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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: Fri Aug 2 15:20:44 2024

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