Atomistry » Fluorine » PDB 4hxn-4ijh » 4i5x
Atomistry »
  Fluorine »
    PDB 4hxn-4ijh »
      4i5x »

Fluorine in PDB 4i5x: Crystal Structure of AKR1B10 Complexed with Nadp+ and Flufenamic Acid

Protein crystallography data

The structure of Crystal Structure of AKR1B10 Complexed with Nadp+ and Flufenamic Acid, PDB code: 4i5x was solved by L.Zhang, X.Zheng, S.Chen, J.Zhai, H.Zhang, Y.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.61 / 2.10
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 89.402, 89.402, 77.874, 90.00, 90.00, 120.00
R / Rfree (%) 19.6 / 25.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Flufenamic Acid (pdb code 4i5x). 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 Flufenamic Acid, PDB code: 4i5x:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4i5x

Go back to Fluorine Binding Sites List in 4i5x
Fluorine binding site 1 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Flufenamic Acid


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 Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:54.6
occ:1.00
F1 A:FLF401 0.0 54.6 1.0
C7' A:FLF401 1.3 57.7 1.0
F3 A:FLF401 2.1 54.0 1.0
F2 A:FLF401 2.2 51.5 1.0
C3' A:FLF401 2.4 49.6 1.0
C4' A:FLF401 2.8 43.3 1.0
CD A:LYS22 3.1 50.6 1.0
CB A:LYS22 3.3 47.4 1.0
O A:HOH658 3.4 40.6 1.0
C2' A:FLF401 3.6 50.6 1.0
CG A:LYS22 3.8 53.5 1.0
C5' A:FLF401 4.1 42.1 1.0
CE A:LYS22 4.4 45.0 1.0
CA A:LYS22 4.6 49.2 1.0
NE1 A:TRP21 4.7 42.8 1.0
NZ A:LYS22 4.7 35.6 1.0
C1' A:FLF401 4.8 46.5 1.0
N A:LYS22 4.8 46.3 1.0
C6' A:FLF401 5.0 39.9 1.0
CE2 A:TRP21 5.0 49.5 1.0

Fluorine binding site 2 out of 3 in 4i5x

Go back to Fluorine Binding Sites List in 4i5x
Fluorine binding site 2 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Flufenamic Acid


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 Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:51.5
occ:1.00
F2 A:FLF401 0.0 51.5 1.0
C7' A:FLF401 1.4 57.7 1.0
F1 A:FLF401 2.2 54.6 1.0
F3 A:FLF401 2.2 54.0 1.0
C3' A:FLF401 2.4 49.6 1.0
C2' A:FLF401 3.1 50.6 1.0
C4' A:FLF401 3.3 43.3 1.0
CZ2 A:TRP21 3.7 46.3 1.0
CG A:PRO219 3.8 27.0 1.0
NE1 A:TRP21 3.8 42.8 1.0
CE2 A:TRP21 3.9 49.5 1.0
CD A:PRO219 4.0 28.5 1.0
O A:HOH561 4.4 36.1 1.0
C1' A:FLF401 4.4 46.5 1.0
C5' A:FLF401 4.6 42.1 1.0
CH2 A:TRP21 4.6 46.4 1.0
CD1 A:TRP21 4.9 49.4 1.0
CB A:LYS22 4.9 47.4 1.0
C6' A:FLF401 5.0 39.9 1.0

Fluorine binding site 3 out of 3 in 4i5x

Go back to Fluorine Binding Sites List in 4i5x
Fluorine binding site 3 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Flufenamic Acid


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 Flufenamic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:54.0
occ:1.00
F3 A:FLF401 0.0 54.0 1.0
C7' A:FLF401 1.3 57.7 1.0
F1 A:FLF401 2.1 54.6 1.0
F2 A:FLF401 2.2 51.5 1.0
C3' A:FLF401 2.4 49.6 1.0
NE1 A:TRP21 2.8 42.8 1.0
C2' A:FLF401 2.8 50.6 1.0
CE2 A:TRP21 3.0 49.5 1.0
CZ2 A:TRP21 3.4 46.3 1.0
CD1 A:TRP21 3.4 49.4 1.0
CB A:LYS22 3.4 47.4 1.0
C4' A:FLF401 3.5 43.3 1.0
CD2 A:TRP21 3.6 51.8 1.0
N A:LYS22 3.8 46.3 1.0
CG A:TRP21 3.8 46.5 1.0
C1' A:FLF401 4.2 46.5 1.0
CA A:LYS22 4.2 49.2 1.0
CH2 A:TRP21 4.2 46.4 1.0
CE1 A:TYR49 4.3 42.7 1.0
CE3 A:TRP21 4.4 35.0 1.0
CD1 A:TYR49 4.4 37.2 1.0
CG A:LYS22 4.6 53.5 1.0
CD A:LYS22 4.6 50.6 1.0
O A:HOH561 4.6 36.1 1.0
C5' A:FLF401 4.7 42.1 1.0
CZ3 A:TRP21 4.7 37.4 1.0
O A:LYS22 4.7 49.3 1.0
C A:TRP21 4.8 46.8 1.0
O A:HOH658 4.8 40.6 1.0
C6' A:FLF401 4.9 39.9 1.0
C A:LYS22 5.0 57.5 1.0
CB A:TRP21 5.0 32.5 1.0

Reference:

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
Page generated: Sun Dec 13 12:04:13 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy