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Fluorine in PDB 7ba5: Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi

Protein crystallography data

The structure of Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba5 was solved by E.Sijbesma, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.17 / 1.45
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 81.382, 111.716, 62.135, 90, 90, 90
R / Rfree (%) 18.9 / 20.1

Other elements in 7ba5:

The structure of Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba5:

Fluorine binding site 1 out of 1 in 7ba5

Go back to Fluorine Binding Sites List in 7ba5
Fluorine binding site 1 out of 1 in the Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:38.7
occ:1.00
F A:T5T304 0.0 38.7 1.0
C5 A:T5T304 1.3 35.4 1.0
C4 A:T5T304 2.4 27.6 1.0
C6 A:T5T304 2.4 28.5 1.0
CE A:LYS122 3.0 17.4 1.0
NZ A:LYS122 3.0 18.6 1.0
O A:HOH563 3.1 36.9 1.0
CD A:LYS122 3.4 15.6 1.0
C3 A:T5T304 3.6 26.3 1.0
C7 A:T5T304 3.6 27.4 1.0
CE1 A:PHE119 3.7 26.8 1.0
O B:HOH601 3.7 30.9 1.0
C2 A:T5T304 4.1 33.9 1.0
CD1 A:PHE119 4.2 24.1 1.0
OXT B:VAL595 4.2 33.4 1.0
CZ A:PHE119 4.3 23.8 1.0
CG2 B:VAL595 4.4 20.8 1.0
O B:VAL595 4.5 22.6 1.0
C B:VAL595 4.6 24.0 1.0
CG A:LYS122 4.7 14.3 1.0
O A:HOH422 5.0 32.6 1.0

Reference:

E.Sijbesma, K.K.Hallenbeck, S.A.Andrei, R.R.Rust, J.M.C.Adriaans, L.Brunsveld, M.R.Arkin, C.Ottmann. Exploration of A 14-3-3 Ppi Pocket By Covalent Fragments As Stabilizers. Acs Med.Chem.Lett. V. 12 976 2021.
ISSN: ISSN 1948-5875
PubMed: 34136078
DOI: 10.1021/ACSMEDCHEMLETT.1C00088
Page generated: Fri Aug 2 05:57:17 2024

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