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Fluorine in PDB 3tu1: Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist

Protein crystallography data

The structure of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist, PDB code: 3tu1 was solved by S.Wolf, Y.Huang, D.Koes, G.M.Popowicz, C.J.Camacho, T.A.Holak, A.Doemling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.60
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 49.950, 59.250, 82.950, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 24.5

Other elements in 3tu1:

The structure of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist (pdb code 3tu1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist, PDB code: 3tu1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3tu1

Go back to Fluorine Binding Sites List in 3tu1
Fluorine binding site 1 out of 2 in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:22.5
occ:1.00
F1 A:07G1 0.0 22.5 1.0
C4 A:07G1 1.3 23.4 1.0
C5 A:07G1 2.4 24.0 1.0
C3 A:07G1 2.4 23.7 1.0
F2 A:07G1 2.7 24.9 1.0
CD1 A:ILE99 3.4 14.4 1.0
CG2 A:ILE99 3.5 15.7 1.0
CD2 A:LEU54 3.5 21.4 1.0
CA A:HIS96 3.5 18.6 1.0
CB A:ILE99 3.5 15.4 1.0
CG A:HIS96 3.6 19.6 1.0
ND1 A:HIS96 3.6 20.5 1.0
C6 A:07G1 3.6 24.2 1.0
C2 A:07G1 3.7 24.1 1.0
CB A:HIS96 3.7 18.5 1.0
O A:HIS96 4.0 16.7 1.0
CG1 A:ILE99 4.0 14.9 1.0
CD2 A:HIS96 4.1 20.6 1.0
C1 A:07G1 4.1 24.3 1.0
CE1 A:HIS96 4.2 20.6 1.0
C A:HIS96 4.2 17.2 1.0
NE2 A:HIS96 4.5 21.3 1.0
N A:HIS96 4.5 19.3 1.0
CD1 A:TYR100 4.7 18.8 1.0
O A:VAL93 4.8 22.0 1.0
CE1 A:TYR100 4.9 19.9 1.0
CA A:ILE99 4.9 15.2 1.0
O A:GLU95 4.9 20.5 1.0
C7 A:07G1 4.9 24.7 1.0
CG A:LEU54 5.0 21.1 1.0

Fluorine binding site 2 out of 2 in 3tu1

Go back to Fluorine Binding Sites List in 3tu1
Fluorine binding site 2 out of 2 in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:24.9
occ:1.00
F2 A:07G1 0.0 24.9 1.0
C5 A:07G1 1.3 24.0 1.0
C4 A:07G1 2.3 23.4 1.0
C6 A:07G1 2.4 24.2 1.0
F1 A:07G1 2.7 22.5 1.0
CD2 A:LEU54 3.0 21.4 1.0
CE1 A:TYR100 3.5 19.9 1.0
O A:HOH134 3.5 27.5 1.0
C3 A:07G1 3.6 23.7 1.0
C1 A:07G1 3.6 24.3 1.0
CG A:LEU54 3.9 21.1 1.0
CD2 A:HIS96 4.0 20.6 1.0
CD1 A:TYR100 4.1 18.8 1.0
CD1 A:LEU54 4.1 21.2 1.0
C2 A:07G1 4.1 24.1 1.0
CG A:HIS96 4.2 19.6 1.0
CB A:LEU54 4.3 20.1 1.0
CB A:HIS96 4.5 18.5 1.0
CZ A:TYR100 4.5 20.9 1.0
NE2 A:HIS96 4.6 21.3 1.0
O A:HOH182 4.6 33.5 1.0
OH A:TYR100 4.7 22.5 1.0
ND1 A:HIS96 4.9 20.5 1.0
CG1 A:ILE19 5.0 24.6 1.0

Reference:

Y.Huang, S.Wolf, D.Koes, G.M.Popowicz, C.J.Camacho, T.A.Holak, A.Domling. Exhaustive Fluorine Scanning Toward Potent P53-MDM2 Antagonists. Chemmedchem V. 7 49 2012.
ISSN: ISSN 1860-7179
PubMed: 21954050
DOI: 10.1002/CMDC.201100428
Page generated: Sun Dec 13 11:56:00 2020

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