Chlorine in PDB 6sbt: Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution

The structure of Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution, PDB code: 6sbt was solved by S.Moellerud, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.64 / 2.30
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	89.275, 89.275, 156.321, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 24.9

The structure of Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution (pdb code 6sbt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution, PDB code: 6sbt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:52.3 occ:1.00 HG1 A:THR90 2.4 35.4 1.0 HE3 A:LYS214 3.1 50.7 1.0 HG21 A:THR90 3.2 23.9 1.0 OG1 A:THR90 3.2 29.5 1.0 H4 A:L5H303 3.2 48.1 1.0 HB2 A:SER141 3.4 50.6 1.0 HB3 A:SER141 3.4 50.6 1.0 HG A:SER141 3.6 49.6 1.0 O A:HOH414 3.6 30.5 1.0 N2 A:L5H303 3.7 33.5 1.0 HD2 A:LYS214 3.7 48.0 1.0 HB A:THR90 3.7 27.7 1.0 C8 A:L5H303 3.8 26.6 1.0 CB A:SER141 3.8 42.2 1.0 CB A:THR90 3.8 23.1 1.0 N3 A:L5H303 3.9 40.1 1.0 CE A:LYS214 3.9 42.2 1.0 CG2 A:THR90 3.9 19.9 1.0 O3 A:L5H303 4.0 26.6 1.0 O A:HOH445 4.1 32.7 1.0 HE2 A:LYS214 4.1 50.7 1.0 C3 A:L5H303 4.1 30.1 1.0 OG A:SER141 4.2 41.4 1.0 H9 A:L5H303 4.2 65.6 1.0 CD A:LYS214 4.2 40.0 1.0 C7 A:L5H303 4.3 21.6 1.0 HD3 A:LYS214 4.4 48.0 1.0 HG23 A:THR90 4.4 23.9 1.0 OE1 A:GLU190 4.6 60.1 1.0 C2 A:L5H303 4.6 24.3 1.0 HE1 A:TYR216 4.6 25.7 1.0 N1 A:L5H303 4.6 24.8 1.0 HG22 A:THR90 4.6 23.9 1.0 C4 A:L5H303 4.8 34.8 1.0 H2 A:L5H303 4.9 41.8 1.0 C15 A:L5H303 4.9 54.7 1.0 O2 A:L5H303 4.9 23.7 1.0 HH A:TYR216 5.0 31.8 1.0

Chlorine binding site 2 out of 2 in the Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with N-(7- (1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3,4- Dihydroquinoxalin-1(2H)-Yl Benzamide at 2.3 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:83.6 occ:0.50 HH22 A:ARG81 3.2 55.3 1.0 HZ2 A:LYS75 3.3 46.7 1.0 HH12 A:ARG81 3.5 57.3 1.0 HZ1 A:LYS75 3.8 46.7 1.0 NH2 A:ARG81 3.8 46.1 1.0 NZ A:LYS75 3.9 38.9 1.0 NH1 A:ARG81 4.0 47.7 1.0 HZ3 A:LYS75 4.2 46.7 1.0 CZ A:ARG81 4.3 46.6 1.0 HH21 A:ARG81 4.3 55.3 1.0 OD2 A:ASP79 4.5 27.4 1.0 HH11 A:ARG81 4.7 57.3 1.0 HG2 A:LYS75 4.8 35.2 1.0 HG3 A:LYS75 4.9 35.2 1.0

S.Mollerud, R.B.Hansen, J.Pallesen, P.Temperini, D.Pasini, J.Bornholt, B.Nielsen, E.Mamedova, P.Chalupnik, A.V.Paternain, J.Lerma, M.Diaz-Delcastillo, J.T.Andreasen, K.Frydenvang, J.S.Kastrup, T.N.Johansen, D.S.Pickering. N-(7-(1H-Imidazol-1-Yl)-2,3-Dioxo-6-(Trifluoromethyl)-3, 4-Dihydroquinoxalin-1(2H)-Yl)Benzamide, A New Kainate Receptor Selective Antagonist and Analgesic: Synthesis, X-Ray Crystallography, Structure-Affinity Relationships, and in Vitro and in Vivo Pharmacology. Acs Chem Neurosci V. 10 4685 2019.
ISSN: ESSN 1948-7193
PubMed: 31622082
DOI: 10.1021/ACSCHEMNEURO.9B00479