Atomistry » Fluorine » PDB 3igu-3jx2 » 3ipu
Atomistry »
  Fluorine »
    PDB 3igu-3jx2 »
      3ipu »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy