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Fluorine in PDB 4n07: Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution

Protein crystallography data

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution, PDB code: 4n07 was solved by A.B.Noerholm, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.48 / 1.87
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 113.904, 164.034, 47.284, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 21.1

Other elements in 4n07:

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution also contains other interesting chemical elements:

Arsenic (As) 1 atom
Zinc (Zn) 10 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution (pdb code 4n07). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution, PDB code: 4n07:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4n07

Go back to Fluorine Binding Sites List in 4n07
Fluorine binding site 1 out of 3 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:13.5
occ:1.00
FAC A:2J9301 0.0 13.5 1.0
CAK A:2J9301 1.4 12.8 1.0
CAD A:2J9301 2.4 12.3 1.0
CAF A:2J9301 2.4 12.3 1.0
CAE A:2J9301 3.7 11.6 1.0
CAM A:2J9301 3.7 13.0 1.0
CAL A:2J9301 4.2 13.6 1.0
O A:HOH660 5.0 21.1 0.5

Fluorine binding site 2 out of 3 in 4n07

Go back to Fluorine Binding Sites List in 4n07
Fluorine binding site 2 out of 3 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:16.4
occ:1.00
FAC B:2J9301 0.0 16.4 1.0
CAK B:2J9301 1.4 16.4 1.0
CAD B:2J9301 2.4 16.2 1.0
CAF B:2J9301 2.4 18.1 1.0
CB B:PRO105 3.1 13.7 1.0
CG B:PRO105 3.2 11.5 1.0
OG B:SER108 3.3 15.8 0.3
O B:LYS218 3.4 12.2 1.0
CA B:GLY219 3.4 12.1 1.0
CA B:SER108 3.6 16.6 0.7
CAD C:2J9301 3.7 14.6 1.0
CAM B:2J9301 3.7 13.5 1.0
CA B:SER108 3.7 16.6 0.3
CB B:SER108 3.7 15.8 0.7
CAE B:2J9301 3.7 15.3 1.0
O B:MET107 3.7 15.5 1.0
CAE C:2J9301 3.7 17.0 1.0
C B:LYS218 3.9 14.6 1.0
CB B:SER108 3.9 16.1 0.3
N B:GLY219 4.0 14.7 1.0
N B:SER108 4.0 13.8 1.0
C B:MET107 4.1 15.4 1.0
CAL B:2J9301 4.2 16.3 1.0
CAK C:2J9301 4.2 15.5 1.0
CAL C:2J9301 4.3 13.6 1.0
CA B:PRO105 4.6 11.7 1.0
CAG C:2J9301 4.6 14.7 1.0
C B:GLY219 4.6 15.2 1.0
CD B:PRO105 4.7 13.9 1.0
O B:HOH401 4.7 16.0 1.0
CAF C:2J9301 4.8 13.3 1.0
FAC C:2J9301 4.8 16.0 1.0
CAM C:2J9301 4.8 12.2 1.0
OG B:SER108 4.9 14.8 0.7
C B:SER108 5.0 15.8 1.0
NAO C:2J9301 5.0 14.8 1.0
N B:TYR220 5.0 14.4 1.0

Fluorine binding site 3 out of 3 in 4n07

Go back to Fluorine Binding Sites List in 4n07
Fluorine binding site 3 out of 3 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J-L483Y- N754S) in Complex with Glutamate and Bpam-344 at 1.87 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F301

b:16.0
occ:1.00
FAC C:2J9301 0.0 16.0 1.0
CAK C:2J9301 1.4 15.5 1.0
CAD C:2J9301 2.4 14.6 1.0
CAF C:2J9301 2.4 13.3 1.0
CB C:PRO105 3.1 16.2 1.0
OG C:SER108 3.3 19.2 0.5
CG C:PRO105 3.3 13.5 1.0
CA C:GLY219 3.4 12.6 1.0
O C:LYS218 3.4 12.3 1.0
CAE C:2J9301 3.7 17.0 1.0
CAD B:2J9301 3.7 16.2 1.0
CA C:SER108 3.7 17.6 0.5
CAM C:2J9301 3.7 12.2 1.0
O C:MET107 3.7 16.1 1.0
CA C:SER108 3.7 17.6 0.5
CAE B:2J9301 3.7 15.3 1.0
CB C:SER108 3.9 17.6 0.5
C C:LYS218 3.9 14.5 1.0
CB C:SER108 3.9 17.6 0.5
N C:GLY219 3.9 13.7 1.0
N C:SER108 4.1 12.7 1.0
C C:MET107 4.1 17.6 1.0
CAL C:2J9301 4.2 13.6 1.0
CAK B:2J9301 4.2 16.4 1.0
CAL B:2J9301 4.3 16.3 1.0
CA C:PRO105 4.6 13.8 1.0
C C:GLY219 4.6 17.1 1.0
O C:HOH405 4.7 16.5 1.0
CAG B:2J9301 4.7 16.7 1.0
CD C:PRO105 4.7 12.3 1.0
FAC B:2J9301 4.8 16.4 1.0
CAF B:2J9301 4.8 18.1 1.0
CAM B:2J9301 4.8 13.5 1.0
C C:SER108 5.0 17.0 1.0
N C:TYR220 5.0 13.6 1.0

Reference:

A.B.Nrholm, P.Francotte, L.Olsen, C.Krintel, K.Frydenvang, E.Goffin, S.Challal, L.Danober, I.Botez-Pop, P.Lestage, B.Pirotte, J.S.Kastrup. Synthesis, Pharmacological and Structural Characterization, and Thermodynamic Aspects of GLUA2-Positive Allosteric Modulators with A 3,4-Dihydro-2H-1,2,4-Benzothiadiazine 1,1-Dioxide Scaffold. J.Med.Chem. V. 56 8736 2013.
ISSN: ISSN 0022-2623
PubMed: 24131202
DOI: 10.1021/JM4012092
Page generated: Thu Aug 1 04:05:26 2024

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