Fluorine in PDB 4jii: Crystal Structure of AKR1B10 Complexed with Nadp+ and Zopolrestat

The structure of Crystal Structure of AKR1B10 Complexed with Nadp+ and Zopolrestat, PDB code: 4jii was solved by L.Zhang, X.Zheng, H..Zhang, Y.Zhao, K.Chen, J.Zhai, X.Hu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.67 / 2.20
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	90.002, 90.002, 78.552, 90.00, 90.00, 120.00
R / Rfree (%)	17.2 / 21.8

The structure of Crystal Structure of AKR1B10 Complexed with Nadp+ and Zopolrestat also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Zopolrestat (pdb code 4jii). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Zopolrestat, PDB code: 4jii:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Zopolrestat


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 AKR1B10 Complexed with Nadp+ and Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ X:F402 b:29.9 occ:1.00 F1 X:ZST402 0.0 29.9 1.0 C19 X:ZST402 1.4 39.9 1.0 F2 X:ZST402 2.2 36.5 1.0 F3 X:ZST402 2.2 42.9 1.0 C15 X:ZST402 2.4 30.9 1.0 C14 X:ZST402 2.9 26.5 1.0 CB X:GLN114 3.4 30.3 1.0 C16 X:ZST402 3.5 28.8 1.0 CE3 X:TRP112 3.5 23.9 0.9 CB X:TRP112 3.6 20.0 0.9 N X:GLN114 3.7 30.2 1.0 CD X:PRO311 4.0 27.3 1.0 CD X:PRO113 4.0 18.3 1.0 CD2 X:TRP112 4.1 25.0 0.9 CA X:GLN114 4.1 27.4 1.0 CG X:TRP112 4.1 24.5 0.9 C13 X:ZST402 4.2 32.0 1.0 CG X:PRO113 4.3 17.9 1.0 N X:PRO113 4.4 19.9 1.0 CG X:GLN114 4.5 36.2 1.0 CZ3 X:TRP112 4.5 19.9 0.9 CG X:PRO311 4.6 27.7 1.0 O X:GLN114 4.6 29.5 1.0 CA X:TRP112 4.6 21.1 0.9 C12 X:ZST402 4.6 32.8 1.0 O X:ASP309 4.6 34.1 1.0 C X:TRP112 4.6 21.3 0.9 O X:HOH663 4.7 45.3 1.0 OG X:SER304 4.8 48.9 1.0 C X:GLN114 4.9 28.2 1.0 C11 X:ZST402 4.9 32.2 1.0 C X:PRO113 4.9 29.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Zopolrestat


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 AKR1B10 Complexed with Nadp+ and Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ X:F402 b:36.5 occ:1.00 F2 X:ZST402 0.0 36.5 1.0 C19 X:ZST402 1.4 39.9 1.0 F1 X:ZST402 2.2 29.9 1.0 F3 X:ZST402 2.2 42.9 1.0 C15 X:ZST402 2.4 30.9 1.0 C16 X:ZST402 2.7 28.8 1.0 OG X:SER304 3.1 48.9 1.0 CD1 X:TYR310 3.5 37.5 1.0 C14 X:ZST402 3.6 26.5 1.0 CD X:PRO311 3.7 27.3 1.0 CE1 X:TYR310 3.8 34.3 1.0 CE3 X:TRP112 4.0 23.9 0.9 C12 X:ZST402 4.1 32.8 1.0 CB X:SER304 4.2 49.4 1.0 CG X:PRO311 4.3 27.7 1.0 CZ3 X:TRP112 4.3 19.9 0.9 O X:HOH663 4.5 45.3 1.0 CG X:TYR310 4.6 34.8 1.0 CA X:TYR310 4.7 32.0 1.0 CB X:GLN114 4.8 30.3 1.0 C13 X:ZST402 4.8 32.0 1.0 CD2 X:TRP112 4.9 25.0 0.9 C11 X:ZST402 4.9 32.2 1.0 N X:PRO311 4.9 30.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Zopolrestat


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 AKR1B10 Complexed with Nadp+ and Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ X:F402 b:42.9 occ:1.00 F3 X:ZST402 0.0 42.9 1.0 C19 X:ZST402 1.3 39.9 1.0 F2 X:ZST402 2.2 36.5 1.0 F1 X:ZST402 2.2 29.9 1.0 C15 X:ZST402 2.4 30.9 1.0 C14 X:ZST402 3.1 26.5 1.0 OG X:SER304 3.1 48.9 1.0 CB X:GLN114 3.4 30.3 1.0 C16 X:ZST402 3.4 28.8 1.0 CB X:SER304 3.4 49.4 1.0 O X:HOH663 3.6 45.3 1.0 CG X:GLN114 3.7 36.2 1.0 CZ X:PHE116 3.9 31.6 1.0 CE1 X:PHE116 4.0 31.0 1.0 C13 X:ZST402 4.4 32.0 1.0 CD1 X:TYR310 4.6 37.5 1.0 C12 X:ZST402 4.6 32.8 1.0 CA X:GLN114 4.7 27.4 1.0 O X:SER304 4.9 42.0 1.0 CD2 X:LEU302 4.9 42.3 1.0 CA X:SER304 4.9 54.5 1.0 CD1 X:LEU307 4.9 38.4 1.0 O X:GLN114 4.9 29.5 1.0 N X:GLN114 4.9 30.2 1.0

L.Zhang, H.Zhang, Y.Zhao, Z.Li, S.Chen, J.Zhai, Y.Chen, W.Xie, Z.Wang, Q.Li, X.Zheng, X.Hu. Inhibitor Selectivity Between Aldo-Keto Reductase Superfamily Members AKR1B10 and AKR1B1: Role of TRP112 (TRP111). Febs Lett. V. 587 3681 2013.
ISSN: ISSN 0014-5793
PubMed: 24100137
DOI: 10.1016/J.FEBSLET.2013.09.031