Fluorine in PDB 1t41: Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552

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

The structure of Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552, PDB code: 1t41 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)	10.00 / 1.05
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	47.057, 47.525, 40.028, 67.32, 76.79, 75.82
R / Rfree (%)	10.8 / 13.3

The binding sites of Fluorine atom in the Crystal Structure of Human Aldose Reductase Complexed with Nadp and IDD552 (pdb code 1t41). 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, PDB code: 1t41:
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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:9.9 occ:1.00 F8 A:ID5320 0.0 9.9 1.0 C25 A:ID5320 1.3 8.3 1.0 C29 A:ID5320 2.3 7.8 1.0 C28 A:ID5320 2.4 7.6 1.0 F23 A:ID5320 2.7 10.0 1.0 CD1 A:TYR309 3.4 9.3 1.0 CB A:CYS303 3.4 9.6 1.0 C27 A:ID5320 3.6 7.3 1.0 C26 A:ID5320 3.6 6.9 1.0 CG2 A:THR113 3.7 8.4 1.0 CD A:PRO310 3.8 7.4 1.0 CE1 A:TYR309 3.9 9.7 1.0 CE3 A:TRP111 3.9 10.0 1.0 OG1 A:THR113 4.0 7.5 1.0 C24 A:ID5320 4.1 7.1 1.0 CZ3 A:TRP111 4.1 13.7 1.0 SG A:CYS303 4.2 11.3 1.0 O A:CYS303 4.3 9.7 1.0 CG A:TYR309 4.4 8.6 1.0 CB A:THR113 4.5 7.5 1.0 CA A:TYR309 4.5 8.4 1.0 CD2 A:TRP111 4.6 8.3 1.0 CA A:CYS303 4.7 9.3 1.0 F14 A:ID5320 4.7 8.0 1.0 CB A:TYR309 4.7 9.0 1.0 C A:CYS303 4.7 9.7 1.0 CG A:PRO310 4.7 7.8 1.0 N21 A:ID5320 4.8 7.5 1.0 N A:PRO310 5.0 7.5 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:8.4 occ:1.00 F9 A:ID5320 0.0 8.4 1.0 C5 A:ID5320 1.3 8.0 1.0 C2 A:ID5320 2.3 7.5 1.0 C6 A:ID5320 2.3 9.2 1.0 O A:VAL47 3.1 6.8 1.0 O A:HOH3134 3.2 17.4 0.6 O A:HOH3044 3.3 10.3 1.0 NE1 A:TRP20 3.3 8.4 1.0 CD1 A:TRP20 3.5 6.7 1.0 CD1 A:TYR48 3.5 5.9 1.0 CG1 A:VAL47 3.6 6.6 1.0 C3 A:ID5320 3.6 9.2 1.0 C4 A:ID5320 3.6 7.2 1.0 C A:VAL47 3.6 6.0 1.0 O A:HOH4046 3.6 8.1 0.3 CG2 A:VAL47 3.9 8.0 1.0 CA A:TYR48 4.0 6.1 1.0 N A:TYR48 4.0 5.7 1.0 CE1 A:TYR48 4.1 5.8 1.0 C7 A:ID5320 4.1 7.7 1.0 CB A:VAL47 4.2 6.8 1.0 CE2 A:TRP20 4.3 9.3 1.0 CA A:VAL47 4.5 6.4 1.0 CG A:TRP20 4.5 6.3 1.0 CG A:TYR48 4.6 5.5 1.0 O A:HOH3019 4.7 9.3 1.0 O15 A:ID5320 4.7 7.5 1.0 O A:HOH3133 4.8 14.7 1.0 CB A:TYR48 4.8 6.3 1.0 C20 A:ID5320 4.9 7.4 0.4 O A:HOH3347 5.0 11.9 0.6 C32 A:ID5320 5.0 6.7 0.6

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:8.0 occ:1.00 F14 A:ID5320 0.0 8.0 1.0 C27 A:ID5320 1.3 7.3 1.0 C28 A:ID5320 2.3 7.6 1.0 C24 A:ID5320 2.3 7.1 1.0 S22 A:ID5320 3.1 7.4 1.0 CZ A:PHE115 3.3 8.3 1.0 SG A:CYS80 3.3 7.3 1.0 CD1 A:TRP111 3.4 8.3 1.0 CH2 A:TRP79 3.4 8.0 1.0 CG A:TRP111 3.5 7.5 1.0 C25 A:ID5320 3.6 8.3 1.0 C26 A:ID5320 3.6 6.9 1.0 CE2 A:PHE115 3.6 8.6 1.0 NE1 A:TRP111 3.7 10.1 1.0 CD2 A:TRP111 3.9 8.3 1.0 CZ2 A:TRP79 3.9 7.4 1.0 CB A:TRP111 4.0 6.3 1.0 CE2 A:TRP111 4.0 10.6 1.0 OG1 A:THR113 4.1 7.5 1.0 C29 A:ID5320 4.1 7.8 1.0 CE2 A:PHE122 4.1 10.7 1.0 CZ3 A:TRP79 4.2 6.8 1.0 CE1 A:PHE115 4.3 8.8 1.0 C13 A:ID5320 4.5 7.1 1.0 CE3 A:TRP111 4.6 10.0 1.0 CB A:CYS80 4.7 7.0 1.0 CZ A:PHE122 4.7 10.2 1.0 N21 A:ID5320 4.7 7.5 1.0 F8 A:ID5320 4.7 9.9 1.0 SG A:CYS303 4.7 11.3 1.0 CD2 A:PHE115 4.8 7.6 1.0 CZ2 A:TRP111 4.9 13.8 1.0 CE2 A:TRP79 4.9 7.0 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:10.0 occ:1.00 F23 A:ID5320 0.0 10.0 1.0 C29 A:ID5320 1.3 7.8 1.0 C26 A:ID5320 2.4 6.9 1.0 C25 A:ID5320 2.4 8.3 1.0 F8 A:ID5320 2.7 9.9 1.0 N21 A:ID5320 2.9 7.5 1.0 CE1 A:TYR309 3.3 9.7 1.0 N A:LEU300 3.4 9.2 1.0 C24 A:ID5320 3.6 7.1 1.0 CZ3 A:TRP111 3.6 13.7 1.0 C28 A:ID5320 3.7 7.6 1.0 CA A:ALA299 3.7 9.5 1.0 CH2 A:TRP111 3.9 16.0 1.0 CD1 A:TYR309 3.9 9.3 1.0 C A:ALA299 4.0 9.6 1.0 CB A:CYS303 4.0 9.6 1.0 C27 A:ID5320 4.1 7.3 1.0 C13 A:ID5320 4.1 7.1 1.0 CB A:ALA299 4.1 10.5 1.0 O A:LEU300 4.2 11.5 1.0 CE3 A:TRP111 4.2 10.0 1.0 CA A:LEU300 4.3 9.9 1.0 CZ A:TYR309 4.4 10.1 1.0 CB A:LEU300 4.4 11.2 1.0 CE2 A:PHE311 4.4 9.1 1.0 OH A:TYR309 4.6 12.3 1.0 SG A:CYS303 4.6 11.3 1.0 CZ2 A:TRP111 4.7 13.8 1.0 C A:LEU300 4.7 10.6 1.0 CD2 A:PHE311 4.7 8.7 1.0 N A:ALA299 4.9 8.5 1.0 S22 A:ID5320 4.9 7.4 1.0 CD2 A:TRP111 5.0 8.3 1.0 CG A:LEU300 5.0 12.3 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