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Fluorine in PDB 3u15: Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443

Protein crystallography data

The structure of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443, PDB code: 3u15 was solved by C.M.Lukacs, C.A.Janson, B.J.Graves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.50 / 1.80
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 73.031, 73.031, 68.774, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 23.8

Other elements in 3u15:

The structure of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 (pdb code 3u15). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443, PDB code: 3u15:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3u15

Go back to Fluorine Binding Sites List in 3u15
Fluorine binding site 1 out of 8 in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:31.9
occ:1.00
F25 A:03M1 0.0 31.9 1.0
C23 A:03M1 1.3 24.6 1.0
C24 A:03M1 2.3 25.9 1.0
C22 A:03M1 2.4 27.8 1.0
F26 A:03M1 2.7 26.4 1.0
CE1 B:PHE90 3.2 48.4 1.0
CZ B:PHE90 3.3 52.9 1.0
CG2 B:VAL92 3.5 34.9 1.0
C19 A:03M1 3.6 26.8 1.0
C21 A:03M1 3.6 25.8 1.0
O B:HOH117 3.9 26.5 1.0
C20 A:03M1 4.1 24.6 1.0
CD1 B:PHE90 4.3 47.4 1.0
CB B:PRO95 4.3 42.4 1.0
CD1 B:LEU98 4.4 28.1 1.0
CG B:LEU98 4.5 31.2 1.0
CE2 B:PHE90 4.5 51.5 1.0
CD2 B:LEU98 4.5 20.5 1.0
CB B:VAL92 4.6 36.8 1.0
CA B:VAL92 4.7 41.2 1.0
CE B:MET53 4.7 21.9 1.0
C18 A:03M1 4.9 27.6 1.0
CA B:PRO95 4.9 39.3 1.0

Fluorine binding site 2 out of 8 in 3u15

Go back to Fluorine Binding Sites List in 3u15
Fluorine binding site 2 out of 8 in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:26.4
occ:1.00
F26 A:03M1 0.0 26.4 1.0
C22 A:03M1 1.4 27.8 1.0
C23 A:03M1 2.4 24.6 1.0
C21 A:03M1 2.4 25.8 1.0
F25 A:03M1 2.7 31.9 1.0
CD2 B:LEU98 3.1 20.5 1.0
CZ B:PHE90 3.6 52.9 1.0
CD1 B:ILE60 3.6 28.9 1.0
C24 A:03M1 3.7 25.9 1.0
CD1 B:LEU98 3.7 28.1 1.0
C20 A:03M1 3.7 24.6 1.0
CG B:LEU98 3.8 31.2 1.0
CB B:LEU56 4.0 27.9 1.0
C19 A:03M1 4.2 26.8 1.0
CE2 B:PHE90 4.4 51.5 1.0
CE1 B:PHE90 4.4 48.4 1.0
CE B:MET53 4.7 21.9 1.0
CD1 B:LEU56 4.7 27.0 1.0
CG B:LEU56 4.7 30.7 1.0
CD2 B:LEU56 4.9 32.3 1.0
C B:LEU56 5.0 27.8 1.0

Fluorine binding site 3 out of 8 in 3u15

Go back to Fluorine Binding Sites List in 3u15
Fluorine binding site 3 out of 8 in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:30.9
occ:1.00
F25 B:03M1 0.0 30.9 1.0
C23 B:03M1 1.3 27.9 1.0
C24 B:03M1 2.3 30.2 1.0
C22 B:03M1 2.3 27.5 1.0
F26 B:03M1 2.7 26.1 1.0
CE1 A:PHE90 3.1 28.4 1.0
CZ A:PHE90 3.2 33.0 1.0
C19 B:03M1 3.6 32.3 1.0
C21 B:03M1 3.6 28.0 1.0
CD2 A:LEU98 3.8 40.5 1.0
CG2 A:VAL92 3.9 32.2 1.0
C20 B:03M1 4.1 27.6 1.0
CG1 A:VAL92 4.1 30.8 1.0
CD1 A:ILE60 4.3 15.9 1.0
CL A:03M1 4.3 36.6 1.0
CD1 A:PHE90 4.3 26.4 1.0
CE2 A:PHE90 4.5 31.1 1.0
CB A:VAL92 4.7 30.9 1.0
C18 B:03M1 4.9 27.4 1.0
CG A:LEU98 4.9 39.3 1.0
CD1 A:LEU98 4.9 37.2 1.0

Fluorine binding site 4 out of 8 in 3u15

Go back to Fluorine Binding Sites List in 3u15
Fluorine binding site 4 out of 8 in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:26.1
occ:1.00
F26 B:03M1 0.0 26.1 1.0
C22 B:03M1 1.3 27.5 1.0
C23 B:03M1 2.3 27.9 1.0
C21 B:03M1 2.4 28.0 1.0
F25 B:03M1 2.7 30.9 1.0
CD2 A:LEU98 3.5 40.5 1.0
CB A:LEU56 3.5 22.6 1.0
C24 B:03M1 3.6 30.2 1.0
C20 B:03M1 3.6 27.6 1.0
CD1 A:LEU56 3.7 24.1 1.0
CD1 A:LEU98 3.8 37.2 1.0
C19 B:03M1 4.1 32.3 1.0
C A:LEU56 4.2 25.0 1.0
O A:LEU56 4.2 32.3 1.0
CG A:LEU98 4.2 39.3 1.0
CG A:LEU56 4.3 24.0 1.0
CA A:LEU56 4.5 26.8 1.0
N A:GLY57 4.5 24.7 1.0
CZ A:PHE90 4.5 33.0 1.0
CD1 A:ILE60 4.7 15.9 1.0
SD A:MET53 4.8 33.2 1.0
CD2 A:LEU56 5.0 24.2 1.0

Fluorine binding site 5 out of 8 in 3u15

Go back to Fluorine Binding Sites List in 3u15
Fluorine binding site 5 out of 8 in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1

b:28.3
occ:1.00
F25 C:03M1 0.0 28.3 1.0
C23 C:03M1 1.3 30.8 1.0
C24 C:03M1 2.3 28.0 1.0
C22 C:03M1 2.4 32.2 1.0
F26 C:03M1 2.8 39.5 1.0
CD2 D:LEU98 3.2 34.9 1.0
CD1 D:LEU98 3.4 34.7 1.0
C19 C:03M1 3.6 27.7 1.0
C21 C:03M1 3.7 30.6 1.0
CE D:MET53 3.7 28.5 1.0
CG D:LEU98 3.9 35.8 1.0
CE1 D:PHE90 4.1 23.2 1.0
C20 C:03M1 4.1 28.5 1.0
CG2 D:VAL92 4.1 28.6 1.0
CZ D:PHE90 4.5 24.0 1.0
CB D:PRO95 4.6 39.3 1.0
O C:HOH118 4.6 32.6 1.0
CB D:LEU98 4.7 38.5 1.0
C18 C:03M1 4.8 28.2 1.0

Fluorine binding site 6 out of 8 in 3u15

Go back to Fluorine Binding Sites List in 3u15
Fluorine binding site 6 out of 8 in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1

b:39.5
occ:1.00
F26 C:03M1 0.0 39.5 1.0
C22 C:03M1 1.3 32.2 1.0
C21 C:03M1 2.3 30.6 1.0
C23 C:03M1 2.4 30.8 1.0
F25 C:03M1 2.8 28.3 1.0
CB D:LEU56 3.0 24.0 1.0
CD1 D:LEU56 3.2 21.1 1.0
CD2 D:LEU98 3.4 34.9 1.0
CD1 D:ILE60 3.5 21.9 1.0
C20 C:03M1 3.6 28.5 1.0
C24 C:03M1 3.6 28.0 1.0
CG D:LEU56 3.7 21.4 1.0
CE D:MET53 4.0 28.5 1.0
C D:LEU56 4.0 29.1 1.0
C19 C:03M1 4.1 27.7 1.0
CA D:LEU56 4.1 29.1 1.0
O D:LEU56 4.3 31.6 1.0
CD2 D:LEU56 4.4 23.0 1.0
N D:GLY57 4.4 26.1 1.0
CG D:LEU98 4.8 35.8 1.0
O D:MET53 4.9 36.4 1.0
CG1 D:ILE60 4.9 27.9 1.0
CL D:03M1 4.9 30.3 1.0

Fluorine binding site 7 out of 8 in 3u15

Go back to Fluorine Binding Sites List in 3u15
Fluorine binding site 7 out of 8 in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1

b:48.3
occ:1.00
F25 D:03M1 0.0 48.3 1.0
C23 D:03M1 1.3 41.9 1.0
C24 D:03M1 2.3 45.9 1.0
C22 D:03M1 2.4 42.5 1.0
F26 D:03M1 2.8 39.1 1.0
CD2 C:LEU98 2.9 24.7 1.0
CE1 C:PHE90 3.5 25.7 1.0
CG2 C:VAL92 3.6 22.7 1.0
C19 D:03M1 3.6 39.6 1.0
C21 D:03M1 3.7 37.4 1.0
C20 D:03M1 4.1 36.5 1.0
CZ C:PHE90 4.1 25.4 1.0
CG C:LEU98 4.3 26.5 1.0
CD1 C:ILE60 4.5 30.6 1.0
CD1 C:PHE90 4.5 28.6 1.0
CB C:VAL92 4.6 24.1 1.0
CA C:VAL92 4.7 25.8 1.0
CB C:LEU98 4.7 25.8 1.0
C18 D:03M1 4.8 35.1 1.0
CD1 C:LEU98 4.8 24.8 1.0

Fluorine binding site 8 out of 8 in 3u15

Go back to Fluorine Binding Sites List in 3u15
Fluorine binding site 8 out of 8 in the Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Hdmx with Dimer Inducing Indolyl Hydantoin Ro-2443 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1

b:39.1
occ:1.00
F26 D:03M1 0.0 39.1 1.0
C22 D:03M1 1.4 42.5 1.0
C21 D:03M1 2.4 37.4 1.0
C23 D:03M1 2.4 41.9 1.0
F25 D:03M1 2.8 48.3 1.0
CB C:LEU56 3.5 23.2 1.0
CD1 C:ILE60 3.5 30.6 1.0
C20 D:03M1 3.7 36.5 1.0
C24 D:03M1 3.7 45.9 1.0
CD2 C:LEU98 3.8 24.7 1.0
CD1 C:LEU56 4.1 21.8 1.0
C19 D:03M1 4.2 39.6 1.0
CG1 C:ILE60 4.2 26.1 1.0
CD1 C:LEU98 4.2 24.8 1.0
CG C:LEU56 4.3 22.0 1.0
CZ C:PHE90 4.3 25.4 1.0
CE1 C:PHE90 4.5 25.7 1.0
C C:LEU56 4.5 27.3 1.0
N C:GLY57 4.6 23.9 1.0
CA C:LEU56 4.6 24.1 1.0
CG C:LEU98 4.7 26.5 1.0
O C:LEU56 4.8 25.1 1.0
CD2 C:LEU56 4.9 22.9 1.0

Reference:

B.Graves, T.Thompson, M.Xia, C.Janson, C.Lukacs, D.Deo, P.Di Lello, D.Fry, C.Garvie, K.S.Huang, L.Gao, C.Tovar, A.Lovey, J.Wanner, L.T.Vassilev. Activation of the P53 Pathway By Small-Molecule-Induced MDM2 and Mdmx Dimerization. Proc.Natl.Acad.Sci.Usa V. 109 11788 2012.
ISSN: ISSN 0027-8424
PubMed: 22745160
DOI: 10.1073/PNAS.1203789109
Page generated: Sun Dec 13 11:56:06 2020

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