Fluorine in PDB 7x3l: Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044

Enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044

All present enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044:
1.1.1.188; 1.1.1.210; 1.1.1.357; 1.1.1.53; 1.1.1.62;

Protein crystallography data

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044, PDB code: 7x3l was solved by J.Jiang, Y.Liu, S.He, Y.Chen, X.Chu, Y.Liu, Q.Guo, L.Zhao, F.Feng, W.Liu, X.Zhang, P.Fang, H.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.03 / 1.86
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 48.75, 49.495, 83.46, 74.98, 74.06, 61.45
R / Rfree (%) 16.9 / 21.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044 (pdb code 7x3l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044, PDB code: 7x3l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7x3l

Go back to Fluorine Binding Sites List in 7x3l
Fluorine binding site 1 out of 8 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044


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 Aldo-Keto Reductase 1C3 Complexed with Compound S07044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:24.8
occ:0.89
 F1 A:8FO402 0.0 24.8 0.9
C4 A:8FO402 1.4 20.0 0.9
C5 A:8FO402 2.3 16.4 0.9
C3 A:8FO402 2.3 17.7 0.9
C7 A:8FO402 2.8 19.2 0.9
CG A:ASN167 3.1 15.8 1.0
OD1 A:ASN167 3.2 17.3 1.0
CB A:ASN167 3.2 12.6 1.0
C2 A:8FO402 3.6 21.2 0.9
C6 A:8FO402 3.6 18.4 0.9
CE A:MET120 3.7 20.5 1.0
CG A:PRO318 3.8 19.2 1.0
ND2 A:ASN167 3.9 12.3 1.0
C1 A:8FO402 4.1 22.1 0.9
CD A:PRO318 4.2 21.5 1.0
OH A:TYR216 4.4 13.4 1.0
CA A:ASN167 4.5 10.9 1.0
F2 A:8FO402 4.5 24.9 0.9
O A:ASN167 4.5 16.0 1.0
O A:HOH557 4.5 14.5 1.0
O A:HOH525 4.6 18.5 1.0
F3 A:8FO402 4.6 21.2 0.9
OH A:TYR319 4.7 18.6 0.9
C8 A:8FO402 4.9 18.2 0.9
OG A:SER118 4.9 20.8 1.0
CZ A:TYR319 4.9 16.1 0.9

Fluorine binding site 2 out of 8 in 7x3l

Go back to Fluorine Binding Sites List in 7x3l
Fluorine binding site 2 out of 8 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044


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 Aldo-Keto Reductase 1C3 Complexed with Compound S07044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:24.9
occ:0.89
 F2 A:8FO402 0.0 24.9 0.9
C14 A:8FO402 1.3 22.4 0.9
F4 A:8FO402 2.1 27.0 0.9
F3 A:8FO402 2.1 21.2 0.9
C13 A:8FO402 2.4 19.1 0.9
C5 A:8FO402 3.1 16.4 0.9
C8 A:8FO402 3.2 18.2 0.9
C12 A:8FO402 3.2 18.4 0.9
ND2 A:ASN167 3.4 12.3 1.0
C6 A:8FO402 3.4 18.4 0.9
O7N A:NAP401 3.5 18.7 1.0
CB A:SER118 3.5 20.4 1.0
CD2 A:HIS117 3.7 18.1 1.0
O A:HIS117 4.0 16.6 1.0
C4 A:8FO402 4.1 20.0 0.9
NE2 A:HIS117 4.1 14.8 1.0
OG A:SER118 4.2 20.8 1.0
CG A:ASN167 4.3 15.8 1.0
CZ3 A:TRP86 4.4 21.3 1.0
C9 A:8FO402 4.4 21.6 0.9
F1 A:8FO402 4.5 24.8 0.9
C11 A:8FO402 4.5 26.7 0.9
C A:HIS117 4.6 15.2 1.0
CG A:HIS117 4.6 14.8 1.0
CA A:SER118 4.6 16.6 1.0
C1 A:8FO402 4.7 22.1 0.9
C7N A:NAP401 4.7 19.1 1.0
CH2 A:TRP86 4.7 19.0 1.0
OD1 A:ASN167 4.9 17.3 1.0
N A:SER118 4.9 13.2 1.0
O A:HOH535 4.9 22.8 1.0
C10 A:8FO402 5.0 23.8 0.9

Fluorine binding site 3 out of 8 in 7x3l

Go back to Fluorine Binding Sites List in 7x3l
Fluorine binding site 3 out of 8 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044


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 Aldo-Keto Reductase 1C3 Complexed with Compound S07044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:21.2
occ:0.89
 F3 A:8FO402 0.0 21.2 0.9
C14 A:8FO402 1.3 22.4 0.9
F4 A:8FO402 2.1 27.0 0.9
F2 A:8FO402 2.1 24.9 0.9
C13 A:8FO402 2.4 19.1 0.9
C6 A:8FO402 2.9 18.4 0.9
C8 A:8FO402 2.9 18.2 0.9
C5 A:8FO402 3.1 16.4 0.9
C12 A:8FO402 3.5 18.4 0.9
C1 A:8FO402 3.6 22.1 0.9
O A:HOH803 3.9 43.9 1.0
C4 A:8FO402 3.9 20.0 0.9
O A:HOH795 4.0 35.4 1.0
CE A:MET120 4.1 20.5 1.0
CE1 A:PHE311 4.2 31.8 0.8
C9 A:8FO402 4.3 21.6 0.9
C2 A:8FO402 4.3 21.2 0.9
C3 A:8FO402 4.4 17.7 0.9
O A:HOH535 4.4 22.8 1.0
CH2 A:TRP86 4.5 19.0 1.0
CB A:SER118 4.5 20.4 1.0
OG A:SER118 4.5 20.8 1.0
F1 A:8FO402 4.6 24.8 0.9
CZ A:PHE311 4.6 29.0 0.8
C11 A:8FO402 4.7 26.7 0.9
CD1 A:PHE311 4.8 26.4 0.8
CZ3 A:TRP86 4.8 21.3 1.0
C10 A:8FO402 5.0 23.8 0.9

Fluorine binding site 4 out of 8 in 7x3l

Go back to Fluorine Binding Sites List in 7x3l
Fluorine binding site 4 out of 8 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044


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 Aldo-Keto Reductase 1C3 Complexed with Compound S07044 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:27.0
occ:0.89
 F4 A:8FO402 0.0 27.0 0.9
C14 A:8FO402 1.3 22.4 0.9
F2 A:8FO402 2.1 24.9 0.9
F3 A:8FO402 2.1 21.2 0.9
C13 A:8FO402 2.3 19.1 0.9
C12 A:8FO402 2.7 18.4 0.9
CH2 A:TRP86 3.0 19.0 1.0
CZ3 A:TRP86 3.0 21.3 1.0
C8 A:8FO402 3.6 18.2 0.9
O A:HOH803 3.8 43.9 1.0
CD2 A:LEU54 4.0 22.4 1.0
C11 A:8FO402 4.0 26.7 0.9
CD2 A:HIS117 4.2 18.1 1.0
NE2 A:HIS117 4.2 14.8 1.0
C6 A:8FO402 4.3 18.4 0.9
CZ2 A:TRP86 4.3 18.3 1.0
CE3 A:TRP86 4.4 13.3 1.0
C5 A:8FO402 4.6 16.4 0.9
O A:HOH535 4.6 22.8 1.0
CB A:SER118 4.6 20.4 1.0
CE1 A:HIS117 4.7 15.9 1.0
O A:HOH795 4.7 35.4 1.0
CG A:HIS117 4.7 14.8 1.0
C9 A:8FO402 4.7 21.6 0.9
O7N A:NAP401 4.8 18.7 1.0
C10 A:8FO402 4.9 23.8 0.9
C15 A:8FO402 4.9 32.3 0.9

Fluorine binding site 5 out of 8 in 7x3l

Go back to Fluorine Binding Sites List in 7x3l
Fluorine binding site 5 out of 8 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:28.8
occ:0.89
 F1 B:8FO402 0.0 28.8 0.9
C4 B:8FO402 1.4 22.1 0.9
C5 B:8FO402 2.3 23.8 0.9
C3 B:8FO402 2.3 18.3 0.9
C7 B:8FO402 2.8 20.4 0.9
CG B:ASN167 3.2 16.9 1.0
CB B:ASN167 3.2 15.7 1.0
OD1 B:ASN167 3.3 16.6 1.0
C2 B:8FO402 3.6 24.3 0.9
C6 B:8FO402 3.6 20.9 0.9
CE B:MET120 3.7 20.1 1.0
ND2 B:ASN167 3.8 17.0 1.0
CG B:PRO318 3.8 22.6 0.9
C1 B:8FO402 4.1 27.2 0.9
CD B:PRO318 4.2 21.1 0.9
F2 B:8FO402 4.4 29.1 0.9
CA B:ASN167 4.5 16.4 1.0
F3 B:8FO402 4.5 25.9 0.9
O B:ASN167 4.5 22.6 1.0
OH B:TYR216 4.6 18.2 1.0
OG B:SER118 4.6 19.6 1.0
O B:HOH545 4.7 18.9 1.0
O B:HOH538 4.7 21.1 0.9
OH B:TYR319 4.8 22.4 0.9
C8 B:8FO402 4.9 22.0 0.9
SD B:MET120 4.9 21.5 1.0
CB B:SER118 4.9 15.2 1.0
C14 B:8FO402 4.9 28.1 0.9
C B:ASN167 5.0 17.1 1.0

Fluorine binding site 6 out of 8 in 7x3l

Go back to Fluorine Binding Sites List in 7x3l
Fluorine binding site 6 out of 8 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:29.1
occ:0.89
 F2 B:8FO402 0.0 29.1 0.9
C14 B:8FO402 1.3 28.1 0.9
F4 B:8FO402 2.1 33.0 0.9
F3 B:8FO402 2.1 25.9 0.9
C13 B:8FO402 2.4 18.3 0.9
C5 B:8FO402 3.0 23.8 0.9
C8 B:8FO402 3.2 22.0 0.9
ND2 B:ASN167 3.2 17.0 1.0
C12 B:8FO402 3.2 20.0 0.9
C6 B:8FO402 3.4 20.9 0.9
CB B:SER118 3.5 15.2 1.0
O7N B:NAP401 3.5 18.6 0.9
CD2 B:HIS117 3.6 20.9 1.0
O B:HIS117 3.9 15.6 1.0
C4 B:8FO402 4.1 22.1 0.9
NE2 B:HIS117 4.1 20.2 1.0
OG B:SER118 4.1 19.6 1.0
CG B:ASN167 4.2 16.9 1.0
F1 B:8FO402 4.4 28.8 0.9
CZ3 B:TRP86 4.4 18.7 1.0
C9 B:8FO402 4.4 27.3 0.9
C11 B:8FO402 4.5 25.4 0.9
C B:HIS117 4.5 19.5 1.0
CA B:SER118 4.6 15.5 1.0
CG B:HIS117 4.6 17.3 1.0
C7N B:NAP401 4.6 14.5 0.9
C1 B:8FO402 4.7 27.2 0.9
CH2 B:TRP86 4.8 20.8 1.0
OD1 B:ASN167 4.8 16.6 1.0
N B:SER118 4.9 14.6 1.0
O B:HOH597 4.9 19.3 1.0
CB B:ASN167 5.0 15.7 1.0
C10 B:8FO402 5.0 28.2 0.9

Fluorine binding site 7 out of 8 in 7x3l

Go back to Fluorine Binding Sites List in 7x3l
Fluorine binding site 7 out of 8 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:25.9
occ:0.89
 F3 B:8FO402 0.0 25.9 0.9
C14 B:8FO402 1.3 28.1 0.9
F4 B:8FO402 2.1 33.0 0.9
F2 B:8FO402 2.1 29.1 0.9
C13 B:8FO402 2.4 18.3 0.9
C6 B:8FO402 2.9 20.9 0.9
C8 B:8FO402 2.9 22.0 0.9
C5 B:8FO402 2.9 23.8 0.9
C12 B:8FO402 3.5 20.0 0.9
C1 B:8FO402 3.7 27.2 0.9
C4 B:8FO402 3.8 22.1 0.9
O B:HOH798 3.8 41.0 1.0
CE1 B:PHE311 3.8 39.4 0.8
O B:HOH776 4.1 47.2 1.0
CE B:MET120 4.1 20.1 1.0
C9 B:8FO402 4.3 27.3 0.9
C2 B:8FO402 4.4 24.3 0.9
O B:HOH597 4.4 19.3 1.0
CB B:SER118 4.4 15.2 1.0
CZ B:PHE311 4.4 38.6 0.8
C3 B:8FO402 4.4 18.3 0.9
F1 B:8FO402 4.5 28.8 0.9
OG B:SER118 4.5 19.6 1.0
CH2 B:TRP86 4.5 20.8 1.0
CD1 B:PHE311 4.6 37.0 0.8
O B:HOH812 4.7 44.6 1.0
C11 B:8FO402 4.7 25.4 0.9
CZ3 B:TRP86 4.8 18.7 1.0
ND2 B:ASN167 5.0 17.0 1.0
C10 B:8FO402 5.0 28.2 0.9

Fluorine binding site 8 out of 8 in 7x3l

Go back to Fluorine Binding Sites List in 7x3l
Fluorine binding site 8 out of 8 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:33.0
occ:0.89
 F4 B:8FO402 0.0 33.0 0.9
C14 B:8FO402 1.3 28.1 0.9
F2 B:8FO402 2.1 29.1 0.9
F3 B:8FO402 2.1 25.9 0.9
C13 B:8FO402 2.3 18.3 0.9
C12 B:8FO402 2.7 20.0 0.9
CZ3 B:TRP86 3.0 18.7 1.0
CH2 B:TRP86 3.1 20.8 1.0
C8 B:8FO402 3.6 22.0 0.9
CD2 B:HIS117 4.0 20.9 1.0
C11 B:8FO402 4.0 25.4 0.9
NE2 B:HIS117 4.0 20.2 1.0
CD2 B:LEU54 4.1 20.5 1.0
O B:HOH776 4.2 47.2 1.0
C6 B:8FO402 4.3 20.9 0.9
CE3 B:TRP86 4.3 16.6 1.0
CZ2 B:TRP86 4.4 21.6 1.0
O B:HOH798 4.4 41.0 1.0
C5 B:8FO402 4.5 23.8 0.9
CB B:SER118 4.6 15.2 1.0
O B:HOH597 4.6 19.3 1.0
CG B:HIS117 4.7 17.3 1.0
C9 B:8FO402 4.7 27.3 0.9
O B:HOH812 4.7 44.6 1.0
O7N B:NAP401 4.7 18.6 0.9
CE1 B:HIS117 4.7 20.1 1.0
C10 B:8FO402 4.9 28.2 0.9
C15 B:8FO402 4.9 30.1 0.9
O B:HOH814 5.0 44.0 1.0

Reference:

J.Jiang, Y.Liu, S.He, Y.Chen, X.Chu, Y.Liu, Q.Guo, L.Zhao, F.Feng, W.Liu, X.Zhang, P.Fang, H.Sun. Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07044 To Be Published.
Page generated: Fri Aug 2 15:05:28 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy