Fluorine in PDB 6oqo: CDK6 in Complex with CPD24 N-(5-(6-Ethyl-2,6-Diazaspiro[3.3]Heptan-2- Yl)Pyridin-2-Yl)-5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro-4H- Pyrazolo[1,5-A]Azepin-3-Yl)Pyrimidin-2-Amine

Enzymatic activity of CDK6 in Complex with CPD24 N-(5-(6-Ethyl-2,6-Diazaspiro[3.3]Heptan-2- Yl)Pyridin-2-Yl)-5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro-4H- Pyrazolo[1,5-A]Azepin-3-Yl)Pyrimidin-2-Amine

All present enzymatic activity of CDK6 in Complex with CPD24 N-(5-(6-Ethyl-2,6-Diazaspiro[3.3]Heptan-2- Yl)Pyridin-2-Yl)-5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro-4H- Pyrazolo[1,5-A]Azepin-3-Yl)Pyrimidin-2-Amine:
2.7.11.22;

Protein crystallography data

The structure of CDK6 in Complex with CPD24 N-(5-(6-Ethyl-2,6-Diazaspiro[3.3]Heptan-2- Yl)Pyridin-2-Yl)-5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro-4H- Pyrazolo[1,5-A]Azepin-3-Yl)Pyrimidin-2-Amine, PDB code: 6oqo was solved by J.M.Murray, G.D.L.Boenig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.07 / 1.98
Space group I 4
Cell size a, b, c (Å), α, β, γ (°) 103.335, 103.335, 59.851, 90.00, 90.00, 90.00
R / Rfree (%) 21.6 / 26.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CDK6 in Complex with CPD24 N-(5-(6-Ethyl-2,6-Diazaspiro[3.3]Heptan-2- Yl)Pyridin-2-Yl)-5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro-4H- Pyrazolo[1,5-A]Azepin-3-Yl)Pyrimidin-2-Amine (pdb code 6oqo). 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 CPD24 N-(5-(6-Ethyl-2,6-Diazaspiro[3.3]Heptan-2- Yl)Pyridin-2-Yl)-5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro-4H- Pyrazolo[1,5-A]Azepin-3-Yl)Pyrimidin-2-Amine, PDB code: 6oqo:

Fluorine binding site 1 out of 1 in 6oqo

Go back to Fluorine Binding Sites List in 6oqo
Fluorine binding site 1 out of 1 in the CDK6 in Complex with CPD24 N-(5-(6-Ethyl-2,6-Diazaspiro[3.3]Heptan-2- Yl)Pyridin-2-Yl)-5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro-4H- Pyrazolo[1,5-A]Azepin-3-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 CPD24 N-(5-(6-Ethyl-2,6-Diazaspiro[3.3]Heptan-2- Yl)Pyridin-2-Yl)-5-Fluoro-4-(4-Methyl-5,6,7,8-Tetrahydro-4H- Pyrazolo[1,5-A]Azepin-3-Yl)Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:55.6
occ:1.00
 F34 A:N1J401 0.0 55.6 1.0
C20 A:N1J401 1.4 54.6 1.0
C19 A:N1J401 2.3 53.8 1.0
C21 A:N1J401 2.4 50.5 1.0
C24 A:N1J401 2.8 50.0 1.0
C23 A:N1J401 2.9 49.0 1.0
N18 A:N1J401 3.5 58.4 1.0
N22 A:N1J401 3.6 55.2 1.0
CB A:PHE98 3.6 52.5 1.0
CB A:ALA41 4.0 51.9 1.0
CG A:PHE98 4.0 49.5 1.0
O A:GLU99 4.0 67.8 1.0
CD2 A:PHE98 4.0 53.5 1.0
CG2 A:VAL77 4.0 50.7 1.0
N25 A:N1J401 4.0 47.4 1.0
C17 A:N1J401 4.0 55.8 1.0
CG1 A:VAL77 4.1 66.8 1.0
CD1 A:LEU152 4.1 46.8 1.0
CB A:ALA162 4.3 47.1 1.0
C27 A:N1J401 4.3 48.9 1.0
CB A:VAL77 4.5 48.4 1.0
N26 A:N1J401 4.8 54.4 1.0
O A:HOH517 4.8 73.4 1.0
CD1 A:PHE98 4.9 44.8 1.0
CE2 A:PHE98 5.0 52.7 1.0

Reference:

J.M.Murray, J.M.Murray, G.D.L.Boenig. N/A N/A.
Page generated: Sun Dec 13 13:04:31 2020

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