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Fluorine in PDB 8bjl: Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172)

Enzymatic activity of Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172)

All present enzymatic activity of Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172):
1.1.1.21; 1.1.1.300; 1.1.1.372; 1.1.1.54;

Protein crystallography data

The structure of Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172), PDB code: 8bjl was solved by L.-S.Hubert, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.09 / 0.97
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.073, 66.28, 49.342, 90, 92.66, 90
R / Rfree (%) 11.7 / 12.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172) (pdb code 8bjl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172), PDB code: 8bjl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8bjl

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Fluorine binding site 1 out of 3 in the Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:11.7
occ:0.64
F A:QXO402 0.0 11.7 0.6
C7 A:QXO402 1.4 11.3 0.6
H A:LEU300 2.3 15.4 1.0
C8 A:QXO402 2.4 11.5 0.6
C6 A:QXO402 2.4 10.5 0.6
HB3 A:CYS298 2.7 12.2 1.0
HA A:CYS298 2.8 11.7 1.0
N A:LEU300 3.1 12.8 1.0
HA A:LEU300 3.2 16.1 1.0
C2 A:QXO402 3.2 11.3 0.4
CA A:CYS298 3.3 9.7 1.0
CB A:CYS298 3.4 10.1 1.0
H A:ALA299 3.4 13.6 1.0
C3 A:QXO402 3.4 11.7 0.4
HZ2 A:TRP111 3.5 11.9 1.0
C A:CYS298 3.5 10.1 1.0
N A:ALA299 3.5 11.3 1.0
HH2 A:TRP111 3.6 11.8 1.0
C9 A:QXO402 3.6 11.7 0.6
C5 A:QXO402 3.6 10.7 0.6
CA A:LEU300 3.6 13.4 1.0
HB2 A:LEU300 3.7 16.3 1.0
O A:QXO403 3.7 23.0 0.8
HD12 A:LEU300 3.7 17.8 1.0
CZ2 A:TRP111 3.9 9.9 1.0
HD13 A:LEU300 3.9 17.8 1.0
CH2 A:TRP111 4.0 9.9 1.0
HH2 A:TRP219 4.0 15.6 1.0
SG A:CYS298 4.0 10.3 1.0
O A:HOH545 4.0 16.0 1.0
HZ2 A:TRP219 4.1 14.6 1.0
C4 A:QXO402 4.1 11.3 0.6
CB A:LEU300 4.1 13.5 1.0
C A:ALA299 4.2 12.9 1.0
O A:CYS298 4.2 10.8 1.0
HB2 A:CYS298 4.2 12.2 1.0
CD1 A:LEU300 4.3 14.8 1.0
CH2 A:TRP219 4.4 13.0 1.0
CA A:ALA299 4.4 12.5 1.0
CZ2 A:TRP219 4.4 12.1 1.0
N A:QXO402 4.6 10.8 0.4
C A:QXO403 4.6 25.1 0.8
N A:CYS298 4.7 9.6 1.0
H A:LEU301 4.8 17.6 1.0
CG A:LEU300 4.9 13.8 1.0
N A:QXO402 4.9 10.3 0.6
C4 A:QXO402 4.9 11.9 0.4
O A:VAL297 4.9 10.9 1.0
HA A:ALA299 4.9 15.0 1.0
HB3 A:LEU300 5.0 16.3 1.0
C A:LEU300 5.0 14.2 1.0
CE2 A:TRP111 5.0 9.2 1.0

Fluorine binding site 2 out of 3 in 8bjl

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Fluorine binding site 2 out of 3 in the Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:12.0
occ:0.36
F A:QXO402 0.0 12.0 0.4
C7 A:QXO402 1.4 11.8 0.4
C6 A:QXO402 2.3 11.4 0.4
C8 A:QXO402 2.4 12.0 0.4
HG13 A:VAL47 2.7 10.1 1.0
HD1 A:TYR48 2.8 8.8 1.0
O A:VAL47 3.0 8.1 1.0
C2 A:QXO402 3.1 11.3 0.6
HG22 A:VAL47 3.1 10.5 1.0
HA A:TYR48 3.2 8.8 1.0
HE1 A:TRP20 3.3 10.3 1.0
O A:HOH854 3.4 15.7 1.0
O A:HOH671 3.4 24.3 1.0
HD1 A:TRP20 3.5 9.6 1.0
C5 A:QXO402 3.6 11.3 0.4
C9 A:QXO402 3.6 12.1 0.4
CG1 A:VAL47 3.6 8.4 1.0
C A:VAL47 3.6 7.4 1.0
CD1 A:TYR48 3.7 7.3 1.0
NE1 A:TRP20 3.7 8.6 1.0
C3 A:QXO402 3.7 11.8 0.6
O A:HOH526 3.8 13.1 1.0
CD1 A:TRP20 3.9 8.0 1.0
CG2 A:VAL47 3.9 8.8 1.0
HE1 A:TYR48 4.0 8.6 1.0
CA A:TYR48 4.0 7.3 1.0
HG11 A:VAL47 4.0 10.1 1.0
N A:TYR48 4.1 7.0 1.0
C4 A:QXO402 4.1 11.9 0.4
HG12 A:VAL47 4.1 10.1 1.0
HG21 A:VAL47 4.2 10.5 1.0
CB A:VAL47 4.2 7.8 1.0
N A:QXO402 4.2 10.3 0.6
CE1 A:TYR48 4.3 7.2 1.0
CA A:VAL47 4.5 7.5 1.0
O A:HOH703 4.6 12.6 1.0
C1 A:QXO402 4.7 9.1 0.6
HG23 A:VAL47 4.7 10.5 1.0
H A:TYR48 4.7 8.4 1.0
CG A:TYR48 4.7 7.0 1.0
CE2 A:TRP20 4.8 8.7 1.0
O A:HOH853 4.8 27.8 1.0
N A:QXO402 4.9 10.8 0.4
CB A:TYR48 4.9 7.4 1.0
HA A:VAL47 5.0 9.0 1.0
C A:TYR48 5.0 7.5 1.0

Fluorine binding site 3 out of 3 in 8bjl

Go back to Fluorine Binding Sites List in 8bjl
Fluorine binding site 3 out of 3 in the Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol- Acetic-Acid Structure (SCHL44172) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:34.1
occ:0.85
F A:QXO403 0.0 34.1 0.8
C7 A:QXO403 1.4 33.5 0.8
C6 A:QXO403 2.3 32.7 0.8
C8 A:QXO403 2.3 33.5 0.8
O A:HOH889 2.6 45.2 1.0
HZ3 A:TRP219 3.4 16.7 1.0
C5 A:QXO403 3.6 31.7 0.8
C9 A:QXO403 3.6 33.0 0.8
C9 A:QXO402 3.6 11.7 0.6
C4 A:QXO403 4.1 32.2 0.8
CZ3 A:TRP219 4.1 13.9 1.0
C4 A:QXO402 4.2 11.3 0.6
C3 A:QXO402 4.3 11.8 0.6
C9 A:QXO402 4.3 12.1 0.4
HE3 A:TRP219 4.4 16.3 1.0
C8 A:QXO402 4.6 11.5 0.6
CE3 A:TRP219 4.7 13.6 1.0
O1 A:QXO403 4.8 25.0 0.8
C4 A:QXO402 4.9 11.9 0.4
N A:QXO403 4.9 30.1 0.8
HE2 A:PHE122 5.0 15.2 1.0

Reference:

L.-S.Hubert, A.Heine, G.Klebe, S.Reul, M.Schlitzer. Human Aldose Reductase in Complex with A Ligand with A Fluoro-Indol-Acetic-Acid Structure (SCHL44172) To Be Published.
Page generated: Wed Jul 16 02:54:45 2025

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