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Fluorine in PDB 5vi9: Crystal Structure of Protein Kinase A in Complex with the Pki Peptide and Aminobenzothiazole Based Inhibitors

Enzymatic activity of Crystal Structure of Protein Kinase A in Complex with the Pki Peptide and Aminobenzothiazole Based Inhibitors

All present enzymatic activity of Crystal Structure of Protein Kinase A in Complex with the Pki Peptide and Aminobenzothiazole Based Inhibitors:
2.7.11.11;

Protein crystallography data

The structure of Crystal Structure of Protein Kinase A in Complex with the Pki Peptide and Aminobenzothiazole Based Inhibitors, PDB code: 5vi9 was solved by R.A.Judge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.18 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.558, 72.855, 77.806, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 25.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Protein Kinase A in Complex with the Pki Peptide and Aminobenzothiazole Based Inhibitors (pdb code 5vi9). 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 Crystal Structure of Protein Kinase A in Complex with the Pki Peptide and Aminobenzothiazole Based Inhibitors, PDB code: 5vi9:

Fluorine binding site 1 out of 1 in 5vi9

Go back to Fluorine Binding Sites List in 5vi9
Fluorine binding site 1 out of 1 in the Crystal Structure of Protein Kinase A in Complex with the Pki Peptide and Aminobenzothiazole Based Inhibitors


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 Protein Kinase A in Complex with the Pki Peptide and Aminobenzothiazole Based Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:44.0
occ:1.00
 F A:9D4401 0.0 44.0 1.0
C A:9D4401 1.3 43.4 1.0
C18 A:9D4401 2.4 41.2 1.0
C1 A:9D4401 2.4 43.9 1.0
N A:ARG57 3.0 37.7 1.0
C A:GLY56 3.1 41.9 1.0
O A:GLY56 3.4 41.8 1.0
CA A:ARG57 3.4 37.5 1.0
C A:ARG57 3.5 37.8 1.0
O A:ARG57 3.5 34.6 1.0
C17 A:9D4401 3.6 42.3 1.0
CD2 A:LEU75 3.6 36.6 1.0
CA A:GLY56 3.6 37.1 1.0
C2 A:9D4401 3.7 43.6 1.0
CG2 A:VAL58 4.1 36.3 1.0
C16 A:9D4401 4.1 42.6 1.0
N A:VAL58 4.1 34.5 1.0
O A:ILE74 4.1 32.8 1.0
N A:GLY56 4.3 36.5 1.0
N A:GLY53 4.8 42.1 1.0
N A:ILE74 4.9 29.4 1.0
CD A:LYS73 4.9 55.7 1.0
CG A:LYS73 4.9 45.4 1.0
C3 A:9D4401 5.0 41.9 1.0
CB A:ARG57 5.0 38.3 1.0
CA A:VAL58 5.0 33.6 1.0
CB A:LYS73 5.0 33.6 1.0

Reference:

R.A.Judge, A.Vasudevan, V.E.Scott, G.H.Simler, S.D.Pratt, M.T.Namovic, C.B.Putman, A.Aguirre, V.S.Stoll, M.Mamo, S.I.Swann, S.C.Cassar, C.R.Faltynek, K.L.Kage, J.M.Boyce-Rustay, A.D.Hobson. Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 By Using Protein Kinase A As A Structure Surrogate. Chembiochem V. 19 613 2018.
ISSN: ESSN 1439-7633
PubMed: 29314498
DOI: 10.1002/CBIC.201700547
Page generated: Thu Aug 1 16:07:42 2024

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