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Chlorine in PDB 6hch: Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution.

Protein crystallography data

The structure of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution., PDB code: 6hch was solved by S.Laulumaa, K.V.Hansen, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.24 / 1.60
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 114.630, 163.580, 47.528, 90.00, 90.00, 90.00
R / Rfree (%) 15.5 / 17.8

Other elements in 6hch:

The structure of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution. also contains other interesting chemical elements:

Zinc (Zn) 23 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution. (pdb code 6hch). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution., PDB code: 6hch:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6hch

Go back to Chlorine Binding Sites List in 6hch
Chlorine binding site 1 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 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 GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl309

b:65.4
occ:1.00
H B:THR5 2.1 36.0 1.0
HG3 B:LYS4 2.7 70.5 1.0
HG1 B:THR5 2.7 39.2 1.0
HA B:LYS4 3.0 39.9 1.0
N B:THR5 3.0 30.0 1.0
HG2 B:LYS4 3.1 70.5 1.0
HB B:THR5 3.2 36.2 1.0
CG B:LYS4 3.3 58.8 1.0
OG1 B:THR5 3.4 32.6 1.0
CB B:THR5 3.7 30.2 1.0
CA B:LYS4 3.7 33.2 1.0
C B:LYS4 3.8 26.6 1.0
CA B:THR5 3.9 22.6 1.0
O B:HOH455 4.0 38.4 1.0
CB B:LYS4 4.0 43.8 1.0
HE3 B:LYS4 4.2 80.7 1.0
HE2 B:LYS4 4.5 80.7 1.0
HB2 B:LYS4 4.6 52.6 1.0
CD B:LYS4 4.6 64.8 1.0
O B:THR5 4.6 23.5 1.0
HA B:THR5 4.6 27.1 1.0
CE B:LYS4 4.7 67.2 1.0
HB3 B:LYS4 4.8 52.6 1.0
C B:THR5 4.8 25.7 1.0
O B:ASN3 4.9 39.3 1.0
N B:LYS4 5.0 31.4 1.0

Chlorine binding site 2 out of 3 in 6hch

Go back to Chlorine Binding Sites List in 6hch
Chlorine binding site 2 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 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 GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl315

b:68.2
occ:1.00
H C:THR5 2.2 26.1 1.0
HG3 C:LYS4 2.8 65.2 1.0
HG1 C:THR5 2.8 31.2 1.0
HA C:LYS4 3.0 33.9 1.0
N C:THR5 3.1 21.7 1.0
HG2 C:LYS4 3.3 65.2 1.0
HB C:THR5 3.4 30.0 1.0
CG C:LYS4 3.4 54.3 1.0
OG1 C:THR5 3.5 26.0 1.0
CA C:LYS4 3.8 28.2 1.0
CB C:THR5 3.8 24.9 1.0
C C:LYS4 3.9 23.2 1.0
CA C:THR5 4.0 19.2 1.0
O C:HOH452 4.1 33.3 1.0
CB C:LYS4 4.1 35.2 1.0
HE3 C:LYS4 4.3 76.5 1.0
HB2 C:LYS4 4.6 42.2 1.0
CD C:LYS4 4.7 61.8 1.0
HE2 C:LYS4 4.7 76.5 1.0
HA C:THR5 4.7 23.0 1.0
CE C:LYS4 4.8 63.8 1.0
O C:THR5 4.8 20.1 1.0
O C:ASN3 4.9 35.2 1.0
HB3 C:LYS4 4.9 42.2 1.0
C C:THR5 4.9 19.7 1.0

Chlorine binding site 3 out of 3 in 6hch

Go back to Chlorine Binding Sites List in 6hch
Chlorine binding site 3 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM01 at 1.6 A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl316

b:63.2
occ:1.00
H C:ALA153 2.2 31.5 1.0
N C:ALA153 3.0 26.2 1.0
HB2 C:ALA153 3.1 38.8 1.0
HA C:ILE152 3.1 27.1 1.0
HG23 C:ILE152 3.1 39.3 1.0
HB3 C:ALA153 3.2 38.8 1.0
CB C:ALA153 3.5 32.3 1.0
O C:HOH623 3.5 31.8 1.0
CA C:ALA153 3.9 29.0 1.0
CA C:ILE152 3.9 22.6 1.0
C C:ILE152 3.9 24.7 1.0
CG2 C:ILE152 4.0 32.8 1.0
HG22 C:ILE152 4.2 39.3 1.0
HB1 C:ALA153 4.4 38.8 1.0
HA C:ALA153 4.4 34.8 1.0
H C:VAL154 4.5 27.1 1.0
HG12 C:ILE152 4.5 38.1 1.0
CB C:ILE152 4.5 25.8 1.0
O C:LYS151 4.7 32.3 1.0
HG21 C:ILE152 4.7 39.3 1.0

Reference:

S.Laulumaa, K.V.Hansen, M.Masternak, T.Drapier, P.Francotte, B.Pirotte, K.Frydenvang, J.S.Kastrup. Crystal Structures of Potent Dimeric Positive Allosteric Modulators at the Ligand-Binding Domain of the GLUA2 Receptor. Acs Med.Chem.Lett. V. 10 243 2019.
ISSN: ISSN 1948-5875
PubMed: 30891120
DOI: 10.1021/ACSMEDCHEMLETT.8B00369
Page generated: Sat Dec 12 13:04:49 2020

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