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Fluorine in PDB 2x1n: Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design

Enzymatic activity of Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design

All present enzymatic activity of Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design:
2.7.1.37;

Protein crystallography data

The structure of Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design, PDB code: 2x1n was solved by G.Kontopidis, M.J.Andrews, C.Mcinnes, A.Plater, L.Innes, S.Renachowski, A.Cowan, P.M.Fischer, N.A.Mcintyre, G.Griffiths, A.L.Barnett, A.M.Z.Slawin, W.Jackson, M.Thomas, D.I.Zheleva, S.Wang, D.G.Blake, N.J.Westwood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.558, 114.257, 157.277, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 25.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design (pdb code 2x1n). 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 Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design, PDB code: 2x1n:

Fluorine binding site 1 out of 1 in 2x1n

Go back to Fluorine Binding Sites List in 2x1n
Fluorine binding site 1 out of 1 in the Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F4

b:48.1
occ:1.00
 F H:PFF4 0.0 48.1 1.0
CZ H:PFF4 1.4 45.1 1.0
CE1 H:PFF4 2.3 42.2 1.0
CE2 H:PFF4 2.5 40.8 1.0
CD1 H:LEU2 3.2 41.2 1.0
CD1 H:PFF4 3.6 49.2 1.0
CD2 H:PFF4 3.7 44.7 1.0
CB H:LEU2 3.9 46.9 1.0
CD1 D:LEU214 3.9 33.8 1.0
CB D:LEU214 3.9 32.9 1.0
CG H:LEU2 4.1 47.1 1.0
CG H:PFF4 4.2 52.1 1.0
CA D:LEU214 4.2 32.7 1.0
CB D:GLN254 4.2 29.5 1.0
N D:GLN254 4.3 31.6 1.0
CG D:LEU253 4.3 24.2 1.0
CB D:LEU253 4.3 27.9 1.0
CA D:GLN254 4.4 30.5 1.0
O D:MET210 4.4 36.1 1.0
CG D:LEU214 4.4 32.4 1.0
N D:LEU214 4.4 33.6 1.0
CD2 D:LEU253 4.4 22.2 1.0
C D:LEU253 4.7 32.1 1.0
CG D:GLN254 4.7 34.1 1.0
CD2 D:LEU214 4.9 29.2 1.0
OE1 D:GLN254 4.9 44.9 1.0

Reference:

N.A.Mcintyre, C.Mcinnes, G.Griffiths, A.L.Barnett, G.Kontopidis, A.M.Z.Slawin, W.Jackson, M.Thomas, D.I.Zheleva, S.Wang, D.G.Blake, N.J.Westwood, P.M.Fischer. Design, Synthesis, and Evaluation of 2-Methyl- and 2-Amino-N-Aryl-4,5-Dihydrothiazolo[4,5-H]Quinazolin-8-Amines As Ring-Constrained 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Cyclin-Dependent Kinase Inhibitors. J.Med.Chem. V. 53 2136 2010.
ISSN: ISSN 0022-2623
PubMed: 20146435
DOI: 10.1021/JM901660C
Page generated: Sun Dec 13 11:41:24 2020

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