1.0
CB A:CYS320 4.3 35.8 1.0
N7 A:HL8501 4.3 45.6 1.0
CG A:LEU391 4.5 36.6 1.0
SG A:CYS320 4.5 39.7 1.0
C9 A:HL8501 4.6 45.1 1.0
CZ A:PHE486 4.8 71.1 1.0
CD2 A:LEU391 4.8 35.9 1.0
CE3 A:TRP317 4.9 44.5 1.0
CD1 A:ILE397 4.9 42.8 1.0
CD2 A:PHE486 5.0 71.4 1.0

Fluorine binding site 4 out of 6 in 6q7h

Go back to Fluorine Binding Sites List in 6q7h
Fluorine binding site 4 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:46.6
occ:1.00
F15 A:HL8502 0.0 46.6 1.0
C14 A:HL8502 1.3 44.5 1.0
F29 A:HL8502 2.2 45.1 1.0
F30 A:HL8502 2.2 45.1 1.0
C11 A:HL8502 2.4 42.9 1.0
N10 A:HL8502 3.0 42.0 1.0
C12 A:HL8502 3.6 43.0 1.0
C9 A:HL8502 4.2 42.0 1.0
C31 A:HL8502 4.3 42.4 1.0
N7 A:HL8502 4.5 43.2 1.0
O A:HOH674 4.7 54.2 1.0

Fluorine binding site 5 out of 6 in 6q7h

Go back to Fluorine Binding Sites List in 6q7h
Fluorine binding site 5 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:45.1
occ:1.00
F29 A:HL8502 0.0 45.1 1.0
C14 A:HL8502 1.4 44.5 1.0
F15 A:HL8502 2.2 46.6 1.0
F30 A:HL8502 2.2 45.1 1.0
C11 A:HL8502 2.3 42.9 1.0
N10 A:HL8502 3.1 42.0 1.0
C12 A:HL8502 3.4 43.0 1.0
CG1 A:VAL332 3.5 31.8 1.0
CD1 A:LEU353 3.8 36.4 1.0
CG2 A:VAL332 4.0 32.6 1.0
O A:HOH674 4.0 54.2 1.0
C31 A:HL8502 4.1 42.4 1.0
C9 A:HL8502 4.2 42.0 1.0
N7 A:HL8502 4.4 43.2 1.0
CB A:VAL332 4.4 33.5 1.0

Fluorine binding site 6 out of 6 in 6q7h

Go back to Fluorine Binding Sites List in 6q7h
Fluorine binding site 6 out of 6 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 9 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:45.1
occ:1.00
F30 A:HL8502 0.0 45.1 1.0
C14 A:HL8502 1.3 44.5 1.0
F29 A:HL8502 2.2 45.1 1.0
F15 A:HL8502 2.2 46.6 1.0
C11 A:HL8502 2.3 42.9 1.0
C31 A:HL8502 2.8 42.4 1.0
C12 A:HL8502 2.9 43.0 1.0
N10 A:HL8502 3.7 42.0 1.0
CG1 A:ILE350 3.8 37.3 1.0
N7 A:HL8502 4.2 43.2 1.0
CD1 A:LEU353 4.3 36.4 1.0
C9 A:HL8502 4.5 42.0 1.0
CD1 A:ILE350 4.6 36.8 1.0
O A:HOH674 4.7 54.2 1.0
CB A:ILE350 4.7 37.7 1.0
CG2 A:ILE350 4.8 37.4 1.0
CA A:ILE350 4.8 37.7 1.0

Reference:

K.Hoegenauer, J.Kallen, E.Jimenez-Nunez, R.Strang, P.Ertl, N.G.Cooke, S.Hintermann, M.Voegtle, C.Betschart, D.J.J.Mckay, J.Wagner, J.Ottl, C.Beerli, A.Billich, J.Dawson, K.Kaupmann, M.Streiff, N.Gobeau, S.Harlfinger, R.Stringer, C.Guntermann. Structure-Based and Property-Driven Optimization of N-Aryl Imidazoles Towards Potent and Selective Oral Ror Gamma T Inhibitors. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31729873
DOI: 10.1021/ACS.JMEDCHEM.9B01291
Page generated: Sun Dec 13 13:07:56 2020

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