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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: Mon Jul 29 13:47:39 2024

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