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Fluorine in PDB 4nqa: Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna

Protein crystallography data

The structure of Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna, PDB code: 4nqa was solved by X.H.Lou, G.Toresson, C.Benod, J.H.Suh, K.J.Phillips, P.Webb, J.A.Gustafsson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.97 / 3.10
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 85.783, 85.783, 238.577, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.8

Other elements in 4nqa:

The structure of Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna (pdb code 4nqa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna, PDB code: 4nqa:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4nqa

Go back to Fluorine Binding Sites List in 4nqa
Fluorine binding site 1 out of 6 in the Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:66.0
occ:1.00
 F41 B:965501 0.0 66.0 1.0
C39 B:965501 1.3 66.0 1.0
F42 B:965501 2.2 66.0 1.0
F40 B:965501 2.2 66.0 1.0
C20 B:965501 2.3 66.0 1.0
C19 B:965501 3.2 66.0 1.0
C21 B:965501 3.2 66.0 1.0
CL4 B:965501 3.5 66.0 1.0
CD1 B:LEU442 3.9 51.4 1.0
CZ3 B:TRP457 4.0 63.5 1.0
CE3 B:TRP457 4.3 63.5 1.0
C22 B:965501 4.4 66.0 1.0
C18 B:965501 4.4 66.0 1.0
CD1 B:LEU449 4.6 82.0 1.0
CE1 B:HIS435 4.7 58.5 1.0
CG2 B:THR272 4.8 68.9 1.0
CE1 B:PHE268 4.9 74.8 1.0
CH2 B:TRP457 4.9 63.5 1.0
C23 B:965501 4.9 66.0 1.0
CZ B:PHE268 4.9 74.8 1.0
CG2 B:VAL439 4.9 31.7 1.0

Fluorine binding site 2 out of 6 in 4nqa

Go back to Fluorine Binding Sites List in 4nqa
Fluorine binding site 2 out of 6 in the Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:66.0
occ:1.00
 F40 B:965501 0.0 66.0 1.0
C39 B:965501 1.3 66.0 1.0
F42 B:965501 2.2 66.0 1.0
F41 B:965501 2.2 66.0 1.0
C20 B:965501 2.3 66.0 1.0
CL4 B:965501 2.5 66.0 1.0
C19 B:965501 2.7 66.0 1.0
C21 B:965501 3.6 66.0 1.0
CD1 B:LEU442 3.7 51.4 1.0
CG B:GLN438 4.0 76.0 1.0
C18 B:965501 4.1 66.0 1.0
CD2 B:LEU345 4.2 52.2 1.0
CE1 B:PHE268 4.4 74.8 1.0
C22 B:965501 4.7 66.0 1.0
CD B:GLN438 4.8 76.0 1.0
CZ B:PHE349 4.9 34.9 1.0
CG B:LEU442 4.9 51.4 1.0
CE2 B:PHE349 4.9 34.9 1.0
C23 B:965501 4.9 66.0 1.0

Fluorine binding site 3 out of 6 in 4nqa

Go back to Fluorine Binding Sites List in 4nqa
Fluorine binding site 3 out of 6 in the Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:66.0
occ:1.00
 F42 B:965501 0.0 66.0 1.0
C39 B:965501 1.3 66.0 1.0
F40 B:965501 2.2 66.0 1.0
F41 B:965501 2.2 66.0 1.0
C20 B:965501 2.3 66.0 1.0
C21 B:965501 2.7 66.0 1.0
CE1 B:HIS435 3.0 58.5 1.0
ND1 B:HIS435 3.3 58.5 1.0
C19 B:965501 3.6 66.0 1.0
CG2 B:VAL439 3.9 31.7 1.0
C22 B:965501 4.1 66.0 1.0
NE2 B:HIS435 4.2 58.5 1.0
CG B:GLN438 4.2 76.0 1.0
CL4 B:965501 4.3 66.0 1.0
CZ3 B:TRP457 4.5 63.5 1.0
CE3 B:TRP457 4.5 63.5 1.0
CD1 B:LEU442 4.5 51.4 1.0
CG B:HIS435 4.6 58.5 1.0
O B:HIS435 4.6 58.5 1.0
C18 B:965501 4.7 66.0 1.0
CZ B:PHE349 4.8 34.9 1.0
CB B:GLN438 4.8 76.0 1.0
N B:VAL439 4.8 31.7 1.0
C23 B:965501 4.9 66.0 1.0
CA B:VAL439 5.0 31.7 1.0

Fluorine binding site 4 out of 6 in 4nqa

Go back to Fluorine Binding Sites List in 4nqa
Fluorine binding site 4 out of 6 in the Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F501

b:59.0
occ:1.00
 F41 I:965501 0.0 59.0 1.0
C39 I:965501 1.3 59.0 1.0
F42 I:965501 2.2 59.0 1.0
F40 I:965501 2.2 59.0 1.0
C20 I:965501 2.3 59.0 1.0
C19 I:965501 3.0 59.0 1.0
CL4 I:965501 3.1 59.0 1.0
C21 I:965501 3.4 59.0 1.0
CD2 I:LEU442 3.9 62.9 1.0
CD2 I:LEU449 4.0 48.1 1.0
CZ I:PHE268 4.1 64.3 1.0
CE1 I:PHE268 4.2 64.3 1.0
C18 I:965501 4.3 59.0 1.0
CZ3 I:TRP457 4.3 73.8 1.0
C22 I:965501 4.6 59.0 1.0
CD1 I:LEU449 4.6 48.1 1.0
CE3 I:TRP457 4.7 73.8 1.0
CD1 I:LEU453 4.8 25.2 1.0
OG1 I:THR272 4.8 58.3 1.0
C23 I:965501 4.9 59.0 1.0
CG2 I:THR272 4.9 58.3 1.0
CG I:LEU449 5.0 48.1 1.0

Fluorine binding site 5 out of 6 in 4nqa

Go back to Fluorine Binding Sites List in 4nqa
Fluorine binding site 5 out of 6 in the Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F501

b:59.0
occ:1.00
 F40 I:965501 0.0 59.0 1.0
C39 I:965501 1.3 59.0 1.0
F42 I:965501 2.2 59.0 1.0
F41 I:965501 2.2 59.0 1.0
C20 I:965501 2.3 59.0 1.0
CL4 I:965501 2.9 59.0 1.0
C19 I:965501 2.9 59.0 1.0
C21 I:965501 3.4 59.0 1.0
CD2 I:LEU345 3.5 27.7 1.0
CD2 I:LEU442 3.7 62.9 1.0
CE1 I:PHE268 3.8 64.3 1.0
C18 I:965501 4.2 59.0 1.0
CG I:GLN438 4.2 60.0 1.0
CZ I:PHE268 4.3 64.3 1.0
CD1 I:LEU442 4.6 62.9 1.0
C22 I:965501 4.6 59.0 1.0
CD1 I:PHE268 4.7 64.3 1.0
CG I:LEU442 4.8 62.9 1.0
CG I:LEU345 4.9 27.7 1.0
CD I:GLN438 4.9 60.0 1.0
C23 I:965501 4.9 59.0 1.0

Fluorine binding site 6 out of 6 in 4nqa

Go back to Fluorine Binding Sites List in 4nqa
Fluorine binding site 6 out of 6 in the Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Liganded Hrxr-Alpha/Hlxr-Beta Heterodimer on Dna within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F501

b:59.0
occ:1.00
 F42 I:965501 0.0 59.0 1.0
C39 I:965501 1.3 59.0 1.0
F40 I:965501 2.2 59.0 1.0
F41 I:965501 2.2 59.0 1.0
C20 I:965501 2.3 59.0 1.0
C21 I:965501 2.7 59.0 1.0
C19 I:965501 3.6 59.0 1.0
CG2 I:VAL439 3.9 26.9 1.0
CD2 I:LEU442 4.0 62.9 1.0
NE2 I:HIS435 4.0 45.0 1.0
C22 I:965501 4.1 59.0 1.0
CZ3 I:TRP457 4.1 73.8 1.0
CE3 I:TRP457 4.2 73.8 1.0
CD2 I:HIS435 4.3 45.0 1.0
CL4 I:965501 4.4 59.0 1.0
CG I:GLN438 4.5 60.0 1.0
C18 I:965501 4.8 59.0 1.0
CA I:VAL439 4.8 26.9 1.0
C23 I:965501 4.9 59.0 1.0
N I:VAL439 4.9 26.9 1.0
CB I:VAL439 5.0 26.9 1.0

Reference:

X.Lou, G.Toresson, C.Benod, J.H.Suh, K.J.Philips, P.Webb, J.A.Gustafsson. Structure of the Retinoid X Receptor Alpha-Liver X Receptor Beta (Rxr Alpha-Lxr Beta ) Heterodimer on Dna. Nat.Struct.Mol.Biol. V. 21 277 2014.
ISSN: ISSN 1545-9993
PubMed: 24561505
DOI: 10.1038/NSMB.2778
Page generated: Thu Aug 1 04:23:03 2024

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