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Fluorine in PDB 2xx9: Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution.

Protein crystallography data

The structure of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution., PDB code: 2xx9 was solved by S.E.Ward, M.Harries, L.Aldegheri, N.E.Austin, S.Ballantine, E.Ballini, D.M.Bradley, B.D.Bax, B.P.Clarke, A.J.Harris, S.A.Harrison, R.A.Melarange, C.Mookherjee, J.Mosley, G.Dalnegro, B.Oliosi, K.J.Smith, K.M.Thewlis, P.M.Woollard, S.P.Yusaf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 94.49 / 1.97
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 115.188, 164.152, 47.456, 90.00, 90.00, 90.00
R / Rfree (%) 18.522 / 22.388

Other elements in 2xx9:

The structure of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. also contains other interesting chemical elements:

Zinc (Zn) 5 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. (pdb code 2xx9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution., PDB code: 2xx9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 2xx9

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Fluorine binding site 1 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A 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 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F310

b:33.6
occ:0.50
 F2 A:1NF310 0.0 33.6 0.5
O C:HOH2061 1.4 30.9 0.5
C19 A:1NF310 1.4 34.9 0.5
O A:HOH2177 1.7 41.3 0.5
F4 A:1NF310 2.2 35.2 0.5
C12 A:1NF310 2.4 33.7 0.5
F3 A:1NF310 2.4 33.0 0.5
N3 A:1NF310 2.8 33.1 0.5
N C:GLY219 3.0 29.9 1.0
C13 A:1NF310 3.6 33.0 0.5
CB C:ILE92 3.7 31.0 1.0
CA C:GLY219 3.7 31.2 1.0
C C:LYS218 3.7 30.7 1.0
O A:HOH2078 3.8 41.1 0.5
C8 A:1NF310 3.8 27.5 0.5
CA C:LYS218 3.8 30.2 1.0
O C:GLY219 3.8 31.4 1.0
CB C:LYS218 3.9 30.8 1.0
CD1 C:ILE92 3.9 32.8 1.0
CG2 C:ILE92 4.1 31.3 1.0
N2 A:1NF310 4.1 32.6 0.5
O C:ILE92 4.1 31.0 1.0
C C:GLY219 4.2 30.4 1.0
CG1 C:ILE92 4.4 30.0 1.0
C14 A:1NF310 4.5 34.5 0.5
C18 A:1NF310 4.5 33.7 0.5
C9 A:1NF310 4.5 28.7 0.5
CA C:ILE92 4.7 31.2 1.0
CD2 A:LEU239 4.8 33.3 1.0
C C:ILE92 4.8 31.2 1.0
O C:LYS218 4.8 29.1 1.0
N C:ILE92 4.9 30.8 1.0

Fluorine binding site 2 out of 12 in 2xx9

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Fluorine binding site 2 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A 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 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F310

b:33.0
occ:0.50
 F3 A:1NF310 0.0 33.0 0.5
C19 A:1NF310 1.4 34.9 0.5
F4 A:1NF310 2.2 35.2 0.5
O C:HOH2061 2.3 30.9 0.5
O A:HOH2078 2.4 41.1 0.5
F2 A:1NF310 2.4 33.6 0.5
C12 A:1NF310 2.4 33.7 0.5
C14 A:1NF310 2.9 34.5 0.5
C13 A:1NF310 2.9 33.0 0.5
C9 A:1NF310 2.9 28.7 0.5
O A:HOH2177 3.0 41.3 0.5
C8 A:1NF310 3.1 27.5 0.5
N3 A:1NF310 3.6 33.1 0.5
CD2 A:LEU239 3.6 33.3 1.0
OG A:SER242 3.8 33.2 1.0
CB C:LYS218 4.2 30.8 1.0
C18 A:1NF310 4.2 33.7 0.5
CA C:LYS218 4.3 30.2 1.0
CB A:SER242 4.3 31.0 1.0
C15 A:1NF310 4.4 35.3 0.5
C10 A:1NF310 4.4 28.5 0.5
N1 A:1NF310 4.5 29.1 0.5
O A:HOH2155 4.5 37.5 1.0
N2 A:1NF310 4.5 32.6 0.5
O C:SER217 4.7 30.6 0.5
O A:PRO105 4.7 30.6 1.0
O C:SER217 4.7 31.6 0.5
N C:GLY219 4.7 29.9 1.0
O C:ILE92 4.7 31.0 1.0
O A:HOH2158 4.8 31.8 1.0
C C:LYS218 4.9 30.7 1.0

Fluorine binding site 3 out of 12 in 2xx9

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Fluorine binding site 3 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A 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 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F310

b:35.2
occ:0.50
 F4 A:1NF310 0.0 35.2 0.5
O A:HOH2177 1.3 41.3 0.5
C19 A:1NF310 1.4 34.9 0.5
O A:HOH2078 2.0 41.1 0.5
F2 A:1NF310 2.2 33.6 0.5
F3 A:1NF310 2.2 33.0 0.5
C12 A:1NF310 2.4 33.7 0.5
O C:HOH2061 3.1 30.9 0.5
N3 A:1NF310 3.1 33.1 0.5
CB A:LYS104 3.5 33.8 1.0
CD2 A:LEU239 3.5 33.3 1.0
C13 A:1NF310 3.5 33.0 0.5
C8 A:1NF310 3.8 27.5 0.5
CG A:LYS104 3.9 37.5 1.0
C9 A:1NF310 4.0 28.7 0.5
CD A:LYS104 4.1 40.1 1.0
CG2 C:ILE92 4.1 31.3 1.0
C14 A:1NF310 4.1 34.5 0.5
CD A:PRO105 4.2 31.5 1.0
O A:PRO105 4.3 30.6 1.0
N2 A:1NF310 4.4 32.6 0.5
N A:PRO105 4.5 32.2 1.0
CB C:ILE92 4.5 31.0 1.0
C18 A:1NF310 4.5 33.7 0.5
CG A:PRO105 4.5 34.0 1.0
CD1 C:ILE92 4.5 32.8 1.0
CA A:LYS104 4.6 32.9 1.0
C A:LYS104 4.7 32.2 1.0
CG A:LEU239 4.9 35.1 1.0

Fluorine binding site 4 out of 12 in 2xx9

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Fluorine binding site 4 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F310

b:33.1
occ:0.50
 F1 A:1NF310 0.0 33.1 0.5
C1 A:1NF310 1.4 32.3 0.5
C17 A:1NF310 2.0 32.5 0.5
C4 A:1NF310 2.1 31.2 0.5
C2 A:1NF310 2.4 32.2 0.5
C6 A:1NF310 2.4 30.9 0.5
N C:SER108 2.8 32.4 0.5
N C:SER108 2.8 32.8 0.5
C18 A:1NF310 2.9 32.5 0.5
C7 A:1NF310 2.9 30.1 0.5
C C:MET107 2.9 33.3 1.0
CB C:SER108 2.9 32.9 0.5
CA C:SER108 3.0 32.9 0.5
C5 A:1NF310 3.0 30.1 0.5
C3 A:1NF310 3.0 30.9 0.5
CA C:SER108 3.0 32.1 0.5
CB C:SER108 3.0 32.2 0.5
N1 A:1NF310 3.1 30.9 0.5
C16 A:1NF310 3.1 35.1 0.5
O C:MET107 3.1 33.4 1.0
N2 A:1NF310 3.2 30.4 0.5
C11 A:1NF310 3.4 31.2 0.5
O1 A:1NF310 3.5 32.8 0.5
C3 A:1NF310 3.6 31.7 0.5
C5 A:1NF310 3.7 31.0 0.5
CA C:MET107 3.7 33.5 1.0
CB C:PRO105 3.9 34.0 1.0
C8 A:1NF310 3.9 28.8 0.5
OG C:SER108 3.9 30.5 0.5
N C:MET107 3.9 33.3 1.0
OG C:SER108 4.0 34.2 0.5
C13 A:1NF310 4.1 32.4 0.5
C4 A:1NF310 4.1 31.3 0.5
C10 A:1NF310 4.2 29.3 0.5
C6 A:1NF310 4.2 30.3 0.5
C2 A:1NF310 4.3 30.6 0.5
CG C:PRO105 4.3 34.7 1.0
O C:HOH2074 4.3 31.8 1.0
C15 A:1NF310 4.4 34.6 0.5
C C:SER108 4.5 33.1 0.5
C C:SER108 4.5 32.7 0.5
N3 A:1NF310 4.5 32.3 0.5
O C:LYS218 4.5 29.1 1.0
CA C:GLY219 4.7 31.2 1.0
C1 A:1NF310 4.7 31.6 0.5
C C:PRO105 4.8 33.2 1.0
O A:HOH2082 4.8 55.7 1.0
O C:PRO105 4.8 32.3 1.0
C C:PHE106 4.8 32.8 1.0
N2 A:1NF310 4.8 32.6 0.5
C9 A:1NF310 4.8 30.1 0.5
C14 A:1NF310 4.8 34.2 0.5
C12 A:1NF310 5.0 33.6 0.5
CA C:PRO105 5.0 33.2 1.0
O C:HOH2073 5.0 31.1 0.5

Fluorine binding site 5 out of 12 in 2xx9

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Fluorine binding site 5 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F310

b:34.3
occ:0.50
 F2 A:1NF310 0.0 34.3 0.5
O A:HOH2068 1.4 29.8 0.5
C19 A:1NF310 1.4 34.5 0.5
O C:HOH2154 1.7 38.0 0.5
F4 A:1NF310 2.2 36.4 0.5
F3 A:1NF310 2.3 35.9 0.5
C12 A:1NF310 2.4 33.6 0.5
N3 A:1NF310 2.8 32.3 0.5
N A:GLY219 3.0 30.2 1.0
O C:HOH2068 3.5 38.1 0.5
CB A:ILE92 3.6 31.1 1.0
C13 A:1NF310 3.7 32.4 0.5
CD1 A:ILE92 3.7 29.9 1.0
CA A:GLY219 3.7 31.1 1.0
C A:LYS218 3.7 30.6 1.0
CA A:LYS218 3.8 30.6 1.0
CB A:LYS218 3.9 31.4 1.0
C8 A:1NF310 3.9 28.8 0.5
O A:GLY219 3.9 30.4 1.0
CG2 A:ILE92 4.0 30.8 1.0
O A:ILE92 4.0 31.9 1.0
N2 A:1NF310 4.1 30.4 0.5
C A:GLY219 4.2 30.5 1.0
CG1 A:ILE92 4.2 30.1 1.0
C9 A:1NF310 4.5 30.1 0.5
C14 A:1NF310 4.5 34.2 0.5
C18 A:1NF310 4.5 32.5 0.5
CA A:ILE92 4.7 31.1 1.0
C A:ILE92 4.7 31.1 1.0
O A:LYS218 4.7 30.6 1.0
CD2 C:LEU239 4.8 37.5 1.0
N A:ILE92 4.9 30.7 1.0

Fluorine binding site 6 out of 12 in 2xx9

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Fluorine binding site 6 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F310

b:35.9
occ:0.50
 F3 A:1NF310 0.0 35.9 0.5
C19 A:1NF310 1.4 34.5 0.5
O A:HOH2068 2.2 29.8 0.5
F4 A:1NF310 2.3 36.4 0.5
F2 A:1NF310 2.3 34.3 0.5
O C:HOH2068 2.3 38.1 0.5
C12 A:1NF310 2.4 33.6 0.5
O C:HOH2154 2.8 38.0 0.5
C9 A:1NF310 2.9 30.1 0.5
C14 A:1NF310 3.0 34.2 0.5
C13 A:1NF310 3.0 32.4 0.5
C8 A:1NF310 3.2 28.8 0.5
N3 A:1NF310 3.7 32.3 0.5
CD2 C:LEU239 3.7 37.5 1.0
OG C:SER242 3.8 33.9 1.0
CB A:LYS218 4.1 31.4 1.0
CA A:LYS218 4.2 30.6 1.0
C18 A:1NF310 4.3 32.5 0.5
CB C:SER242 4.3 32.7 1.0
O C:HOH2137 4.4 35.9 1.0
C15 A:1NF310 4.4 34.6 0.5
C10 A:1NF310 4.5 29.3 0.5
O A:ILE92 4.6 31.9 1.0
O A:SER217 4.6 31.5 0.5
N1 A:1NF310 4.6 30.9 0.5
N2 A:1NF310 4.6 30.4 0.5
O A:SER217 4.7 30.7 0.5
N A:GLY219 4.7 30.2 1.0
O C:HOH2142 4.7 33.6 1.0
O C:PRO105 4.7 32.3 1.0
C A:LYS218 4.9 30.6 1.0
CG2 A:ILE92 5.0 30.8 1.0

Fluorine binding site 7 out of 12 in 2xx9

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Fluorine binding site 7 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F310

b:36.4
occ:0.50
 F4 A:1NF310 0.0 36.4 0.5
O C:HOH2154 1.1 38.0 0.5
C19 A:1NF310 1.4 34.5 0.5
O C:HOH2068 1.5 38.1 0.5
F2 A:1NF310 2.2 34.3 0.5
F3 A:1NF310 2.3 35.9 0.5
C12 A:1NF310 2.4 33.6 0.5
O A:HOH2068 3.1 29.8 0.5
N3 A:1NF310 3.1 32.3 0.5
C13 A:1NF310 3.4 32.4 0.5
CB C:LYS104 3.5 34.9 1.0
CD2 C:LEU239 3.6 37.5 1.0
C8 A:1NF310 3.7 28.8 0.5
C9 A:1NF310 3.9 30.1 0.5
CG C:LYS104 4.0 36.6 1.0
C14 A:1NF310 4.0 34.2 0.5
CD C:PRO105 4.1 33.8 1.0
CG2 A:ILE92 4.2 30.8 1.0
CD C:LYS104 4.2 37.6 1.0
O C:PRO105 4.2 32.3 1.0
N2 A:1NF310 4.3 30.4 0.5
CD1 A:ILE92 4.3 29.9 1.0
C18 A:1NF310 4.4 32.5 0.5
CG C:PRO105 4.4 34.7 1.0
N C:PRO105 4.4 33.7 1.0
CB A:ILE92 4.5 31.1 1.0
CA C:LYS104 4.6 34.3 1.0
C C:LYS104 4.7 34.2 1.0

Fluorine binding site 8 out of 12 in 2xx9

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Fluorine binding site 8 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F310

b:32.7
occ:0.50
 F1 A:1NF310 0.0 32.7 0.5
C1 A:1NF310 1.3 31.6 0.5
C17 A:1NF310 1.9 33.1 0.5
C4 A:1NF310 2.1 31.3 0.5
C2 A:1NF310 2.3 30.6 0.5
C6 A:1NF310 2.4 30.3 0.5
C18 A:1NF310 2.7 33.7 0.5
C7 A:1NF310 2.9 30.2 0.5
C3 A:1NF310 2.9 31.7 0.5
C A:MET107 2.9 31.2 0.5
C16 A:1NF310 2.9 35.2 0.5
N1 A:1NF310 3.0 29.1 0.5
O A:MET107 3.0 31.1 0.5
N A:SER108 3.0 29.6 0.5
N2 A:1NF310 3.0 32.6 0.5
C5 A:1NF310 3.0 31.0 0.5
N A:SER108 3.1 29.8 0.5
C A:MET107 3.2 29.0 0.5
C11 A:1NF310 3.2 30.9 0.5
CB A:SER108 3.2 30.1 0.5
CA A:SER108 3.3 30.2 0.5
CA A:SER108 3.3 30.8 0.5
CB A:SER108 3.4 31.0 0.5
O A:MET107 3.5 28.4 0.5
O1 A:1NF310 3.6 36.1 0.5
CB A:PRO105 3.6 32.4 1.0
C3 A:1NF310 3.6 30.9 0.5
C5 A:1NF310 3.6 30.1 0.5
C8 A:1NF310 3.7 27.5 0.5
CA A:MET107 3.8 28.6 0.5
N A:MET107 3.8 29.0 0.5
C13 A:1NF310 3.9 33.0 0.5
CA A:MET107 3.9 31.4 0.5
N A:MET107 3.9 30.7 0.5
C10 A:1NF310 4.0 28.5 0.5
CG A:PRO105 4.0 34.0 1.0
C4 A:1NF310 4.1 31.2 0.5
C2 A:1NF310 4.2 32.2 0.5
OG A:SER108 4.2 33.8 0.5
C15 A:1NF310 4.3 35.3 0.5
C6 A:1NF310 4.3 30.9 0.5
N3 A:1NF310 4.3 33.1 0.5
OG A:SER108 4.3 29.0 0.5
C A:PRO105 4.6 30.6 1.0
C9 A:1NF310 4.6 28.7 0.5
C14 A:1NF310 4.6 34.5 0.5
O A:PRO105 4.6 30.6 1.0
O A:LYS218 4.7 30.6 1.0
C A:PHE106 4.7 29.9 1.0
C12 A:1NF310 4.7 33.7 0.5
CA A:PRO105 4.7 31.6 1.0
CA A:GLY219 4.7 31.1 1.0
O A:HOH2081 4.7 33.1 1.0
C1 A:1NF310 4.7 32.3 0.5
N2 A:1NF310 4.8 30.4 0.5
C A:SER108 4.8 31.1 0.5
C A:SER108 4.8 30.9 0.5
N A:PHE106 5.0 30.3 1.0

Fluorine binding site 9 out of 12 in 2xx9

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Fluorine binding site 9 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F310

b:30.2
occ:0.50
 F2 B:1NF310 0.0 30.2 0.5
C19 B:1NF310 1.4 30.7 0.5
O B:HOH2193 1.5 42.1 0.5
F4 B:1NF310 2.2 34.3 0.5
F3 B:1NF310 2.2 30.1 0.5
C12 B:1NF310 2.4 30.7 0.5
N3 B:1NF310 2.9 29.5 0.5
O B:HOH2179 3.3 38.2 0.5
O B:HOH2085 3.6 37.7 0.5
C13 B:1NF310 3.6 30.9 0.5
N2 B:1NF310 4.1 29.3 0.5
C14 B:1NF310 4.4 32.0 0.5
C18 B:1NF310 4.5 31.6 0.5
CD2 B:LEU239 4.7 32.3 1.0

Fluorine binding site 10 out of 12 in 2xx9

Go back to Fluorine Binding Sites List in 2xx9
Fluorine binding site 10 out of 12 in the Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of 1-((2-Fluoro-4-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Phenyl)Methyl)-2-Pyrrolidinone in Complex with the Ligand Binding Domain of the Rat GLUA2 Receptor and Glutamate at 2.2A Resolution. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F310

b:30.1
occ:0.50
 F3 B:1NF310 0.0 30.1 0.5
C19 B:1NF310 1.4 30.7 0.5
O B:HOH2179 1.4 38.2 0.5
F2 B:1NF310 2.2 30.2 0.5
F4 B:1NF310 2.3 34.3 0.5
O B:HOH2085 2.3 37.7 0.5
C12 B:1NF310 2.4 30.7 0.5
O B:HOH2193 2.5 42.1 0.5
C13 B:1NF310 3.0 30.9 0.5
C14 B:1NF310 3.0 32.0 0.5
CD2 B:LEU239 3.6 32.3 1.0
N3 B:1NF310 3.6 29.5 0.5
OG B:SER242 3.9 29.4 1.0
C18 B:1NF310 4.3 31.6 0.5
CB B:SER242 4.3 27.6 1.0
C15 B:1NF310 4.5 31.9 0.5
N2 B:1NF310 4.6 29.3 0.5
O B:HOH2180 4.6 32.4 1.0
O B:PRO105 4.7 27.6 1.0

Reference:

S.E.Ward, M.Harries, L.Aldegheri, N.E.Austin, S.Ballantine, E.Ballini, D.M.Bradley, B.D.Bax, B.P.Clarke, A.J.Harris, S.A.Harrison, R.A.Melarange, C.Mookherjee, J.Mosley, G.Dal Negro, B.Oliosi, K.J.Smith, K.M.Thewlis, P.M.Woollard, S.P.Yusaf. Integration of Lead Optimization with Crystallography For A Membrane-Bound Ion Channel Target: Discovery of A New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem. V. 54 78 2011.
ISSN: ISSN 0022-2623
PubMed: 21128618
DOI: 10.1021/JM100679E
Page generated: Wed Jul 31 16:41:17 2024

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