Atomistry » Chlorine » PDB 6q0q-6q91 » 6q6o
Atomistry »
  Chlorine »
    PDB 6q0q-6q91 »
      6q6o »

Chlorine in PDB 6q6o: RORCVAR2 (Rorgt, 264-499) in Complex with Compound 2 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 2 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q6o was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.64 / 2.30
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.103, 102.103, 128.425, 90.00, 90.00, 120.00
R / Rfree (%) 22.1 / 24.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 2 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors (pdb code 6q6o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 2 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors, PDB code: 6q6o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6q6o

Go back to Chlorine Binding Sites List in 6q6o
Chlorine binding site 1 out of 2 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 2 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 2 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:Cl501

b:36.9
occ:1.00
CL1 A:HKE501 0.0 36.9 1.0
C2 A:HKE501 1.8 35.8 1.0
C9 A:HKE501 2.7 34.5 1.0
C3 A:HKE501 2.7 35.9 1.0
N12 A:HKE501 3.0 36.2 1.0
O20 A:HKE501 3.2 38.2 1.0
C32 A:HKE501 3.6 36.6 1.0
CD2 A:HIS323 3.6 37.0 1.0
C13 A:HKE501 3.7 36.8 1.0
CB A:CYS320 3.7 35.1 1.0
CG A:LEU324 3.8 34.9 1.0
O A:CYS320 3.8 35.3 1.0
C15 A:HKE501 3.9 35.6 1.0
C19 A:HKE501 3.9 37.2 1.0
CA A:CYS320 3.9 35.5 1.0
SG A:CYS320 3.9 37.4 1.0
CG A:HIS323 4.0 36.7 1.0
C34 A:HKE501 4.0 36.3 1.0
C40 A:HKE501 4.0 36.0 1.0
CD2 A:LEU324 4.0 34.0 1.0
C7 A:HKE501 4.0 34.4 1.0
C4 A:HKE501 4.1 35.9 1.0
CB A:HIS323 4.2 36.0 1.0
CD1 A:LEU324 4.2 35.4 1.0
C A:CYS320 4.3 35.5 1.0
O33 A:HKE501 4.4 38.0 1.0
NE2 A:HIS323 4.4 36.7 1.0
CE1 A:PHE378 4.5 33.5 1.0
C5 A:HKE501 4.6 34.7 1.0
N A:LEU324 4.8 35.5 1.0
ND1 A:HIS323 4.9 37.5 1.0

Chlorine binding site 2 out of 2 in 6q6o

Go back to Chlorine Binding Sites List in 6q6o
Chlorine binding site 2 out of 2 in the RORCVAR2 (Rorgt, 264-499) in Complex with Compound 2 at 2.3A: Identification of N-Aryl Imidazoles As Potent and Selective Rorgt Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of RORCVAR2 (Rorgt, 264-499) in Complex with Compound 2 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:Cl501

b:38.6
occ:1.00
CL2 A:HKE501 0.0 38.6 1.0
C4 A:HKE501 1.8 35.9 1.0
C3 A:HKE501 2.7 35.9 1.0
C5 A:HKE501 2.8 34.7 1.0
N12 A:HKE501 2.9 36.2 1.0
C32 A:HKE501 3.5 36.6 1.0
C13 A:HKE501 3.5 36.8 1.0
CG2 A:ILE400 3.6 34.8 1.0
CE1 A:PHE401 3.9 34.4 1.0
C15 A:HKE501 3.9 35.6 1.0
C34 A:HKE501 4.0 36.3 1.0
C40 A:HKE501 4.0 36.0 1.0
CD1 A:ILE400 4.0 36.4 1.0
CE A:MET365 4.0 34.2 1.0
C2 A:HKE501 4.0 35.8 1.0
CB A:ILE400 4.0 35.9 1.0
C7 A:HKE501 4.1 34.4 1.0
SD A:MET365 4.2 34.6 1.0
CG2 A:ILE397 4.2 37.2 1.0
CD1 A:PHE401 4.2 34.9 1.0
O33 A:HKE501 4.2 38.0 1.0
C9 A:HKE501 4.6 34.5 1.0
CG1 A:ILE400 4.6 35.6 1.0
O A:ILE397 4.7 37.3 1.0
CD1 A:ILE397 4.8 37.7 1.0
CE1 A:PHE388 4.8 31.6 1.0
C19 A:HKE501 4.9 37.2 1.0
CA A:ILE397 5.0 38.0 1.0
CZ A:PHE401 5.0 35.6 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: Sat Jul 12 18:46:22 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy