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Fluorine in PDB 3ipu: X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha

Enzymatic activity of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha

All present enzymatic activity of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha:
2.3.1.48;

Protein crystallography data

The structure of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha, PDB code: 3ipu was solved by X.Fradera, D.Vu, O.Nimz, R.Skene, D.Hosfield, R.Wijnands, A.J.Cooke, A.Haunso, A.King, D.J.Bennet, R.Mcguire, J.C.M.Uitdehaag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.66 / 2.40
Space group P 4 21 2
Cell size a, b, c (Å), α, β, γ (°) 125.178, 125.178, 92.957, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 29.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha (pdb code 3ipu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha, PDB code: 3ipu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3ipu

Go back to Fluorine Binding Sites List in 3ipu
Fluorine binding site 1 out of 6 in the X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:45.9
occ:1.00
 F38 A:O40801 0.0 45.9 1.0
C14 A:O40801 1.4 42.2 1.0
F39 A:O40801 2.3 41.8 1.0
F40 A:O40801 2.3 43.0 1.0
C9 A:O40801 2.3 41.3 1.0
N8 A:O40801 2.7 40.9 1.0
CD2 A:LEU428 3.2 43.5 1.0
C5 A:O40801 3.7 40.8 1.0
CD2 A:LEU435 3.9 34.0 1.0
CG A:GLN424 4.1 34.4 1.0
O7 A:O40801 4.1 41.4 1.0
C4 A:O40801 4.5 41.6 1.0
C6 A:O40801 4.5 40.2 1.0
CG2 A:VAL425 4.6 34.8 1.0
CG A:LEU428 4.6 43.7 1.0
NE2 A:HIS421 4.7 28.1 1.0
CZ3 A:TRP443 4.7 31.6 1.0
CE3 A:TRP443 4.8 31.1 1.0
CD A:GLN424 4.8 35.1 1.0
CG A:LEU435 4.9 36.5 1.0
CD1 A:LEU435 5.0 35.3 1.0
CD1 A:LEU428 5.0 42.8 1.0

Fluorine binding site 2 out of 6 in 3ipu

Go back to Fluorine Binding Sites List in 3ipu
Fluorine binding site 2 out of 6 in the X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:41.8
occ:1.00
 F39 A:O40801 0.0 41.8 1.0
C14 A:O40801 1.4 42.2 1.0
F40 A:O40801 2.2 43.0 1.0
C9 A:O40801 2.3 41.3 1.0
F38 A:O40801 2.3 45.9 1.0
C5 A:O40801 2.9 40.8 1.0
CD2 A:LEU435 3.1 34.0 1.0
C6 A:O40801 3.2 40.2 1.0
N8 A:O40801 3.3 40.9 1.0
CG2 A:THR258 3.8 32.7 1.0
CZ3 A:TRP443 3.8 31.6 1.0
CD1 A:LEU439 3.9 25.3 1.0
C4 A:O40801 4.0 41.6 1.0
O7 A:O40801 4.3 41.4 1.0
CE3 A:TRP443 4.4 31.1 1.0
C1 A:O40801 4.5 41.1 1.0
CG A:LEU435 4.6 36.5 1.0
CD2 A:LEU428 4.6 43.5 1.0
CH2 A:TRP443 4.8 30.7 1.0
CB A:THR258 4.9 32.5 1.0
CD1 A:LEU435 4.9 35.3 1.0
CE1 A:PHE254 4.9 42.5 1.0

Fluorine binding site 3 out of 6 in 3ipu

Go back to Fluorine Binding Sites List in 3ipu
Fluorine binding site 3 out of 6 in the X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:43.0
occ:1.00
 F40 A:O40801 0.0 43.0 1.0
C14 A:O40801 1.4 42.2 1.0
F39 A:O40801 2.2 41.8 1.0
F38 A:O40801 2.3 45.9 1.0
C9 A:O40801 2.4 41.3 1.0
C5 A:O40801 3.0 40.8 1.0
C6 A:O40801 3.2 40.2 1.0
N8 A:O40801 3.5 40.9 1.0
CD1 A:LEU331 3.7 36.0 1.0
CE1 A:PHE254 4.1 42.5 1.0
CG A:LEU331 4.2 35.9 1.0
C4 A:O40801 4.2 41.6 1.0
CG2 A:THR258 4.3 32.7 1.0
CD2 A:LEU428 4.3 43.5 1.0
O7 A:O40801 4.5 41.4 1.0
C1 A:O40801 4.6 41.1 1.0
CD2 A:LEU435 4.6 34.0 1.0
CD1 A:PHE254 4.7 42.5 1.0
CD2 A:LEU331 4.8 35.5 1.0
CZ A:PHE254 4.9 43.0 1.0

Fluorine binding site 4 out of 6 in 3ipu

Go back to Fluorine Binding Sites List in 3ipu
Fluorine binding site 4 out of 6 in the X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:41.1
occ:1.00
 F38 B:O40801 0.0 41.1 1.0
C14 B:O40801 1.4 37.7 1.0
F40 B:O40801 2.2 40.9 1.0
F39 B:O40801 2.3 39.7 1.0
C9 B:O40801 2.3 36.9 1.0
N8 B:O40801 2.6 37.1 1.0
CD2 B:LEU428 3.5 39.7 1.0
C5 B:O40801 3.7 36.1 1.0
CD2 B:LEU435 3.8 35.5 1.0
O7 B:O40801 4.0 36.5 1.0
CG B:GLN424 4.1 31.9 1.0
CZ3 B:TRP443 4.3 27.2 1.0
NE2 B:HIS421 4.4 26.2 1.0
C4 B:O40801 4.4 35.8 1.0
CG2 B:VAL425 4.5 32.9 1.0
CE3 B:TRP443 4.5 27.0 1.0
C6 B:O40801 4.6 36.2 1.0
CD2 B:HIS421 4.8 27.0 1.0
CG B:LEU435 4.9 36.1 1.0
CD B:GLN424 4.9 30.6 1.0
CD1 B:LEU435 4.9 34.1 1.0
CG B:LEU428 5.0 39.7 1.0

Fluorine binding site 5 out of 6 in 3ipu

Go back to Fluorine Binding Sites List in 3ipu
Fluorine binding site 5 out of 6 in the X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:39.7
occ:1.00
 F39 B:O40801 0.0 39.7 1.0
C14 B:O40801 1.4 37.7 1.0
F40 B:O40801 2.2 40.9 1.0
F38 B:O40801 2.3 41.1 1.0
C9 B:O40801 2.4 36.9 1.0
C5 B:O40801 2.9 36.1 1.0
C6 B:O40801 3.1 36.2 1.0
CD2 B:LEU435 3.3 35.5 1.0
N8 B:O40801 3.5 37.1 1.0
CG2 B:THR258 3.7 28.7 1.0
C4 B:O40801 4.2 35.8 1.0
CZ3 B:TRP443 4.3 27.2 1.0
CE1 B:PHE254 4.4 33.9 1.0
CD2 B:LEU428 4.4 39.7 1.0
C1 B:O40801 4.5 36.6 1.0
O7 B:O40801 4.5 36.5 1.0
CZ B:PHE254 4.6 34.3 1.0
CD1 B:LEU439 4.7 25.3 1.0
CG B:LEU435 4.8 36.1 1.0
CE3 B:TRP443 4.9 27.0 1.0
CB B:THR258 4.9 29.8 1.0

Fluorine binding site 6 out of 6 in 3ipu

Go back to Fluorine Binding Sites List in 3ipu
Fluorine binding site 6 out of 6 in the X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structure of Benzisoxazole Urea Synthetic Agonist Bound to the Lxr-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:40.9
occ:1.00
 F40 B:O40801 0.0 40.9 1.0
C14 B:O40801 1.4 37.7 1.0
F39 B:O40801 2.2 39.7 1.0
F38 B:O40801 2.2 41.1 1.0
C9 B:O40801 2.4 36.9 1.0
N8 B:O40801 3.3 37.1 1.0
C5 B:O40801 3.3 36.1 1.0
CD1 B:LEU331 3.6 29.8 1.0
CG B:LEU331 3.7 29.2 1.0
C6 B:O40801 3.8 36.2 1.0
CD2 B:LEU428 3.8 39.7 1.0
CE1 B:PHE254 4.3 33.9 1.0
C4 B:O40801 4.4 35.8 1.0
CG B:GLN424 4.4 31.9 1.0
O7 B:O40801 4.4 36.5 1.0
CD B:GLN424 4.5 30.6 1.0
CD2 B:LEU331 4.6 29.4 1.0
NE2 B:GLN424 4.8 29.6 1.0
CD2 B:LEU435 4.8 35.5 1.0
CB B:LEU331 4.9 30.2 1.0
OE1 B:GLN424 4.9 32.2 1.0
CD1 B:LEU428 5.0 38.6 1.0
CG B:LEU428 5.0 39.7 1.0

Reference:

X.Fradera, D.Vu, O.Nimz, R.Skene, D.Hosfield, R.Wynands, A.J.Cooke, A.Haunso, A.King, D.J.Bennett, R.Mcguire, J.C.Uitdehaag. X-Ray Structures of the Lxralpha Lbd in Its Homodimeric Form and Implications For Heterodimer Signaling. J.Mol.Biol. V. 399 120 2010.
ISSN: ISSN 0022-2836
PubMed: 20382159
DOI: 10.1016/J.JMB.2010.04.005
Page generated: Wed Jul 31 19:34:56 2024

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