Atomistry » Fluorine » PDB 7wh5-7x5u » 7x3m
Atomistry »
  Fluorine »
    PDB 7wh5-7x5u »
      7x3m »

Fluorine in PDB 7x3m: Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045

Enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045

All present enzymatic activity of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045:
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 S07045, PDB code: 7x3m 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) 31.70 / 2.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.066, 105.335, 75.436, 90, 102.36, 90
R / Rfree (%) 19 / 23

Other elements in 7x3m:

The structure of Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045 (pdb code 7x3m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045, PDB code: 7x3m:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7x3m

Go back to Fluorine Binding Sites List in 7x3m
Fluorine binding site 1 out of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:47.7
occ:1.00
 F1 A:8IH402 0.0 47.7 1.0
C13 A:8IH402 1.3 50.9 1.0
F2 A:8IH402 2.1 48.9 1.0
F3 A:8IH402 2.1 51.2 1.0
C12 A:8IH402 2.4 56.8 1.0
C6 A:8IH402 2.8 58.0 1.0
C7 A:8IH402 2.9 57.4 1.0
C1 A:8IH402 3.1 57.4 1.0
C5 A:8IH402 3.4 61.9 1.0
CE2 A:PHE311 3.5 62.9 1.0
C11 A:8IH402 3.5 61.0 1.0
CD2 A:PHE311 3.8 61.9 1.0
C2 A:8IH402 3.9 62.4 1.0
C4 A:8IH402 4.1 62.1 1.0
C8 A:8IH402 4.2 58.4 1.0
C3 A:8IH402 4.3 62.2 1.0
CE A:MET120 4.4 38.0 1.0
OG A:SER118 4.5 30.6 1.0
CB A:SER118 4.6 28.5 1.0
O A:HOH520 4.6 36.7 1.0
C10 A:8IH402 4.7 65.9 1.0
CZ A:PHE311 4.7 62.0 1.0
CH2 A:TRP86 4.8 22.6 1.0
ND2 A:ASN167 5.0 21.1 1.0
C9 A:8IH402 5.0 63.4 1.0
CL2 A:8IH402 5.0 67.4 1.0

Fluorine binding site 2 out of 6 in 7x3m

Go back to Fluorine Binding Sites List in 7x3m
Fluorine binding site 2 out of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:48.9
occ:1.00
 F2 A:8IH402 0.0 48.9 1.0
C13 A:8IH402 1.3 50.9 1.0
F1 A:8IH402 2.1 47.7 1.0
F3 A:8IH402 2.1 51.2 1.0
C12 A:8IH402 2.4 56.8 1.0
C11 A:8IH402 2.7 61.0 1.0
CZ3 A:TRP86 3.2 23.8 1.0
CH2 A:TRP86 3.2 22.6 1.0
C7 A:8IH402 3.6 57.4 1.0
C10 A:8IH402 4.1 65.9 1.0
CD2 A:HIS117 4.2 24.7 1.0
CB A:SER118 4.2 28.5 1.0
C6 A:8IH402 4.3 58.0 1.0
NE2 A:HIS117 4.3 25.5 1.0
CE3 A:TRP86 4.5 27.7 1.0
CZ2 A:TRP86 4.5 23.6 1.0
C1 A:8IH402 4.6 57.4 1.0
CE2 A:PHE311 4.7 62.9 1.0
OG A:SER118 4.7 30.6 1.0
CD2 A:LEU54 4.7 32.3 1.0
C8 A:8IH402 4.7 58.4 1.0
CG A:HIS117 4.9 26.1 1.0
C9 A:8IH402 4.9 63.4 1.0

Fluorine binding site 3 out of 6 in 7x3m

Go back to Fluorine Binding Sites List in 7x3m
Fluorine binding site 3 out of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:51.2
occ:1.00
 F3 A:8IH402 0.0 51.2 1.0
C13 A:8IH402 1.3 50.9 1.0
F2 A:8IH402 2.1 48.9 1.0
F1 A:8IH402 2.1 47.7 1.0
C12 A:8IH402 2.4 56.8 1.0
C1 A:8IH402 3.1 57.4 1.0
ND2 A:ASN167 3.1 21.1 1.0
C7 A:8IH402 3.2 57.4 1.0
C11 A:8IH402 3.3 61.0 1.0
C6 A:8IH402 3.4 58.0 1.0
CB A:SER118 3.4 28.5 1.0
O7N A:NAP401 3.9 27.1 1.0
OG A:SER118 3.9 30.6 1.0
CG A:ASN167 4.0 20.5 1.0
O A:HIS117 4.1 23.8 1.0
C2 A:8IH402 4.1 62.4 1.0
CD2 A:HIS117 4.1 24.7 1.0
C8 A:8IH402 4.4 58.4 1.0
C10 A:8IH402 4.5 65.9 1.0
CA A:SER118 4.5 28.3 1.0
C5 A:8IH402 4.6 61.9 1.0
NE2 A:HIS117 4.6 25.5 1.0
CB A:ASN167 4.7 14.6 1.0
CL2 A:8IH402 4.7 67.4 1.0
OD1 A:ASN167 4.7 26.8 1.0
C A:HIS117 4.8 25.7 1.0
CZ3 A:TRP86 4.8 23.8 1.0
C9 A:8IH402 5.0 63.4 1.0

Fluorine binding site 4 out of 6 in 7x3m

Go back to Fluorine Binding Sites List in 7x3m
Fluorine binding site 4 out of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:69.5
occ:1.00
 F1 B:8IH402 0.0 69.5 1.0
C13 B:8IH402 1.3 69.8 1.0
F2 B:8IH402 2.1 70.3 1.0
F3 B:8IH402 2.1 69.3 1.0
C12 B:8IH402 2.4 70.8 1.0
C6 B:8IH402 2.7 67.8 1.0
C7 B:8IH402 2.9 68.8 1.0
C1 B:8IH402 3.1 66.5 1.0
C5 B:8IH402 3.2 70.1 1.0
C11 B:8IH402 3.6 73.0 1.0
C2 B:8IH402 3.8 66.7 1.0
CE2 B:PHE311 3.9 65.9 1.0
C4 B:8IH402 4.0 70.8 1.0
O B:HOH569 4.0 41.5 1.0
CE B:MET120 4.0 31.7 1.0
CD2 B:PHE311 4.2 61.7 1.0
C8 B:8IH402 4.2 68.3 1.0
C3 B:8IH402 4.2 69.5 1.0
OG B:SER118 4.4 33.5 1.0
CB B:SER118 4.4 30.1 1.0
ND2 B:ASN167 4.5 32.3 1.0
C10 B:8IH402 4.8 73.4 1.0
CZ B:PHE311 4.8 69.5 1.0
CH2 B:TRP86 5.0 22.1 1.0

Fluorine binding site 5 out of 6 in 7x3m

Go back to Fluorine Binding Sites List in 7x3m
Fluorine binding site 5 out of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:70.3
occ:1.00
 F2 B:8IH402 0.0 70.3 1.0
C13 B:8IH402 1.3 69.8 1.0
F1 B:8IH402 2.1 69.5 1.0
F3 B:8IH402 2.1 69.3 1.0
C12 B:8IH402 2.4 70.8 1.0
C11 B:8IH402 2.7 73.0 1.0
CZ3 B:TRP86 3.2 22.8 1.0
CH2 B:TRP86 3.3 22.1 1.0
C7 B:8IH402 3.6 68.8 1.0
O B:HOH569 3.9 41.5 1.0
C10 B:8IH402 4.1 73.4 1.0
C6 B:8IH402 4.2 67.8 1.0
CB B:SER118 4.4 30.1 1.0
CE3 B:TRP86 4.5 21.9 1.0
CD2 B:LEU54 4.5 13.4 1.0
CD2 B:HIS117 4.5 36.1 1.0
CZ2 B:TRP86 4.6 21.3 1.0
NE2 B:HIS117 4.7 36.3 1.0
C8 B:8IH402 4.7 68.3 1.0
C1 B:8IH402 4.7 66.5 1.0
CE2 B:PHE311 4.8 65.9 1.0
OG B:SER118 4.9 33.5 1.0
C9 B:8IH402 4.9 69.7 1.0
C5 B:8IH402 4.9 70.1 1.0
ND2 B:ASN167 5.0 32.3 1.0

Fluorine binding site 6 out of 6 in 7x3m

Go back to Fluorine Binding Sites List in 7x3m
Fluorine binding site 6 out of 6 in the Crystal Structure of Aldo-Keto Reductase 1C3 Complexed with Compound S07045


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 S07045 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:69.3
occ:1.00
 F3 B:8IH402 0.0 69.3 1.0
C13 B:8IH402 1.3 69.8 1.0
F2 B:8IH402 2.1 70.3 1.0
F1 B:8IH402 2.1 69.5 1.0
C12 B:8IH402 2.4 70.8 1.0
ND2 B:ASN167 2.9 32.3 1.0
C11 B:8IH402 3.2 73.0 1.0
C7 B:8IH402 3.3 68.8 1.0
CB B:SER118 3.3 30.1 1.0
C1 B:8IH402 3.5 66.5 1.0
C6 B:8IH402 3.6 67.8 1.0
O7N B:NAP401 3.8 24.3 1.0
OG B:SER118 3.9 33.5 1.0
O B:HIS117 3.9 14.0 1.0
CD2 B:HIS117 3.9 36.1 1.0
CG B:ASN167 4.1 24.7 1.0
CA B:SER118 4.4 23.9 1.0
C10 B:8IH402 4.4 73.4 1.0
NE2 B:HIS117 4.5 36.3 1.0
C2 B:8IH402 4.5 66.7 1.0
C8 B:8IH402 4.5 68.3 1.0
C B:HIS117 4.5 21.1 1.0
CZ3 B:TRP86 4.5 22.8 1.0
C5 B:8IH402 4.7 70.1 1.0
CG B:HIS117 4.8 33.3 1.0
OD1 B:ASN167 4.8 20.9 1.0
N B:SER118 4.8 18.7 1.0
CE B:MET120 4.8 31.7 1.0
CB B:ASN167 4.9 19.4 1.0
C7N B:NAP401 5.0 23.0 1.0
C9 B:8IH402 5.0 69.7 1.0
O B:HOH569 5.0 41.5 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 S07045 To Be Published.
Page generated: Wed Jul 16 01:45:30 2025

Last articles

Mg in 4G8J
Mg in 4G7Z
Mg in 4G87
Mg in 4G7Y
Mg in 4G7H
Mg in 4G73
Mg in 4G74
Mg in 4G7F
Mg in 4G6G
Mg in 4G7E
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy