Atomistry » Fluorine » PDB 6q0t-6qhv » 6q7h
Atomistry »
  Fluorine »
    PDB 6q0t-6qhv »
      6q7h »

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: Fri Aug 2 00:43:32 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy