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Fluorine in PDB 8p2r: Human Aldose Reductase Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid)

Enzymatic activity of Human Aldose Reductase Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid)

All present enzymatic activity of Human Aldose Reductase Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid):
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 Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid), PDB code: 8p2r was solved by L.-S.Klee, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.63 / 1.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.335, 66.813, 49.298, 90, 92.1, 90
R / Rfree (%) 10.7 / 13.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Aldose Reductase Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid) (pdb code 8p2r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Aldose Reductase Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid), PDB code: 8p2r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8p2r

Go back to Fluorine Binding Sites List in 8p2r
Fluorine binding site 1 out of 2 in the Human Aldose Reductase Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid)


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 Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:16.9
occ:0.25
F27 A:4G7403 0.0 16.9 0.2
F27 A:4G7403 0.2 12.7 0.8
C26 A:4G7403 1.3 11.3 0.8
C26 A:4G7403 1.4 16.4 0.2
C24 A:4G7403 2.2 12.3 0.8
C24 A:4G7403 2.3 16.7 0.2
C28 A:4G7403 2.3 16.0 0.2
C28 A:4G7403 2.4 10.0 0.8
HD1 A:TYR48 2.8 7.9 1.0
HG13 A:VAL47 2.9 8.2 1.0
HA A:TYR48 3.1 7.5 1.0
HE1 A:TRP20 3.2 8.7 1.0
O A:VAL47 3.2 6.8 1.0
HG22 A:VAL47 3.4 8.7 1.0
O A:HOH895 3.4 14.9 1.0
HD1 A:TRP20 3.4 7.8 1.0
O A:HOH720 3.5 17.5 1.0
C22 A:4G7403 3.5 12.5 0.8
NE1 A:TRP20 3.5 7.2 1.0
C30 A:4G7403 3.6 9.6 0.8
C30 A:4G7403 3.6 15.7 0.2
C22 A:4G7403 3.6 16.7 0.2
CD1 A:TYR48 3.6 6.6 1.0
CD1 A:TRP20 3.7 6.5 1.0
O A:HOH568 3.7 10.1 1.0
C A:VAL47 3.8 6.0 1.0
CG1 A:VAL47 3.9 6.8 1.0
HE1 A:TYR48 4.0 7.2 1.0
CA A:TYR48 4.0 6.2 1.0
C21 A:4G7403 4.1 12.0 0.8
N A:TYR48 4.1 5.7 1.0
C21 A:4G7403 4.1 16.6 0.2
CG2 A:VAL47 4.2 7.2 1.0
CE1 A:TYR48 4.2 6.0 1.0
HG11 A:VAL47 4.2 8.2 1.0
HG12 A:VAL47 4.4 8.2 1.0
HG21 A:VAL47 4.5 8.7 1.0
CB A:VAL47 4.5 6.8 1.0
CE2 A:TRP20 4.6 7.0 1.0
O A:HOH669 4.6 10.0 1.0
CG A:TYR48 4.6 6.1 1.0
CA A:VAL47 4.7 6.2 1.0
H A:TYR48 4.8 6.8 1.0
O31 A:4G7403 4.8 14.6 0.2
O31 A:4G7403 4.8 8.9 0.8
CG A:TRP20 4.8 6.4 1.0
CB A:TYR48 4.8 6.4 1.0
O A:HOH935 4.9 14.2 1.0
C A:TYR48 4.9 6.3 1.0
HG23 A:VAL47 5.0 8.7 1.0

Fluorine binding site 2 out of 2 in 8p2r

Go back to Fluorine Binding Sites List in 8p2r
Fluorine binding site 2 out of 2 in the Human Aldose Reductase Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid)


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 Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:12.7
occ:0.76
F27 A:4G7403 0.0 12.7 0.8
F27 A:4G7403 0.2 16.9 0.2
C26 A:4G7403 1.4 11.3 0.8
C26 A:4G7403 1.4 16.4 0.2
C28 A:4G7403 2.3 16.0 0.2
C28 A:4G7403 2.3 10.0 0.8
C24 A:4G7403 2.3 12.3 0.8
C24 A:4G7403 2.4 16.7 0.2
HD1 A:TYR48 2.6 7.9 1.0
HG13 A:VAL47 2.8 8.2 1.0
HA A:TYR48 3.0 7.5 1.0
O A:VAL47 3.2 6.8 1.0
HE1 A:TRP20 3.2 8.7 1.0
HD1 A:TRP20 3.3 7.8 1.0
HG22 A:VAL47 3.4 8.7 1.0
CD1 A:TYR48 3.5 6.6 1.0
NE1 A:TRP20 3.5 7.2 1.0
O A:HOH895 3.5 14.9 1.0
O A:HOH720 3.6 17.5 1.0
C30 A:4G7403 3.6 9.6 0.8
C30 A:4G7403 3.6 15.7 0.2
CD1 A:TRP20 3.6 6.5 1.0
C22 A:4G7403 3.6 12.5 0.8
C22 A:4G7403 3.7 16.7 0.2
C A:VAL47 3.7 6.0 1.0
CG1 A:VAL47 3.8 6.8 1.0
HE1 A:TYR48 3.8 7.2 1.0
O A:HOH568 3.8 10.1 1.0
CA A:TYR48 3.9 6.2 1.0
N A:TYR48 4.0 5.7 1.0
CE1 A:TYR48 4.1 6.0 1.0
C21 A:4G7403 4.1 12.0 0.8
C21 A:4G7403 4.2 16.6 0.2
HG11 A:VAL47 4.2 8.2 1.0
CG2 A:VAL47 4.2 7.2 1.0
HG12 A:VAL47 4.3 8.2 1.0
CB A:VAL47 4.4 6.8 1.0
HG21 A:VAL47 4.4 8.7 1.0
CG A:TYR48 4.5 6.1 1.0
CE2 A:TRP20 4.6 7.0 1.0
O A:HOH669 4.6 10.0 1.0
H A:TYR48 4.6 6.8 1.0
CA A:VAL47 4.7 6.2 1.0
CB A:TYR48 4.7 6.4 1.0
CG A:TRP20 4.7 6.4 1.0
O31 A:4G7403 4.7 14.6 0.2
O31 A:4G7403 4.7 8.9 0.8
C A:TYR48 4.9 6.3 1.0
HB3 A:TYR48 4.9 7.7 1.0
C32 A:4G7403 5.0 13.2 0.2
HG23 A:VAL47 5.0 8.7 1.0

Reference:

L.-S.Klee, A.Heine, G.Klebe, F.Scheer. Human Aldose Reductase Mutant A299G/L300A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid) To Be Published.
Page generated: Wed Jul 16 06:18:30 2025

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