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

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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

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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

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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

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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

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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

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