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

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

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

Protein crystallography data

The structure of X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha, PDB code: 3ips 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) 39.30 / 2.26
Space group P 4 21 2
Cell size a, b, c (Å), α, β, γ (°) 123.051, 123.051, 91.636, 90.00, 90.00, 90.00
R / Rfree (%) 25.5 / 31.5

Other elements in 3ips:

The structure of X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of Benzisoxazole Synthetic Agonist Bound to the Lxr- Alpha (pdb code 3ips). 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 Synthetic Agonist Bound to the Lxr- Alpha, PDB code: 3ips:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3ips

Go back to Fluorine Binding Sites List in 3ips
Fluorine binding site 1 out of 6 in the X-Ray Structure of Benzisoxazole 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 Synthetic Agonist Bound to the Lxr- Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:65.6
occ:1.00
 F33 A:O901 0.0 65.6 1.0
C32 A:O901 1.4 63.2 1.0
F34 A:O901 2.2 66.9 1.0
F35 A:O901 2.2 65.2 1.0
C29 A:O901 2.4 62.1 1.0
N30 A:O901 2.7 61.7 1.0
CD1 A:LEU428 3.4 59.8 1.0
CG A:GLN424 3.6 53.2 1.0
C24 A:O901 3.6 61.1 1.0
CG2 A:VAL425 4.0 53.2 1.0
O31 A:O901 4.1 61.2 1.0
CD A:GLN424 4.3 55.1 1.0
NE2 A:HIS421 4.3 46.3 1.0
CD2 A:LEU435 4.4 53.5 1.0
C23 A:O901 4.5 61.1 1.0
CG A:LEU428 4.5 59.6 1.0
C25 A:O901 4.6 61.2 1.0
OE1 A:GLN424 4.6 56.2 1.0
CD2 A:HIS421 4.7 46.7 1.0
CA A:VAL425 4.8 54.3 1.0
CD1 A:LEU331 4.8 52.8 1.0
N A:VAL425 4.8 53.7 1.0
CB A:GLN424 4.8 52.8 1.0
CZ3 A:TRP443 4.9 41.2 1.0
CE3 A:TRP443 4.9 41.0 1.0

Fluorine binding site 2 out of 6 in 3ips

Go back to Fluorine Binding Sites List in 3ips
Fluorine binding site 2 out of 6 in the X-Ray Structure of Benzisoxazole 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 Synthetic Agonist Bound to the Lxr- Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:66.9
occ:1.00
 F34 A:O901 0.0 66.9 1.0
C32 A:O901 1.4 63.2 1.0
F33 A:O901 2.2 65.6 1.0
F35 A:O901 2.2 65.2 1.0
C29 A:O901 2.3 62.1 1.0
CZ3 A:TRP443 2.9 41.2 1.0
C24 A:O901 3.1 61.1 1.0
CE3 A:TRP443 3.3 41.0 1.0
N30 A:O901 3.3 61.7 1.0
CD2 A:LEU435 3.5 53.5 1.0
C25 A:O901 3.6 61.2 1.0
CH2 A:TRP443 4.0 41.5 1.0
NE2 A:HIS421 4.1 46.3 1.0
C23 A:O901 4.2 61.1 1.0
O31 A:O901 4.3 61.2 1.0
CD1 A:LEU435 4.4 54.2 1.0
CD2 A:TRP443 4.5 41.0 1.0
CG2 A:VAL425 4.5 53.2 1.0
CG A:LEU435 4.5 54.4 1.0
CD1 A:LEU428 4.7 59.8 1.0
CD1 A:LEU439 4.8 43.0 1.0
C27 A:O901 5.0 61.3 1.0
CD2 A:HIS421 5.0 46.7 1.0
CG2 A:THR258 5.0 50.5 1.0

Fluorine binding site 3 out of 6 in 3ips

Go back to Fluorine Binding Sites List in 3ips
Fluorine binding site 3 out of 6 in the X-Ray Structure of Benzisoxazole 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 Synthetic Agonist Bound to the Lxr- Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:65.2
occ:1.00
 F35 A:O901 0.0 65.2 1.0
C32 A:O901 1.4 63.2 1.0
F34 A:O901 2.2 66.9 1.0
F33 A:O901 2.2 65.6 1.0
C29 A:O901 2.4 62.1 1.0
C24 A:O901 2.9 61.1 1.0
C25 A:O901 3.1 61.2 1.0
N30 A:O901 3.5 61.7 1.0
CD2 A:LEU435 3.8 53.5 1.0
CG2 A:THR258 3.8 50.5 1.0
CD1 A:LEU428 3.8 59.8 1.0
C23 A:O901 4.1 61.1 1.0
CE1 A:PHE254 4.2 63.1 1.0
CD1 A:LEU331 4.2 52.8 1.0
C27 A:O901 4.4 61.3 1.0
O31 A:O901 4.5 61.2 1.0
CZ A:PHE254 4.7 63.4 1.0
CD1 A:PHE254 5.0 63.2 1.0
CZ3 A:TRP443 5.0 41.2 1.0

Fluorine binding site 4 out of 6 in 3ips

Go back to Fluorine Binding Sites List in 3ips
Fluorine binding site 4 out of 6 in the X-Ray Structure of Benzisoxazole 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 Synthetic Agonist Bound to the Lxr- Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:64.1
occ:1.00
 F33 B:O901 0.0 64.1 1.0
C32 B:O901 1.4 63.2 1.0
F34 B:O901 2.2 64.6 1.0
F35 B:O901 2.3 63.5 1.0
C29 B:O901 2.3 62.9 1.0
N30 B:O901 2.7 62.6 1.0
CD2 B:LEU428 3.5 51.9 1.0
C24 B:O901 3.6 62.0 1.0
CG B:GLN424 3.8 44.9 1.0
NE2 B:HIS421 3.9 38.9 1.0
O31 B:O901 4.1 62.7 1.0
CG2 B:VAL425 4.2 45.9 1.0
CD2 B:LEU435 4.3 44.0 1.0
CD2 B:HIS421 4.4 38.9 1.0
C23 B:O901 4.4 61.9 1.0
C25 B:O901 4.5 61.9 1.0
CZ3 B:TRP443 4.5 38.1 1.0
CE3 B:TRP443 4.6 37.4 1.0
CD B:GLN424 4.7 47.6 1.0
CE1 B:HIS421 4.9 39.6 1.0
CG B:LEU428 4.9 52.0 1.0

Fluorine binding site 5 out of 6 in 3ips

Go back to Fluorine Binding Sites List in 3ips
Fluorine binding site 5 out of 6 in the X-Ray Structure of Benzisoxazole 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 Synthetic Agonist Bound to the Lxr- Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:64.6
occ:1.00
 F34 B:O901 0.0 64.6 1.0
C32 B:O901 1.4 63.2 1.0
F35 B:O901 2.2 63.5 1.0
F33 B:O901 2.2 64.1 1.0
C29 B:O901 2.4 62.9 1.0
C24 B:O901 2.9 62.0 1.0
C25 B:O901 3.1 61.9 1.0
CD2 B:LEU435 3.4 44.0 1.0
N30 B:O901 3.5 62.6 1.0
CZ3 B:TRP443 3.6 38.1 1.0
CE3 B:TRP443 4.1 37.4 1.0
C23 B:O901 4.1 61.9 1.0
CG2 B:THR258 4.3 36.6 1.0
C27 B:O901 4.4 62.2 1.0
O31 B:O901 4.4 62.7 1.0
CH2 B:TRP443 4.6 38.6 1.0
CD2 B:LEU428 4.6 51.9 1.0
CD1 B:LEU439 4.6 34.2 1.0
CG B:LEU435 4.7 44.8 1.0
CD1 B:LEU435 4.9 43.8 1.0

Fluorine binding site 6 out of 6 in 3ips

Go back to Fluorine Binding Sites List in 3ips
Fluorine binding site 6 out of 6 in the X-Ray Structure of Benzisoxazole 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 Synthetic Agonist Bound to the Lxr- Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:63.5
occ:1.00
 F35 B:O901 0.0 63.5 1.0
C32 B:O901 1.4 63.2 1.0
F34 B:O901 2.2 64.6 1.0
F33 B:O901 2.3 64.1 1.0
C29 B:O901 2.4 62.9 1.0
C24 B:O901 3.0 62.0 1.0
C25 B:O901 3.3 61.9 1.0
N30 B:O901 3.4 62.6 1.0
CD1 B:LEU331 3.5 45.2 1.0
CD2 B:LEU428 3.9 51.9 1.0
CG B:LEU331 4.1 44.2 1.0
CE1 B:PHE254 4.1 46.1 1.0
C23 B:O901 4.2 61.9 1.0
O31 B:O901 4.4 62.7 1.0
CD2 B:LEU435 4.5 44.0 1.0
C27 B:O901 4.6 62.2 1.0
CG2 B:THR258 4.7 36.6 1.0
CD1 B:PHE254 4.8 47.1 1.0
CD2 B:LEU331 4.9 44.0 1.0
CZ B:PHE254 4.9 45.6 1.0
CG B:GLN424 5.0 44.9 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 19:33:39 2024

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