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

Protein crystallography data

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

Other elements in 6sbt:

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

Chlorine Binding Sites:

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 6sbt

Go back to Chlorine Binding Sites List in 6sbt
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 6sbt

Go back to Chlorine Binding Sites List in 6sbt
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

Reference:

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
Page generated: Sat Dec 12 13:39:30 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy