Chlorine in PDB 4xzh: Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048

All present enzymatic activity of Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048:
1.1.1.21;

The structure of Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048, PDB code: 4xzh was solved by A.Cousido-Siah, F.X.Ruiz, A.Mitschler, M.Dominguez, A.R.De Lera, J.Farres, X.Pares, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.58 / 1.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.485, 46.684, 68.315, 75.02, 78.93, 74.42
R / Rfree (%)	14.9 / 16.1

The binding sites of Chlorine atom in the Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048 (pdb code 4xzh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048, PDB code: 4xzh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:8.5 occ:1.00 CL A:48I402 0.0 8.5 1.0 C10 A:48I402 1.8 8.4 1.0 C19 A:48I402 2.7 8.4 1.0 C8 A:48I402 2.8 8.8 1.0 O17 A:48I402 2.8 10.8 1.0 OG1 A:THR113 2.9 8.4 1.0 N16 A:48I402 3.2 9.7 1.0 CD2 A:TRP111 3.6 7.3 1.0 CE3 A:TRP111 3.7 7.8 1.0 CG A:TRP111 3.7 7.5 1.0 SG A:CYS303 3.7 13.4 1.0 CZ A:PHE115 3.7 9.0 1.0 CB A:TRP111 3.8 7.4 1.0 CE1 A:PHE115 4.0 8.8 1.0 C15 A:48I402 4.0 8.3 1.0 C7 A:48I402 4.1 8.7 1.0 CB A:THR113 4.1 8.4 1.0 CG2 A:THR113 4.2 9.2 1.0 CB A:CYS303 4.2 12.0 1.0 O18 A:48I402 4.4 10.8 1.0 SG A:CYS80 4.4 7.5 1.0 CE2 A:TRP111 4.4 7.8 1.0 CD1 A:TRP111 4.4 7.8 1.0 CZ3 A:TRP111 4.5 8.6 1.0 C1 A:48I402 4.6 8.2 1.0 NE1 A:TRP111 4.8 7.7 1.0 CE2 A:PHE115 4.8 8.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Aldose Reductase Complexed with Nadp+ and JF0048 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:7.3 occ:1.00 CL B:48I402 0.0 7.3 1.0 C10 B:48I402 1.8 7.0 1.0 C19 B:48I402 2.7 7.3 1.0 O17 B:48I402 2.8 12.0 1.0 C8 B:48I402 2.8 7.9 1.0 OG1 B:THR113 2.9 6.4 1.0 N16 B:48I402 3.2 9.6 1.0 CD2 B:TRP111 3.6 5.7 1.0 CE3 B:TRP111 3.6 6.3 1.0 CZ B:PHE115 3.7 7.1 1.0 CG B:TRP111 3.7 5.5 1.0 SG B:CYS303 3.9 12.9 1.0 CB B:TRP111 3.9 5.3 1.0 CE1 B:PHE115 4.0 6.9 1.0 C15 B:48I402 4.0 7.6 1.0 C7 B:48I402 4.1 7.7 1.0 CB B:THR113 4.1 6.0 1.0 CB B:CYS303 4.3 12.4 1.0 CG2 B:THR113 4.3 7.1 1.0 CZ3 B:TRP111 4.3 6.9 1.0 CE2 B:TRP111 4.3 6.2 1.0 O18 B:48I402 4.4 12.0 1.0 SG B:CYS80 4.4 5.9 1.0 CD1 B:TRP111 4.4 6.3 1.0 C1 B:48I402 4.6 7.6 1.0 NE1 B:TRP111 4.8 6.5 1.0 CE2 B:PHE115 4.8 7.3 1.0 CH2 B:TRP111 5.0 7.4 1.0

F.X.Ruiz, A.Cousido-Siah, S.Porte, M.Dominguez, I.Crespo, C.Rechlin, A.Mitschler, A.R.De Lera, M.J.Martin, J.A.De La Fuente, G.Klebe, X.Pares, J.Farres, A.Podjarny. Structural Determinants of the Selectivity of 3-Benzyluracil-1-Acetic Acids Toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem V. 10 1989 2015.
ISSN: ESSN 1860-7187
PubMed: 26549844
DOI: 10.1002/CMDC.201500393