Fluorine in PDB 6y1p: Human Aldose Reductase Mutant L300/301A 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 L300/301A 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 L300/301A 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 L300/301A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid), PDB code: 6y1p 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) 49.25 / 0.94
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.373, 66.863, 49.296, 90, 92.34, 90
R / Rfree (%) 11.2 / 12.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Aldose Reductase Mutant L300/301A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid) (pdb code 6y1p). 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 L300/301A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4- Fluorobenzoyl]Amino}Methyl)Benzoic Acid), PDB code: 6y1p:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6y1p

Go back to Fluorine Binding Sites List in 6y1p
Fluorine binding site 1 out of 2 in the Human Aldose Reductase Mutant L300/301A 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 L300/301A 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:8.8
occ:1.00
F27 A:4G7401 0.0 8.8 1.0
C26 A:4G7401 1.4 7.7 1.0
C28 A:4G7401 2.4 6.6 1.0
C24 A:4G7401 2.4 8.3 1.0
HG13 A:VAL47 2.8 5.8 1.0
HD1 A:TYR48 2.8 4.7 1.0
O A:VAL47 3.2 4.9 1.0
HG22 A:VAL47 3.2 6.3 1.0
HA A:TYR48 3.2 4.9 1.0
HE1 A:TRP20 3.3 6.5 1.0
O A:HOH902 3.4 9.0 1.0
O A:HOH699 3.5 13.2 1.0
C30 A:4G7401 3.6 5.9 1.0
C22 A:4G7401 3.6 8.1 1.0
O A:HOH553 3.6 6.6 1.0
HD1 A:TRP20 3.6 6.0 1.0
NE1 A:TRP20 3.7 5.4 1.0
CD1 A:TYR48 3.7 4.0 1.0
CG1 A:VAL47 3.7 4.8 1.0
C A:VAL47 3.7 4.1 1.0
CD1 A:TRP20 3.9 5.0 1.0
HE1 A:TYR48 4.0 4.9 1.0
CG2 A:VAL47 4.0 5.3 1.0
CA A:TYR48 4.1 4.1 1.0
HG11 A:VAL47 4.1 5.8 1.0
C21 A:4G7401 4.1 7.1 1.0
N A:TYR48 4.1 3.8 1.0
HG21 A:VAL47 4.2 6.3 1.0
CE1 A:TYR48 4.3 4.0 1.0
HG12 A:VAL47 4.3 5.8 1.0
CB A:VAL47 4.3 4.6 1.0
CA A:VAL47 4.6 4.4 1.0
O A:HOH948 4.7 8.2 1.0
CE2 A:TRP20 4.7 5.4 1.0
CG A:TYR48 4.7 4.1 1.0
O31 A:4G7401 4.8 5.5 1.0
H A:TYR48 4.8 4.6 1.0
HG23 A:VAL47 4.8 6.3 1.0
O A:HOH665 4.9 8.1 1.0
CB A:TYR48 4.9 4.2 1.0
CG A:TRP20 4.9 4.7 1.0

Fluorine binding site 2 out of 2 in 6y1p

Go back to Fluorine Binding Sites List in 6y1p
Fluorine binding site 2 out of 2 in the Human Aldose Reductase Mutant L300/301A 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 L300/301A 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:F402

b:23.9
occ:0.72
F27 A:4G7402 0.0 23.9 0.7
C26 A:4G7402 1.4 23.4 0.7
C24 A:4G7402 2.3 23.4 0.7
C28 A:4G7402 2.3 22.9 0.7
HB2 A:TRP219 3.4 14.1 1.0
HB3 A:TRP219 3.5 14.1 1.0
C30 A:4G7402 3.6 22.4 0.7
C22 A:4G7402 3.6 23.3 0.7
CB A:TRP219 3.9 11.8 1.0
C21 A:4G7402 4.1 23.2 0.7
HA A:TRP219 4.7 14.0 1.0
O31 A:4G7402 4.8 21.2 0.7
CG A:TRP219 4.9 11.3 1.0
CA A:TRP219 4.9 11.7 1.0
C32 A:4G7402 5.0 20.4 0.7

Reference:

L.-S.Hubert, M.Ley, F.Scheer, W.Diederich, A.Heine, G.Klebe. Human Aldose Reductase Mutant L300/301A in Complex with A Ligand with An Idd Structure (3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]Amino}Methyl) Benzoic Acid) To Be Published.
Page generated: Wed Mar 3 13:28:45 2021

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