Fluorine in PDB 1t40: Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5

All present enzymatic activity of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5:
1.1.1.21;

The structure of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5, PDB code: 1t40 was solved by F.Ruiz, I.Hazemann, A.Mitschler, B.Chevrier, T.Schneider, A.Joachimiak, M.Karplus, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.99 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.000, 67.240, 47.780, 90.00, 92.50, 90.00
R / Rfree (%)	15.9 / 19.3

The binding sites of Fluorine atom in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5 (pdb code 1t40). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5, PDB code: 1t40:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5


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 Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:16.0 occ:1.00 F8 A:ID5320 0.0 16.0 1.0 C25 A:ID5320 1.4 15.5 1.0 C29 A:ID5320 2.4 12.1 1.0 C28 A:ID5320 2.4 14.6 1.0 F23 A:ID5320 2.8 15.5 1.0 CD1 A:TYR309 3.3 12.7 1.0 CB A:CYS303 3.5 15.8 1.0 CD A:PRO310 3.6 12.3 1.0 CE1 A:TYR309 3.7 13.6 1.0 CG2 A:THR113 3.7 8.9 1.0 C27 A:ID5320 3.7 13.7 1.0 C26 A:ID5320 3.7 13.3 1.0 OG1 A:THR113 4.0 11.6 1.0 CE3 A:TRP111 4.2 8.8 1.0 C24 A:ID5320 4.2 12.8 1.0 SG A:CYS303 4.3 17.6 1.0 CG A:TYR309 4.4 13.8 1.0 CA A:TYR309 4.4 12.7 1.0 CB A:THR113 4.5 10.1 1.0 O A:CYS303 4.5 15.0 1.0 CZ3 A:TRP111 4.5 10.5 1.0 CG A:PRO310 4.5 12.3 1.0 CB A:TYR309 4.7 12.3 1.0 CA A:CYS303 4.8 16.1 1.0 F14 A:ID5320 4.8 13.9 1.0 C A:CYS303 4.8 16.0 1.0 N A:PRO310 4.8 12.1 1.0 N21 A:ID5320 4.9 12.5 1.0 CD2 A:TRP111 5.0 10.2 1.0 CZ A:TYR309 5.0 13.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5


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 Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:16.6 occ:1.00 F9 A:ID5320 0.0 16.6 1.0 C5 A:ID5320 1.4 13.5 1.0 C2 A:ID5320 2.4 12.3 1.0 C6 A:ID5320 2.4 11.3 1.0 O A:VAL47 3.0 10.3 1.0 CG1 A:VAL47 3.5 9.4 1.0 C A:VAL47 3.6 9.9 1.0 O A:HOH528 3.6 22.7 1.0 C4 A:ID5320 3.7 12.8 1.0 O A:HOH744 3.7 32.2 1.0 C3 A:ID5320 3.7 10.2 1.0 O A:HOH529 3.8 27.7 1.0 CD1 A:TYR48 3.8 6.7 1.0 NE1 A:TRP20 3.8 8.2 1.0 CG2 A:VAL47 3.8 11.1 1.0 CD1 A:TRP20 3.9 8.8 1.0 O A:HOH530 4.0 21.7 1.0 CA A:TYR48 4.1 8.6 1.0 N A:TYR48 4.1 7.6 1.0 CB A:VAL47 4.1 12.3 1.0 C7 A:ID5320 4.2 11.9 1.0 CE1 A:TYR48 4.3 7.8 1.0 CA A:VAL47 4.5 10.4 1.0 CG A:TYR48 4.8 7.8 1.0 CE2 A:TRP20 4.9 11.0 1.0 O A:HOH517 4.9 12.3 1.0 O15 A:ID5320 4.9 11.3 1.0 O A:HOH697 4.9 35.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5


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 Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:13.9 occ:1.00 F14 A:ID5320 0.0 13.9 1.0 C27 A:ID5320 1.4 13.7 1.0 C28 A:ID5320 2.4 14.6 1.0 C24 A:ID5320 2.4 12.8 1.0 S22 A:ID5320 3.2 11.6 1.0 SG A:CYS80 3.3 11.6 1.0 CZ A:PHE115 3.5 17.1 1.0 CH2 A:TRP79 3.5 8.0 1.0 CG A:TRP111 3.5 6.8 1.0 CD1 A:TRP111 3.6 8.6 1.0 C25 A:ID5320 3.7 15.5 1.0 CE2 A:PHE115 3.7 12.4 1.0 C26 A:ID5320 3.7 13.3 1.0 CD2 A:TRP111 3.9 10.2 1.0 CZ2 A:TRP79 4.0 8.0 1.0 NE1 A:TRP111 4.0 8.6 1.0 CB A:TRP111 4.0 8.8 1.0 OG1 A:THR113 4.0 11.6 1.0 CE2 A:PHE122 4.1 13.7 1.0 CE2 A:TRP111 4.2 10.0 1.0 C29 A:ID5320 4.2 12.1 1.0 CZ3 A:TRP79 4.3 7.1 1.0 CE1 A:PHE115 4.5 16.1 1.0 CZ A:PHE122 4.6 12.7 1.0 SG A:CYS303 4.6 17.6 1.0 C13 A:ID5320 4.7 14.1 1.0 CB A:CYS80 4.7 8.8 1.0 CE3 A:TRP111 4.7 8.8 1.0 F8 A:ID5320 4.8 16.0 1.0 N21 A:ID5320 4.8 12.5 1.0 CD2 A:PHE115 4.9 13.2 1.0 CE2 A:TRP79 5.0 9.0 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5


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 Human Aldose Reductase Complexed with Nadp and IDD552 at pH 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:15.5 occ:1.00 F23 A:ID5320 0.0 15.5 1.0 C29 A:ID5320 1.3 12.1 1.0 C25 A:ID5320 2.4 15.5 1.0 C26 A:ID5320 2.4 13.3 1.0 F8 A:ID5320 2.8 16.0 1.0 N21 A:ID5320 2.9 12.5 1.0 CE1 A:TYR309 3.2 13.6 1.0 N A:LEU300 3.5 18.3 1.0 C28 A:ID5320 3.7 14.6 1.0 C24 A:ID5320 3.7 12.8 1.0 CZ3 A:TRP111 3.8 10.5 1.0 CA A:ALA299 3.8 17.8 1.0 CD1 A:TYR309 3.9 12.7 1.0 C A:ALA299 4.1 20.4 1.0 CE2 A:PHE311 4.1 11.9 1.0 CZ A:TYR309 4.2 13.8 1.0 CH2 A:TRP111 4.2 12.1 1.0 C13 A:ID5320 4.2 14.1 1.0 C27 A:ID5320 4.2 13.7 1.0 O A:LEU300 4.3 18.5 1.0 CE3 A:TRP111 4.3 8.8 1.0 OH A:TYR309 4.3 18.2 1.0 CB A:CYS303 4.3 15.8 1.0 CB A:LEU300 4.4 20.2 1.0 CD2 A:PHE311 4.4 11.0 1.0 CA A:LEU300 4.4 18.4 1.0 CB A:ALA299 4.4 17.4 1.0 C A:LEU300 4.8 18.1 1.0 SG A:CYS303 4.9 17.6 1.0 CD A:PRO310 4.9 12.3 1.0 S22 A:ID5320 5.0 11.6 1.0 N A:ALA299 5.0 14.2 1.0

F.Ruiz, I.Hazemann, A.Mitschler, A.Joachimiak, T.Schneider, M.Karplus, A.Podjarny. The Crystallographic Structure of the Aldose Reductase-IDD552 Complex Shows Direct Proton Donation From Tyrosine 48. Acta Crystallogr.,Sect.D V. 60 1347 2004.
ISSN: ISSN 0907-4449
PubMed: 15272156
DOI: 10.1107/S0907444904011370