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Fluorine in PDB 4g2h: Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor

Enzymatic activity of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor

All present enzymatic activity of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor:
2.3.1.48;

Protein crystallography data

The structure of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor, PDB code: 4g2h was solved by F.Ciesielski, Y.Sato, D.Moras, N.Rochel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.50
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 66.438, 66.438, 265.761, 90.00, 90.00, 120.00
R / Rfree (%) 20.8 / 28.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor (pdb code 4g2h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor, PDB code: 4g2h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4g2h

Go back to Fluorine Binding Sites List in 4g2h
Fluorine binding site 1 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:53.8
occ:1.00
 F41 A:0VQ501 0.0 53.8 1.0
C40 A:0VQ501 1.3 52.8 1.0
F42 A:0VQ501 2.1 52.1 1.0
F43 A:0VQ501 2.1 54.2 1.0
C38 A:0VQ501 2.4 53.0 1.0
F45 A:0VQ501 2.8 51.6 1.0
O39 A:0VQ501 2.8 52.8 1.0
C44 A:0VQ501 3.0 53.3 1.0
CE1 A:TYR427 3.4 36.7 1.0
CG1 A:VAL444 3.4 32.2 1.0
CD1 A:TYR427 3.5 38.4 1.0
F46 A:0VQ501 3.5 54.1 1.0
C37 A:0VQ501 3.7 54.0 1.0
CD1 A:PHE448 4.0 45.5 1.0
CE1 A:PHE448 4.1 44.0 1.0
CD2 A:LEU440 4.2 34.1 1.0
F47 A:0VQ501 4.3 55.5 1.0
NE2 A:HIS423 4.6 41.4 1.0
CZ A:TYR427 4.6 36.0 1.0
CG A:TYR427 4.7 39.6 1.0
CB A:VAL444 4.8 37.5 1.0
C35 A:0VQ501 4.8 56.0 1.0
CG2 A:VAL444 4.9 35.3 1.0
CG1 A:VAL262 4.9 31.4 1.0
CE1 A:HIS423 5.0 39.9 1.0

Fluorine binding site 2 out of 6 in 4g2h

Go back to Fluorine Binding Sites List in 4g2h
Fluorine binding site 2 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:52.1
occ:1.00
 F42 A:0VQ501 0.0 52.1 1.0
C40 A:0VQ501 1.3 52.8 1.0
F41 A:0VQ501 2.1 53.8 1.0
F43 A:0VQ501 2.1 54.2 1.0
C38 A:0VQ501 2.4 53.0 1.0
O39 A:0VQ501 2.8 52.8 1.0
C37 A:0VQ501 2.9 54.0 1.0
CE1 A:PHE448 3.2 44.0 1.0
NE2 A:HIS423 3.5 41.4 1.0
C35 A:0VQ501 3.6 56.0 1.0
CG1 A:VAL262 3.6 31.4 1.0
CD1 A:PHE448 3.7 45.5 1.0
C44 A:0VQ501 3.8 53.3 1.0
CE1 A:HIS423 3.9 39.9 1.0
CZ A:PHE448 4.0 45.7 1.0
CG2 A:VAL262 4.2 33.3 1.0
F45 A:0VQ501 4.2 51.6 1.0
F46 A:0VQ501 4.3 54.1 1.0
CB A:VAL262 4.3 35.4 1.0
C34 A:0VQ501 4.5 57.1 1.0
CG1 A:VAL444 4.5 32.2 1.0
CD1 A:TYR427 4.7 38.4 1.0
CD2 A:HIS423 4.7 43.0 1.0
F47 A:0VQ501 4.8 55.5 1.0
CG A:PHE448 4.9 45.3 1.0
CE1 A:TYR427 4.9 36.7 1.0
CG1 A:ILE296 5.0 49.4 1.0

Fluorine binding site 3 out of 6 in 4g2h

Go back to Fluorine Binding Sites List in 4g2h
Fluorine binding site 3 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:54.2
occ:1.00
 F43 A:0VQ501 0.0 54.2 1.0
C40 A:0VQ501 1.3 52.8 1.0
F41 A:0VQ501 2.1 53.8 1.0
F42 A:0VQ501 2.1 52.1 1.0
C38 A:0VQ501 2.4 53.0 1.0
F46 A:0VQ501 2.8 54.1 1.0
C37 A:0VQ501 2.9 54.0 1.0
C44 A:0VQ501 3.1 53.3 1.0
CB A:VAL262 3.4 35.4 1.0
CG1 A:VAL262 3.4 31.4 1.0
F45 A:0VQ501 3.5 51.6 1.0
CG2 A:VAL262 3.6 33.3 1.0
O39 A:0VQ501 3.6 52.8 1.0
CG1 A:VAL444 4.1 32.2 1.0
CA A:ALA259 4.1 36.2 1.0
C35 A:0VQ501 4.2 56.0 1.0
O A:LEU258 4.2 39.8 1.0
F47 A:0VQ501 4.3 55.5 1.0
CG2 A:VAL444 4.3 35.3 1.0
CE1 A:PHE448 4.5 44.0 1.0
O A:ALA259 4.7 33.7 1.0
N A:ALA259 4.8 36.8 1.0
C A:LEU258 4.8 39.7 1.0
CB A:ALA259 4.8 33.3 1.0
CB A:VAL444 4.9 37.5 1.0
CA A:VAL262 4.9 34.5 1.0
C A:ALA259 4.9 36.1 1.0
C34 A:0VQ501 4.9 57.1 1.0

Fluorine binding site 4 out of 6 in 4g2h

Go back to Fluorine Binding Sites List in 4g2h
Fluorine binding site 4 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:51.6
occ:1.00
 F45 A:0VQ501 0.0 51.6 1.0
C44 A:0VQ501 1.3 53.3 1.0
F46 A:0VQ501 2.1 54.1 1.0
F47 A:0VQ501 2.1 55.5 1.0
C38 A:0VQ501 2.4 53.0 1.0
F41 A:0VQ501 2.8 53.8 1.0
O39 A:0VQ501 2.8 52.8 1.0
C40 A:0VQ501 3.0 52.8 1.0
CD2 A:LEU430 3.3 54.0 1.0
CD1 A:LEU255 3.5 35.7 1.0
F43 A:0VQ501 3.5 54.2 1.0
C37 A:0VQ501 3.7 54.0 1.0
CD2 A:LEU440 3.7 34.1 1.0
F42 A:0VQ501 4.2 52.1 1.0
O A:ALA331 4.4 54.1 1.0
CD1 A:TYR427 4.5 38.4 1.0
CG A:LEU430 4.5 54.0 1.0
NE2 A:HIS333 4.5 53.8 1.0
CE1 A:TYR427 4.7 36.7 1.0
C35 A:0VQ501 4.8 56.0 1.0
CG A:LEU255 5.0 39.0 1.0

Fluorine binding site 5 out of 6 in 4g2h

Go back to Fluorine Binding Sites List in 4g2h
Fluorine binding site 5 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:54.1
occ:1.00
 F46 A:0VQ501 0.0 54.1 1.0
C44 A:0VQ501 1.3 53.3 1.0
F45 A:0VQ501 2.1 51.6 1.0
F47 A:0VQ501 2.1 55.5 1.0
C38 A:0VQ501 2.4 53.0 1.0
F43 A:0VQ501 2.8 54.2 1.0
C37 A:0VQ501 2.9 54.0 1.0
C40 A:0VQ501 3.0 52.8 1.0
F41 A:0VQ501 3.5 53.8 1.0
CD1 A:LEU255 3.6 35.7 1.0
O39 A:0VQ501 3.6 52.8 1.0
N A:ALA259 3.9 36.8 1.0
CA A:ALA259 3.9 36.2 1.0
C A:LEU258 4.0 39.7 1.0
CB A:LEU258 4.1 44.3 1.0
C35 A:0VQ501 4.1 56.0 1.0
O A:LEU258 4.1 39.8 1.0
F42 A:0VQ501 4.3 52.1 1.0
CB A:ALA259 4.3 33.3 1.0
CD1 A:LEU258 4.3 49.3 1.0
O A:LEU255 4.5 44.3 1.0
CG A:LEU258 4.6 47.9 1.0
CD2 A:LEU440 4.7 34.1 1.0
CA A:LEU258 4.7 40.9 1.0
CB A:ALA331 4.7 53.6 1.0
O A:ALA331 4.9 54.1 1.0
CG A:LEU255 5.0 39.0 1.0
CG2 A:VAL262 5.0 33.3 1.0

Fluorine binding site 6 out of 6 in 4g2h

Go back to Fluorine Binding Sites List in 4g2h
Fluorine binding site 6 out of 6 in the Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:55.5
occ:1.00
 F47 A:0VQ501 0.0 55.5 1.0
C44 A:0VQ501 1.3 53.3 1.0
F45 A:0VQ501 2.1 51.6 1.0
F46 A:0VQ501 2.1 54.1 1.0
C38 A:0VQ501 2.4 53.0 1.0
O39 A:0VQ501 2.8 52.8 1.0
C37 A:0VQ501 2.9 54.0 1.0
NE2 A:HIS333 3.3 53.8 1.0
CD2 A:HIS333 3.4 54.4 1.0
O A:ALA331 3.5 54.1 1.0
C35 A:0VQ501 3.6 56.0 1.0
CB A:ALA331 3.8 53.6 1.0
C40 A:0VQ501 3.8 52.8 1.0
CD1 A:LEU255 4.0 35.7 1.0
CD2 A:LEU430 4.0 54.0 1.0
C A:ALA331 4.2 54.0 1.0
F41 A:0VQ501 4.3 53.8 1.0
F43 A:0VQ501 4.3 54.2 1.0
CE1 A:HIS333 4.4 53.6 1.0
CA A:ALA331 4.6 54.0 1.0
CG A:HIS333 4.7 55.7 1.0
C34 A:0VQ501 4.8 57.1 1.0
F42 A:0VQ501 4.8 52.1 1.0
CD1 A:LEU258 4.8 49.3 1.0
CB A:LEU258 4.9 44.3 1.0

Reference:

F.Ciesielski, Y.Sato, Y.Chebaro, D.Moras, A.Dejaegere, N.Rochel. Structural Basis For the Accommodation of Bis- and Tris-Aromatic Derivatives in Vitamin D Nuclear Receptor. J.Med.Chem. V. 55 8440 2012.
ISSN: ISSN 0022-2623
PubMed: 22957834
DOI: 10.1021/JM300858S
Page generated: Thu Aug 1 01:44:39 2024

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