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Fluorine in PDB 6t7q: Human Aldose Reductase Mutant L301A 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 L301A 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 L301A 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 L301A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid), PDB code: 6t7q was solved by L.-S.Hubert, M.Ley, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.84 / 1.01
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.432, 67.109, 49.545, 90.00, 92.19, 90.00
R / Rfree (%) 11.8 / 13.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Aldose Reductase Mutant L301A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid) (pdb code 6t7q). 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 L301A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid), PDB code: 6t7q:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6t7q

Go back to Fluorine Binding Sites List in 6t7q
Fluorine binding site 1 out of 2 in the Human Aldose Reductase Mutant L301A 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 L301A 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:F401

b:9.9
occ:0.53
F27 A:4G7401 0.0 9.9 0.5
F27 A:4G7401 0.3 17.2 0.5
C26 A:4G7401 1.2 16.8 0.5
C26 A:4G7401 1.4 8.2 0.5
C24 A:4G7401 2.1 17.1 0.5
C28 A:4G7401 2.3 16.4 0.5
C28 A:4G7401 2.3 6.6 0.5
C24 A:4G7401 2.3 8.8 0.5
HD1 A:TYR48 2.7 6.4 1.0
HG13 A:VAL47 2.8 7.4 1.0
HA A:TYR48 3.1 6.5 1.0
O A:VAL47 3.2 6.5 1.0
HE1 A:TRP20 3.3 8.3 1.0
HG22 A:VAL47 3.3 8.3 1.0
C22 A:4G7401 3.4 17.1 0.5
HD1 A:TRP20 3.4 7.5 1.0
O A:HOH852 3.5 13.6 1.0
C30 A:4G7401 3.5 16.1 0.5
O A:HOH704 3.6 16.7 1.0
C30 A:4G7401 3.6 6.3 0.5
C22 A:4G7401 3.6 8.6 0.5
CD1 A:TYR48 3.6 5.3 1.0
NE1 A:TRP20 3.6 6.9 1.0
O A:HOH561 3.7 9.2 1.0
CD1 A:TRP20 3.7 6.3 1.0
C A:VAL47 3.7 5.7 1.0
CG1 A:VAL47 3.8 6.2 1.0
C21 A:4G7401 3.9 16.9 0.5
HE1 A:TYR48 3.9 6.5 1.0
CA A:TYR48 3.9 5.4 1.0
N A:TYR48 4.1 4.9 1.0
C21 A:4G7401 4.1 8.1 0.5
CG2 A:VAL47 4.2 7.0 1.0
HG11 A:VAL47 4.2 7.4 1.0
CE1 A:TYR48 4.2 5.4 1.0
HG12 A:VAL47 4.3 7.4 1.0
CB A:VAL47 4.4 6.0 1.0
HG21 A:VAL47 4.4 8.3 1.0
CG A:TYR48 4.6 5.3 1.0
CA A:VAL47 4.7 5.8 1.0
O A:HOH642 4.7 9.2 1.0
CE2 A:TRP20 4.7 6.8 1.0
H A:TYR48 4.7 5.9 1.0
O31 A:4G7401 4.7 15.3 0.5
O31 A:4G7401 4.8 6.1 0.5
CB A:TYR48 4.8 5.4 1.0
CG A:TRP20 4.8 5.8 1.0
O A:HOH879 4.9 12.8 1.0
C A:TYR48 4.9 5.7 1.0
HG23 A:VAL47 4.9 8.3 1.0

Fluorine binding site 2 out of 2 in 6t7q

Go back to Fluorine Binding Sites List in 6t7q
Fluorine binding site 2 out of 2 in the Human Aldose Reductase Mutant L301A 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 L301A 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:F401

b:17.2
occ:0.47
F27 A:4G7401 0.0 17.2 0.5
F27 A:4G7401 0.3 9.9 0.5
C26 A:4G7401 1.4 16.8 0.5
C26 A:4G7401 1.5 8.2 0.5
C24 A:4G7401 2.3 17.1 0.5
C28 A:4G7401 2.3 16.4 0.5
C28 A:4G7401 2.4 6.6 0.5
HD1 A:TYR48 2.4 6.4 1.0
C24 A:4G7401 2.6 8.8 0.5
HG13 A:VAL47 2.7 7.4 1.0
HA A:TYR48 2.8 6.5 1.0
O A:VAL47 3.1 6.5 1.0
HD1 A:TRP20 3.2 7.5 1.0
HE1 A:TRP20 3.3 8.3 1.0
CD1 A:TYR48 3.3 5.3 1.0
HG22 A:VAL47 3.4 8.3 1.0
CD1 A:TRP20 3.6 6.3 1.0
NE1 A:TRP20 3.6 6.9 1.0
C30 A:4G7401 3.6 16.1 0.5
C22 A:4G7401 3.6 17.1 0.5
C A:VAL47 3.6 5.7 1.0
CG1 A:VAL47 3.7 6.2 1.0
C30 A:4G7401 3.7 6.3 0.5
HE1 A:TYR48 3.7 6.5 1.0
CA A:TYR48 3.7 5.4 1.0
O A:HOH852 3.7 13.6 1.0
O A:HOH704 3.8 16.7 1.0
C22 A:4G7401 3.8 8.6 0.5
N A:TYR48 3.9 4.9 1.0
O A:HOH561 3.9 9.2 1.0
CE1 A:TYR48 3.9 5.4 1.0
HG11 A:VAL47 4.1 7.4 1.0
C21 A:4G7401 4.1 16.9 0.5
HG12 A:VAL47 4.1 7.4 1.0
CG2 A:VAL47 4.2 7.0 1.0
C21 A:4G7401 4.3 8.1 0.5
CG A:TYR48 4.3 5.3 1.0
CB A:VAL47 4.3 6.0 1.0
HG21 A:VAL47 4.5 8.3 1.0
H A:TYR48 4.5 5.9 1.0
O A:HOH642 4.5 9.2 1.0
CB A:TYR48 4.5 5.4 1.0
CA A:VAL47 4.6 5.8 1.0
CG A:TRP20 4.6 5.8 1.0
CE2 A:TRP20 4.6 6.8 1.0
O31 A:4G7401 4.7 15.3 0.5
C A:TYR48 4.7 5.7 1.0
O31 A:4G7401 4.8 6.1 0.5
HB3 A:TYR48 4.8 6.4 1.0
C32 A:4G7401 4.9 5.8 0.5
C32 A:4G7401 4.9 14.1 0.5

Reference:

L.-S.Hubert, M.Ley, F.Scheer, W.Diederich, A.Heine, G.Klebe. Human Aldose Reductase Mutant L301A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid) To Be Published.
Page generated: Tue Jul 15 15:50:33 2025

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