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Fluorine in PDB 6oql: CDK6 in Complex with CPD13 (R)-5-Fluoro-4-(4-Methyl-5,6,7,8- Tetrahydro-4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1- Yl)Pyridin-2-Yl)Pyrimidin-2-Amine

Enzymatic activity of CDK6 in Complex with CPD13 (R)-5-Fluoro-4-(4-Methyl-5,6,7,8- Tetrahydro-4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1- Yl)Pyridin-2-Yl)Pyrimidin-2-Amine

All present enzymatic activity of CDK6 in Complex with CPD13 (R)-5-Fluoro-4-(4-Methyl-5,6,7,8- Tetrahydro-4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1- Yl)Pyridin-2-Yl)Pyrimidin-2-Amine:
2.7.11.22;

Protein crystallography data

The structure of CDK6 in Complex with CPD13 (R)-5-Fluoro-4-(4-Methyl-5,6,7,8- Tetrahydro-4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1- Yl)Pyridin-2-Yl)Pyrimidin-2-Amine, PDB code: 6oql was solved by J.M.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.26 / 2.71
Space group I 4
Cell size a, b, c (Å), α, β, γ (°) 101.668, 101.668, 60.113, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 25.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CDK6 in Complex with CPD13 (R)-5-Fluoro-4-(4-Methyl-5,6,7,8- Tetrahydro-4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1- Yl)Pyridin-2-Yl)Pyrimidin-2-Amine (pdb code 6oql). 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 CDK6 in Complex with CPD13 (R)-5-Fluoro-4-(4-Methyl-5,6,7,8- Tetrahydro-4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1- Yl)Pyridin-2-Yl)Pyrimidin-2-Amine, PDB code: 6oql:

Fluorine binding site 1 out of 1 in 6oql

Go back to Fluorine Binding Sites List in 6oql
Fluorine binding site 1 out of 1 in the CDK6 in Complex with CPD13 (R)-5-Fluoro-4-(4-Methyl-5,6,7,8- Tetrahydro-4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1- Yl)Pyridin-2-Yl)Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK6 in Complex with CPD13 (R)-5-Fluoro-4-(4-Methyl-5,6,7,8- Tetrahydro-4H-Pyrazolo[1,5-A]Azepin-3-Yl)-N-(5-(4-Methylpiperazin-1- Yl)Pyridin-2-Yl)Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:0.5
occ:1.00
 F A:N1A4000 0.0 0.5 1.0
C10 A:N1A4000 1.4 0.9 1.0
C11 A:N1A4000 2.3 0.4 1.0
C9 A:N1A4000 2.5 0.2 1.0
C8 A:N1A4000 2.8 99.1 1.0
C7 A:N1A4000 3.0 0.6 1.0
CB A:PHE98 3.5 0.2 1.0
N2 A:N1A4000 3.6 0.0 1.0
CG2 A:VAL77 3.6 91.3 1.0
N3 A:N1A4000 3.6 90.7 1.0
CB A:ALA41 3.7 0.4 1.0
CG A:PHE98 3.9 0.6 1.0
CG1 A:VAL77 4.0 89.9 1.0
C12 A:N1A4000 4.0 0.1 1.0
CD2 A:PHE98 4.0 92.7 1.0
N1 A:N1A4000 4.1 0.2 1.0
CB A:ALA162 4.2 94.1 1.0
CD1 A:LEU152 4.2 0.5 1.0
O A:GLU99 4.2 0.2 1.0
CB A:VAL77 4.3 89.8 1.0
C6 A:N1A4000 4.4 0.4 1.0
CD1 A:PHE98 4.7 0.7 1.0
N A:N1A4000 4.9 99.9 1.0
CA A:PHE98 4.9 0.1 1.0
CE2 A:PHE98 5.0 0.9 1.0

Reference:

J.M.Murray, J.M.Murray. N/A N/A.
Page generated: Thu Aug 1 23:53:35 2024

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