Chlorine in PDB 5o9a: Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution, PDB code: 5o9a was solved by S.Laulumaa, K.Rovinskaja, K.A.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.20 / 1.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.308, 98.408, 121.787, 90.00, 90.53, 90.00
R / Rfree (%)	15.3 / 17.9

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution (pdb code 5o9a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution, PDB code: 5o9a:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:14.9 occ:1.00 CL1 A:7M6305 0.0 14.9 1.0 C5 A:7M6305 1.7 11.9 1.0 C4 A:7M6305 2.7 12.2 1.0 C6 A:7M6305 2.7 12.7 1.0 OG B:SER108 3.1 12.5 0.3 C6 B:7M6304 3.4 12.3 1.0 CB B:PRO105 3.4 9.1 1.0 CG B:PRO105 3.5 9.8 1.0 O B:LYS218 3.6 11.8 1.0 CA B:SER108 3.6 11.5 0.7 CA B:SER108 3.7 11.6 0.3 CA B:GLY219 3.7 11.7 1.0 CB B:SER108 3.7 12.9 0.7 CB B:SER108 3.8 12.8 0.3 C5 B:7M6304 3.8 11.7 1.0 O B:MET107 3.8 9.2 1.0 C7 B:7M6304 3.8 11.9 1.0 C1 A:7M6305 4.0 13.1 1.0 C7 A:7M6305 4.0 12.2 1.0 C B:LYS218 4.0 14.3 1.0 N B:SER108 4.1 10.8 1.0 N B:GLY219 4.1 13.0 1.0 C B:MET107 4.1 9.6 1.0 CL1 B:7M6304 4.3 14.2 1.0 F1 B:7M6304 4.3 23.1 1.0 O A:HOH424 4.4 11.4 0.5 C4 B:7M6304 4.5 10.6 1.0 O B:HOH498 4.6 13.5 1.0 C2 B:7M6304 4.6 12.7 1.0 C2 A:7M6305 4.6 13.7 1.0 O A:HOH424 4.7 11.3 0.5 C1 B:7M6304 4.8 11.4 1.0 CA B:PRO105 4.9 9.5 1.0 C B:GLY219 4.9 10.3 1.0 C B:SER108 5.0 12.8 1.0 OG B:SER108 5.0 13.2 0.7 CD B:PRO105 5.0 10.3 1.0

Chlorine binding site 2 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:43.3 occ:1.00 N A:THR5 3.3 17.9 1.0 OG1 A:THR5 3.4 23.1 1.0 CG A:LYS4 3.7 39.2 1.0 CB A:THR5 3.8 19.8 1.0 CA A:LYS4 4.0 25.4 1.0 C A:LYS4 4.1 20.3 1.0 CA A:THR5 4.2 17.9 1.0 O A:HOH405 4.3 46.3 1.0 O A:HOH483 4.4 22.6 1.0 CB A:LYS4 4.4 32.3 1.0 CD A:LYS4 4.8 45.1 1.0 O A:ASN3 4.9 29.8 1.0

Chlorine binding site 3 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:64.1 occ:1.00 O A:HOH463 3.5 37.5 1.0 CD1 A:LEU26 4.0 20.1 1.0 CD A:LYS20 4.2 31.2 1.0 CD2 A:LEU26 4.4 24.0 1.0 ND2 A:ASN22 4.6 45.2 1.0 NZ A:LYS20 4.6 36.6 1.0 O A:LYS21 4.7 28.2 1.0 CG A:LEU26 4.8 21.6 1.0 CB A:ASN22 4.9 33.5 1.0

Chlorine binding site 4 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:53.1 occ:1.00 N A:ALA124 2.9 19.4 1.0 O A:HOH643 3.0 37.8 1.0 CD2 A:LEU215 3.4 24.0 1.0 CA A:SER123 3.5 20.7 1.0 C A:SER123 3.7 18.7 1.0 O A:GLY213 3.7 20.7 1.0 O A:HOH598 3.8 19.3 1.0 CB A:ALA124 3.8 16.9 1.0 CB A:SER123 3.8 21.4 1.0 CA A:ALA124 4.0 16.6 1.0 CD1 A:ILE113 4.1 12.2 1.0 N A:GLY213 4.3 23.6 1.0 CA A:GLY212 4.4 22.7 1.0 C A:GLY213 4.7 19.8 1.0 C A:GLY212 4.7 22.1 1.0 CG A:LEU215 4.7 19.3 1.0 O A:GLU122 4.8 23.9 1.0 N A:SER123 4.8 22.2 1.0 O A:SER123 4.9 18.2 1.0

Chlorine binding site 5 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:14.2 occ:1.00 CL1 B:7M6304 0.0 14.2 1.0 C5 B:7M6304 1.7 11.7 1.0 C4 B:7M6304 2.7 10.6 1.0 C6 B:7M6304 2.7 12.3 1.0 OG A:SER108 3.1 13.2 0.3 C6 A:7M6305 3.4 12.7 1.0 O A:LYS218 3.4 10.4 1.0 CB A:PRO105 3.5 10.3 1.0 CB A:SER108 3.6 12.9 0.7 CG A:PRO105 3.6 10.7 1.0 CA A:SER108 3.6 12.3 0.7 CA A:SER108 3.6 12.2 0.3 CB A:SER108 3.6 12.8 0.3 CA A:GLY219 3.7 12.6 1.0 C5 A:7M6305 3.8 11.9 1.0 O A:MET107 3.9 10.7 1.0 C7 A:7M6305 3.9 12.2 1.0 C A:LYS218 4.0 10.7 1.0 C1 B:7M6304 4.0 11.4 1.0 C7 B:7M6304 4.0 11.9 1.0 N A:SER108 4.0 11.8 1.0 N A:GLY219 4.1 12.0 1.0 C A:MET107 4.2 10.8 1.0 CL1 A:7M6305 4.3 14.9 1.0 F1 A:7M6305 4.4 20.3 1.0 O A:HOH470 4.4 14.7 1.0 O A:HOH424 4.5 11.4 0.5 C4 A:7M6305 4.5 12.2 1.0 C2 B:7M6304 4.6 12.7 1.0 C2 A:7M6305 4.6 13.7 1.0 O A:HOH424 4.6 11.3 0.5 C1 A:7M6305 4.8 13.1 1.0 OG A:SER108 4.9 12.9 0.7 C A:SER108 4.9 12.7 1.0 C A:GLY219 4.9 11.9 1.0 CA A:PRO105 5.0 9.8 1.0

Chlorine binding site 6 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:50.3 occ:1.00 N B:ASN22 3.0 16.0 1.0 O B:HOH552 3.3 15.6 1.0 O C:HOH495 3.6 31.6 1.0 CA B:ASN22 3.8 16.5 0.5 CA B:LYS21 3.9 19.1 1.0 CA B:ASN22 3.9 16.6 0.5 C B:LYS21 3.9 16.7 1.0 CD2 B:HIS23 4.1 15.1 1.0 O B:HOH525 4.1 43.5 1.0 O B:LYS20 4.2 14.1 1.0 O B:HOH641 4.4 50.6 1.0 N B:HIS23 4.5 14.8 1.0 OD1 B:ASN22 4.6 19.3 0.5 NE2 B:HIS23 4.6 17.1 1.0 CD B:LYS21 4.7 40.9 1.0 C B:ASN22 4.7 15.8 1.0 CB B:LYS21 4.7 25.9 1.0 N B:LYS21 4.8 16.2 1.0 C B:LYS20 5.0 14.4 1.0

Chlorine binding site 7 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl307 b:14.3 occ:1.00 CL1 C:7M6307 0.0 14.3 1.0 C5 C:7M6307 1.7 12.7 1.0 C4 C:7M6307 2.7 11.9 1.0 C6 C:7M6307 2.7 13.1 1.0 OG D:SER108 3.1 11.3 0.3 C6 D:7M6305 3.4 11.2 1.0 O D:LYS218 3.5 12.0 1.0 CB D:PRO105 3.5 11.7 1.0 CG D:PRO105 3.6 11.7 1.0 CA D:GLY219 3.7 9.4 1.0 CA D:SER108 3.7 10.9 0.7 CA D:SER108 3.7 11.4 0.3 CB D:SER108 3.7 11.7 0.7 CB D:SER108 3.8 11.7 0.3 C7 D:7M6305 3.8 10.8 1.0 O D:MET107 3.9 10.1 1.0 C5 D:7M6305 3.9 11.7 1.0 C D:LYS218 4.0 12.6 1.0 C1 C:7M6307 4.0 12.4 1.0 C7 C:7M6307 4.0 13.5 1.0 N D:GLY219 4.1 10.8 1.0 N D:SER108 4.1 10.5 1.0 F1 D:7M6305 4.1 20.9 1.0 C D:MET107 4.2 10.2 1.0 CL1 D:7M6305 4.4 13.3 1.0 O C:HOH618 4.4 9.4 0.5 O D:HOH443 4.4 14.7 1.0 C2 C:7M6307 4.5 14.2 1.0 C2 D:7M6305 4.6 11.7 1.0 C4 D:7M6305 4.6 9.8 1.0 C D:GLY219 4.9 7.8 1.0 C1 D:7M6305 4.9 10.7 1.0 CA D:PRO105 5.0 10.2 1.0 OG D:SER108 5.0 11.8 0.7

Chlorine binding site 8 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl308 b:45.0 occ:1.00 N C:THR5 3.2 19.6 1.0 OG1 C:THR5 3.4 20.6 1.0 O C:HOH487 3.7 44.0 1.0 CB C:THR5 3.8 19.2 1.0 CG C:LYS4 3.8 38.9 1.0 CA C:LYS4 3.9 27.0 1.0 C C:LYS4 4.0 22.2 1.0 CA C:THR5 4.1 17.8 1.0 CB C:LYS4 4.4 33.2 1.0 O C:HOH528 4.5 23.4 1.0 O C:ASN3 4.8 27.8 1.0

Chlorine binding site 9 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl305 b:13.3 occ:1.00 CL1 D:7M6305 0.0 13.3 1.0 C5 D:7M6305 1.7 11.7 1.0 C4 D:7M6305 2.7 9.8 1.0 C6 D:7M6305 2.7 11.2 1.0 OG C:SER108 3.0 13.6 0.3 C6 C:7M6307 3.4 13.1 1.0 O C:LYS218 3.5 9.5 1.0 CB C:PRO105 3.5 10.1 1.0 CG C:PRO105 3.6 11.9 1.0 CA C:SER108 3.6 11.3 0.7 CA C:SER108 3.6 11.5 0.3 CB C:SER108 3.7 12.8 0.7 CB C:SER108 3.7 12.8 0.3 CA C:GLY219 3.7 9.8 1.0 C7 C:7M6307 3.8 13.5 1.0 C5 C:7M6307 3.9 12.7 1.0 O C:MET107 3.9 10.1 1.0 C1 D:7M6305 4.0 10.7 1.0 C C:LYS218 4.0 10.2 1.0 C7 D:7M6305 4.0 10.8 1.0 F1 C:7M6307 4.0 22.5 1.0 N C:SER108 4.1 11.1 1.0 N C:GLY219 4.2 9.2 1.0 C C:MET107 4.2 10.8 1.0 CL1 C:7M6307 4.4 14.3 1.0 O C:HOH618 4.4 9.4 0.5 O C:HOH497 4.5 12.4 1.0 C4 C:7M6307 4.5 11.9 1.0 C2 C:7M6307 4.5 14.2 1.0 C2 D:7M6305 4.6 11.7 1.0 C1 C:7M6307 4.8 12.4 1.0 C C:SER108 5.0 10.8 1.0 CA C:PRO105 5.0 9.4 1.0 OG C:SER108 5.0 13.5 0.7

Chlorine binding site 10 out of 11 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L504Y- N775S) in Complex with Glutamate and BPAM121 at 1.78 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl306 b:59.3 occ:1.00 O D:HOH542 3.0 23.4 1.0 ND1 D:HIS46 3.3 28.8 1.0 OH C:TYR94 3.9 18.2 1.0 CB D:HIS46 3.9 23.1 1.0 CG D:HIS46 4.0 26.2 1.0 CA D:ALA237 4.2 12.0 1.0 CE1 D:HIS46 4.2 30.2 1.0 CE2 C:TYR94 4.3 14.4 1.0 CB D:LYS240 4.4 13.3 1.0 N D:ALA237 4.5 12.2 1.0 O D:HOH624 4.5 28.4 1.0 O D:HIS46 4.5 27.1 1.0 CZ C:TYR94 4.6 16.4 1.0 CG D:LYS240 4.6 17.6 1.0 CB D:ALA237 4.6 13.3 1.0 O D:LEU236 4.7 11.4 1.0 C D:LEU236 4.7 11.4 1.0 CA D:HIS46 4.8 22.4 1.0 C D:HIS46 4.9 23.0 1.0

E.Goffin, T.Drapier, A.P.Larsen, P.Geubelle, C.P.Ptak, S.Laulumaa, K.Rovinskaja, J.Gilissen, P.Tullio, L.Olsen, K.Frydenvang, B.Pirotte, J.Hanson, R.E.Oswald, J.S.Kastrup, P.Francotte. 7-Phenoxy-Substituted 3,4-Dihydro-2H-1,2,4-Benzothiadiazine 1,1-Dioxides As Positive Allosteric Modulators of Alpha-Amino-3-Hydroxy-5-Methyl-4-Isoxazolepropionic Acid (Ampa) Receptors with Nanomolar Potency. J. Med. Chem. V. 61 251 2018.
ISSN: ISSN 1520-4804
PubMed: 29256599
DOI: 10.1021/ACS.JMEDCHEM.7B01323