Fluorine in PDB 2qxw: Perdeuterated ALR2 in Complex with IDD594

All present enzymatic activity of Perdeuterated ALR2 in Complex with IDD594:
1.1.1.21;

The structure of Perdeuterated ALR2 in Complex with IDD594, PDB code: 2qxw was solved by M.P.Blakeley, F.Ruiz, R.Cachau, I.Hazemann, F.Meilleur, A.Mitschler, S.Ginell, P.Afonine, O.Ventura, A.Cousido-Siah, A.Joachimiak, D.Myles, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 0.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.345, 66.945, 47.407, 90.00, 92.07, 90.00
R / Rfree (%)	10.4 / n/a

The structure of Perdeuterated ALR2 in Complex with IDD594 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Perdeuterated ALR2 in Complex with IDD594 (pdb code 2qxw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Perdeuterated ALR2 in Complex with IDD594, PDB code: 2qxw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Perdeuterated ALR2 in Complex with IDD594


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Perdeuterated ALR2 in Complex with IDD594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:5.3 occ:1.00 F9 A:LDT320 0.0 5.3 1.0 C5 A:LDT320 1.4 4.9 1.0 C2 A:LDT320 2.3 4.6 1.0 C6 A:LDT320 2.4 5.1 1.0 O A:VAL47 3.0 4.1 1.0 O A:HOH529 3.4 9.2 1.0 CD1 A:TYR48 3.5 3.7 1.0 O A:HOH528 3.5 6.0 1.0 C A:VAL47 3.6 3.7 1.0 C3 A:LDT320 3.6 5.0 1.0 C4 A:LDT320 3.6 4.4 1.0 CG1 A:VAL47 3.6 3.9 1.0 O A:HOH4002 3.6 10.3 0.5 O A:HOH4010 3.8 6.0 0.5 CA A:TYR48 3.9 3.8 1.0 NE1 A:TRP20 3.9 4.8 1.0 CD1 A:TRP20 3.9 4.4 1.0 CG2 A:VAL47 3.9 4.0 1.0 N A:TYR48 3.9 3.7 1.0 C7 A:LDT320 4.1 4.7 1.0 CE1 A:TYR48 4.1 3.7 1.0 CB A:VAL47 4.2 3.8 1.0 CA A:VAL47 4.5 3.8 1.0 CG A:TYR48 4.6 3.7 1.0 O A:HOH689 4.7 7.3 1.0 O15 A:LDT320 4.7 4.6 1.0 O A:HOH517 4.7 7.5 1.0 CB A:TYR48 4.8 3.8 1.0 C A:TYR48 4.8 3.9 1.0 CE2 A:TRP20 4.9 4.8 1.0 CG A:TRP20 5.0 4.2 1.0

Fluorine binding site 2 out of 2 in the Perdeuterated ALR2 in Complex with IDD594


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Perdeuterated ALR2 in Complex with IDD594 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:5.9 occ:1.00 F14 A:LDT320 0.0 5.9 1.0 C27 A:LDT320 1.4 5.2 1.0 C24 A:LDT320 2.3 5.2 1.0 C28 A:LDT320 2.4 5.5 1.0 C13 A:LDT320 2.8 5.7 1.0 C A:ALA299 3.0 6.6 1.0 CA A:ALA299 3.0 6.8 1.0 CH2 A:TRP111 3.2 5.2 1.0 N A:ALA299 3.2 6.1 1.0 N A:LEU300 3.3 6.6 1.0 O A:ALA299 3.4 7.3 1.0 CB A:LEU300 3.5 6.5 1.0 C25 A:LDT320 3.6 5.3 1.0 C26 A:LDT320 3.6 5.1 1.0 CZ2 A:TRP111 3.6 5.6 1.0 C A:CYS298 3.6 5.2 0.6 C A:CYS298 3.7 5.2 0.4 CZ3 A:TRP111 3.7 5.0 1.0 O A:CYS298 3.8 5.9 0.4 O A:CYS298 3.9 7.3 0.6 CA A:LEU300 4.0 6.2 1.0 C29 A:LDT320 4.1 5.2 1.0 N17 A:LDT320 4.2 5.2 1.0 CA A:CYS298 4.4 5.6 0.6 CB A:CYS298 4.4 5.6 0.6 CE2 A:TRP111 4.4 5.0 1.0 OH A:TYR309 4.4 7.3 1.0 SG A:CYS298 4.5 4.9 0.4 CB A:ALA299 4.5 7.9 1.0 CE3 A:TRP111 4.5 4.7 1.0 CE2 A:PHE311 4.7 6.1 0.4 CA A:CYS298 4.7 4.8 0.4 CE2 A:PHE311 4.8 6.7 0.6 CE1 A:TYR309 4.8 6.6 1.0 CD2 A:TRP111 4.8 4.6 1.0 CG A:LEU300 4.9 7.3 1.0

M.P.Blakeley, F.Ruiz, R.Cachau, I.Hazemann, F.Meilleur, A.Mitschler, S.Ginell, P.Afonine, O.N.Ventura, A.Cousido-Siah, M.Haertlein, A.Joachimiak, D.Myles, A.Podjarny. Quantum Model of Catalysis Based on A Mobile Proton Revealed By Subatomic X-Ray and Neutron Diffraction Studies of H-Aldose Reductase. Proc.Natl.Acad.Sci.Usa V. 105 1844 2008.
ISSN: ISSN 0027-8424
PubMed: 18250329
DOI: 10.1073/PNAS.0711659105