Fluorine in PDB 6ruq: Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution

The structure of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution, PDB code: 6ruq was solved by C.Krintel, R.Venskutonye, O.A.Mirza, M.Gajhede, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.10 / 4.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	91.773, 306.596, 107.728, 90.00, 94.26, 90.00
R / Rfree (%)	24.2 / 29.1

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution (pdb code 6ruq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution, PDB code: 6ruq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F902 b:0.1 occ:1.00 FAF A:ZK1902 0.0 0.1 1.0 CAZ A:ZK1902 1.4 0.4 1.0 FAG A:ZK1902 2.2 1.0 1.0 FAH A:ZK1902 2.2 0.8 1.0 CAS A:ZK1902 2.4 0.2 1.0 CAR A:ZK1902 3.1 0.3 1.0 OH A:TYR732 3.1 0.7 1.0 CAM A:ZK1902 3.2 0.8 1.0 NAX A:ZK1902 3.2 0.6 1.0 CAJ A:ZK1902 3.4 0.1 1.0 OG1 A:THR707 3.7 0.5 1.0 CG A:GLU705 3.8 0.9 1.0 CAK A:ZK1902 4.1 0.2 1.0 OE2 A:GLU705 4.2 0.2 1.0 CAN A:ZK1902 4.3 0.8 1.0 CE A:MET708 4.3 0.0 1.0 CZ A:TYR732 4.3 0.1 1.0 CAI A:ZK1902 4.4 0.0 1.0 OH A:TYR405 4.4 0.9 1.0 CD A:GLU705 4.5 1.0 1.0 OE2 A:GLU402 4.6 0.0 1.0 CE2 A:TYR405 4.6 0.9 1.0 CAV A:ZK1902 4.6 0.8 1.0 CB A:MET708 4.7 0.3 1.0 CE2 A:TYR732 4.8 0.0 1.0 CB A:THR707 4.9 0.1 1.0 N A:MET708 4.9 0.8 1.0 CB A:GLU705 4.9 0.7 1.0 CZ A:TYR405 5.0 0.0 1.0

Fluorine binding site 2 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F902 b:1.0 occ:1.00 FAG A:ZK1902 0.0 1.0 1.0 CAZ A:ZK1902 1.4 0.4 1.0 FAH A:ZK1902 2.2 0.8 1.0 FAF A:ZK1902 2.2 0.1 1.0 CAS A:ZK1902 2.4 0.2 1.0 CAJ A:ZK1902 2.7 0.1 1.0 OH A:TYR732 3.0 0.7 1.0 CE2 A:TYR405 3.5 0.9 1.0 OH A:TYR450 3.6 0.5 1.0 CZ A:TYR732 3.6 0.1 1.0 CAR A:ZK1902 3.7 0.3 1.0 OE2 A:GLU402 3.7 0.0 1.0 CB A:PRO478 3.8 0.8 1.0 CG A:PRO478 3.9 1.0 1.0 OH A:TYR405 3.9 0.9 1.0 CZ A:TYR405 4.0 0.0 1.0 CE2 A:TYR732 4.0 0.0 1.0 CAV A:ZK1902 4.1 0.8 1.0 CD2 A:TYR405 4.3 0.4 1.0 NAX A:ZK1902 4.3 0.6 1.0 O A:PRO478 4.3 0.4 1.0 CE1 A:TYR732 4.5 0.0 1.0 CZ A:TYR450 4.7 0.2 1.0 CD A:GLU402 4.8 0.2 1.0 OG1 A:THR707 4.8 0.5 1.0 CAI A:ZK1902 4.8 0.0 1.0 NAP A:ZK1902 4.9 0.1 1.0 CAM A:ZK1902 4.9 0.8 1.0 CAW A:ZK1902 5.0 0.0 1.0

Fluorine binding site 3 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F902 b:0.8 occ:1.00 FAH A:ZK1902 0.0 0.8 1.0 CAZ A:ZK1902 1.4 0.4 1.0 FAG A:ZK1902 2.2 1.0 1.0 FAF A:ZK1902 2.2 0.1 1.0 CAS A:ZK1902 2.4 0.2 1.0 OE2 A:GLU402 2.4 0.0 1.0 NAX A:ZK1902 2.9 0.6 1.0 CAR A:ZK1902 3.0 0.3 1.0 CAN A:ZK1902 3.1 0.8 1.0 CD A:GLU402 3.1 0.2 1.0 CAJ A:ZK1902 3.5 0.1 1.0 CE A:MET708 3.6 0.0 1.0 CAM A:ZK1902 3.6 0.8 1.0 CG A:GLU402 3.7 0.8 1.0 OE1 A:GLU402 4.0 0.7 1.0 CAL A:ZK1902 4.1 0.3 1.0 CAK A:ZK1902 4.3 0.2 1.0 CAI A:ZK1902 4.3 0.0 1.0 OH A:TYR450 4.4 0.5 1.0 CE2 A:TYR405 4.4 0.9 1.0 CB A:GLU402 4.6 0.3 1.0 OH A:TYR732 4.7 0.7 1.0 CAV A:ZK1902 4.7 0.8 1.0 OAQ A:ZK1902 4.8 0.2 1.0

Fluorine binding site 4 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:F902 b:1.0 occ:1.00 FAF B:ZK1902 0.0 1.0 1.0 CAZ B:ZK1902 1.4 0.7 1.0 FAG B:ZK1902 2.2 0.8 1.0 FAH B:ZK1902 2.2 0.0 1.0 CAS B:ZK1902 2.4 0.4 1.0 OH B:TYR732 2.9 0.3 1.0 CAR B:ZK1902 3.2 0.8 1.0 CAM B:ZK1902 3.2 1.0 1.0 CAJ B:ZK1902 3.3 0.5 1.0 NAX B:ZK1902 3.4 0.1 1.0 OG1 B:THR707 3.7 0.1 1.0 OH B:TYR405 4.0 1.0 1.0 CZ B:TYR732 4.1 0.5 1.0 CG B:GLU705 4.1 0.4 1.0 CAI B:ZK1902 4.4 0.4 1.0 OE1 B:GLU402 4.4 0.3 1.0 CE B:MET708 4.4 0.0 1.0 CE2 B:TYR405 4.5 0.6 1.0 CAK B:ZK1902 4.5 0.3 1.0 CAV B:ZK1902 4.5 0.5 1.0 CAN B:ZK1902 4.5 0.1 1.0 OE2 B:GLU705 4.6 0.7 1.0 CZ B:TYR405 4.7 0.5 1.0 CE2 B:TYR732 4.7 0.6 1.0 CD B:GLU705 4.9 0.4 1.0 CB B:THR707 4.9 0.5 1.0 CAW B:ZK1902 5.0 0.6 1.0

Fluorine binding site 5 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:F902 b:0.8 occ:1.00 FAG B:ZK1902 0.0 0.8 1.0 CAZ B:ZK1902 1.4 0.7 1.0 FAH B:ZK1902 2.2 0.0 1.0 FAF B:ZK1902 2.2 1.0 1.0 CAS B:ZK1902 2.4 0.4 1.0 CAJ B:ZK1902 2.7 0.5 1.0 OH B:TYR732 3.2 0.3 1.0 OH B:TYR450 3.3 0.4 1.0 OE1 B:GLU402 3.4 0.3 1.0 CE2 B:TYR405 3.5 0.6 1.0 CG B:PRO478 3.6 0.8 1.0 CB B:PRO478 3.6 0.5 1.0 CAR B:ZK1902 3.7 0.8 1.0 CZ B:TYR732 3.8 0.5 1.0 OH B:TYR405 3.9 1.0 1.0 CZ B:TYR405 3.9 0.5 1.0 O B:PRO478 4.0 1.0 1.0 CAV B:ZK1902 4.1 0.5 1.0 NAX B:ZK1902 4.3 0.1 1.0 CE2 B:TYR732 4.3 0.6 1.0 CD2 B:TYR405 4.3 0.1 1.0 CZ B:TYR450 4.4 0.6 1.0 CE1 B:TYR732 4.5 0.9 1.0 CD B:GLU402 4.5 0.7 1.0 CAI B:ZK1902 4.8 0.4 1.0 CAM B:ZK1902 4.8 1.0 1.0 CA B:PRO478 4.8 0.5 1.0 C B:PRO478 4.9 0.9 1.0 NAP B:ZK1902 4.9 0.7 1.0 CAW B:ZK1902 5.0 0.6 1.0 CE1 B:TYR405 5.0 0.5 1.0

Fluorine binding site 6 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:F902 b:0.0 occ:1.00 FAH B:ZK1902 0.0 0.0 1.0 CAZ B:ZK1902 1.4 0.7 1.0 FAG B:ZK1902 2.2 0.8 1.0 FAF B:ZK1902 2.2 1.0 1.0 OE1 B:GLU402 2.3 0.3 1.0 CAS B:ZK1902 2.4 0.4 1.0 NAX B:ZK1902 2.7 0.1 1.0 CAR B:ZK1902 2.9 0.8 1.0 CD B:GLU402 3.1 0.7 1.0 CAN B:ZK1902 3.2 0.1 1.0 CAM B:ZK1902 3.3 1.0 1.0 CAJ B:ZK1902 3.6 0.5 1.0 CE B:MET708 3.8 0.0 1.0 CG B:GLU402 3.8 0.1 1.0 OE2 B:GLU402 3.8 0.1 1.0 CAI B:ZK1902 4.3 0.4 1.0 CAK B:ZK1902 4.3 0.3 1.0 OH B:TYR450 4.3 0.4 1.0 CE2 B:TYR405 4.3 0.6 1.0 CAL B:ZK1902 4.3 0.8 1.0 OH B:TYR732 4.7 0.3 1.0 CB B:GLU402 4.7 0.8 1.0 CAV B:ZK1902 4.8 0.5 1.0 OAQ B:ZK1902 4.8 0.3 1.0 OH B:TYR405 5.0 1.0 1.0

Fluorine binding site 7 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:F902 b:0.4 occ:1.00 FAF C:ZK1902 0.0 0.4 1.0 CAZ C:ZK1902 1.4 0.4 1.0 FAG C:ZK1902 2.2 0.9 1.0 FAH C:ZK1902 2.2 0.9 1.0 CAS C:ZK1902 2.4 0.0 1.0 OH C:TYR732 3.0 0.1 1.0 CAR C:ZK1902 3.1 0.7 1.0 CAM C:ZK1902 3.2 0.1 1.0 NAX C:ZK1902 3.3 1.0 1.0 CAJ C:ZK1902 3.4 0.1 1.0 OH C:TYR405 3.6 0.6 1.0 OG1 C:THR707 3.6 0.8 1.0 CAK C:ZK1902 4.1 0.4 1.0 CE1 C:TYR405 4.2 1.0 1.0 CE C:MET708 4.2 1.0 1.0 OE2 C:GLU705 4.3 0.2 1.0 CZ C:TYR732 4.3 0.5 1.0 CAN C:ZK1902 4.4 0.5 1.0 CZ C:TYR405 4.4 0.8 1.0 CAI C:ZK1902 4.4 0.4 1.0 OE1 C:GLU402 4.4 0.8 1.0 CB C:MET708 4.5 0.1 1.0 CAV C:ZK1902 4.6 0.6 1.0 CB C:GLU705 4.8 0.2 1.0 N C:MET708 4.8 0.9 1.0 CB C:THR707 4.8 0.2 1.0 CD C:GLU705 4.9 0.1 1.0 CE2 C:TYR732 4.9 0.9 1.0

Fluorine binding site 8 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:F902 b:0.9 occ:1.00 FAG C:ZK1902 0.0 0.9 1.0 CAZ C:ZK1902 1.4 0.4 1.0 FAH C:ZK1902 2.2 0.9 1.0 FAF C:ZK1902 2.2 0.4 1.0 CAS C:ZK1902 2.3 0.0 1.0 OH C:TYR732 2.6 0.1 1.0 CAJ C:ZK1902 2.7 0.1 1.0 CE1 C:TYR405 3.0 1.0 1.0 OH C:TYR450 3.2 0.8 1.0 CZ C:TYR732 3.5 0.5 1.0 CAR C:ZK1902 3.7 0.7 1.0 OH C:TYR405 3.7 0.6 1.0 OE1 C:GLU402 3.7 0.8 1.0 CZ C:TYR405 3.8 0.8 1.0 CD1 C:TYR405 4.0 0.2 1.0 CAV C:ZK1902 4.1 0.6 1.0 CE2 C:TYR732 4.1 0.9 1.0 CZ C:TYR450 4.2 0.5 1.0 NAX C:ZK1902 4.3 1.0 1.0 CE1 C:TYR732 4.3 0.5 1.0 CB C:PRO478 4.4 0.3 1.0 CG C:PRO478 4.5 0.8 1.0 O C:PRO478 4.5 0.2 1.0 OG1 C:THR707 4.7 0.8 1.0 CAI C:ZK1902 4.8 0.4 1.0 CE1 C:TYR450 4.8 0.6 1.0 CAM C:ZK1902 4.9 0.1 1.0 NAP C:ZK1902 4.9 0.0 1.0 CAW C:ZK1902 4.9 0.9 1.0 CD C:GLU402 5.0 0.9 1.0

Fluorine binding site 9 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:F902 b:0.9 occ:1.00 FAH C:ZK1902 0.0 0.9 1.0 CAZ C:ZK1902 1.4 0.4 1.0 OE1 C:GLU402 2.2 0.8 1.0 FAG C:ZK1902 2.2 0.9 1.0 FAF C:ZK1902 2.2 0.4 1.0 CAS C:ZK1902 2.4 0.0 1.0 NAX C:ZK1902 2.9 1.0 1.0 CAR C:ZK1902 2.9 0.7 1.0 CAN C:ZK1902 3.2 0.5 1.0 CD C:GLU402 3.3 0.9 1.0 CE C:MET708 3.5 1.0 1.0 CAM C:ZK1902 3.5 0.1 1.0 CAJ C:ZK1902 3.6 0.1 1.0 CE1 C:TYR405 3.8 1.0 1.0 CAL C:ZK1902 4.0 0.0 1.0 OE2 C:GLU402 4.0 0.3 1.0 CAK C:ZK1902 4.1 0.4 1.0 OH C:TYR450 4.1 0.8 1.0 CG C:GLU402 4.2 0.0 1.0 CAI C:ZK1902 4.3 0.4 1.0 OH C:TYR405 4.4 0.6 1.0 OH C:TYR732 4.5 0.1 1.0 CZ C:TYR405 4.6 0.8 1.0 OAQ C:ZK1902 4.6 0.9 1.0 CD1 C:TYR405 4.7 0.2 1.0 CAV C:ZK1902 4.7 0.6 1.0 CE1 C:TYR450 4.8 0.6 1.0 CZ C:TYR450 4.8 0.5 1.0 CB C:GLU402 4.9 0.7 1.0

Fluorine binding site 10 out of 12 in the Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of GLUA2CRYST in Complex the Antagonist ZK200775 and the Negative Allosteric Modulator GYKI53655 at 4.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:F902 b:0.6 occ:1.00 FAF D:ZK1902 0.0 0.6 1.0 CAZ D:ZK1902 1.4 0.1 1.0 FAG D:ZK1902 2.2 0.6 1.0 FAH D:ZK1902 2.2 0.6 1.0 CAS D:ZK1902 2.4 0.7 1.0 CAR D:ZK1902 3.2 0.6 1.0 CAM D:ZK1902 3.2 1.0 1.0 NAX D:ZK1902 3.3 0.9 1.0 CAJ D:ZK1902 3.3 0.2 1.0 OH D:TYR732 3.4 0.1 1.0 OG1 D:THR707 3.7 0.1 1.0 CG D:GLU705 4.1 0.9 1.0 CAK D:ZK1902 4.3 0.4 1.0 CE D:MET708 4.4 0.3 1.0 OE1 D:GLU402 4.4 0.3 1.0 CAI D:ZK1902 4.4 1.0 1.0 CAN D:ZK1902 4.5 0.9 1.0 OE2 D:GLU705 4.5 0.1 1.0 CAV D:ZK1902 4.6 0.6 1.0 CZ D:TYR732 4.6 0.5 1.0 OH D:TYR405 4.6 0.7 1.0 CE2 D:TYR405 4.8 0.6 1.0 CD D:GLU705 4.8 0.8 1.0 CB D:THR707 4.8 0.6 1.0 CB D:MET708 4.9 0.7 1.0 CE2 D:TYR732 4.9 0.2 1.0

C.Krintel, J.Dorosz, A.H.Larsen, T.S.Thorsen, R.Venskutonyte, O.Mirza, M.Gajhede, T.Boesen, J.S.Kastrup. Binding of A Negative Allosteric Modulator and Competitive Antagonist Can Occur Simultaneously at the Ionotropic Glutamate Receptor GLUA2 Febs J. 2020.
ISSN: ISSN 1742-464X