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Fluorine in PDB 2vtn: Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H- Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.

Enzymatic activity of Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H- Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.

All present enzymatic activity of Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H- Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.:
2.7.11.1; 2.7.11.22;

Protein crystallography data

The structure of Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H- Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design., PDB code: 2vtn was solved by P.G.Wyatt, A.J.Woodhead, J.A.Boulstridge, V.Berdini, M.G.Carr, D.M.Cross, D.Danillon, D.J.Davis, L.A.Devine, T.R.Early, R.E.Feltell, E.J.Lewis, R.L.Mcmenamin, E.F.Navarro, M.A.O'brien, M.O'reilly, M.Reule, G.Saxty, L.C.A.Seavers, D.Smith, M.S.Squires, G.Trewartha, M.T.Walker, A.J.Woolford, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.84 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.513, 71.956, 71.690, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 25.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H- Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. (pdb code 2vtn). 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 Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H- Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design., PDB code: 2vtn:

Fluorine binding site 1 out of 1 in 2vtn

Go back to Fluorine Binding Sites List in 2vtn
Fluorine binding site 1 out of 1 in the Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H- Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H- Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1299

b:54.7
occ:1.00
 F18 A:LZ71299 0.0 54.7 1.0
C17 A:LZ71299 1.3 48.2 1.0
C16 A:LZ71299 2.3 47.4 1.0
C19 A:LZ71299 2.4 47.8 1.0
O A:HOH2041 3.6 46.2 1.0
C15 A:LZ71299 3.6 51.8 1.0
C20 A:LZ71299 3.6 49.4 1.0
O A:HIS84 3.7 27.9 1.0
C14 A:LZ71299 4.1 48.0 1.0
NE2 A:GLN85 4.1 69.4 1.0
CD A:LYS89 4.2 58.4 1.0
CA A:GLN85 4.2 29.5 1.0
NZ A:LYS89 4.4 89.6 1.0
C A:HIS84 4.5 30.1 1.0
CE A:LYS89 4.5 77.1 1.0
N A:ASP86 4.7 29.1 1.0
OD2 A:ASP86 4.8 40.4 1.0
N A:GLN85 4.8 30.2 1.0
CB A:GLN85 4.9 31.4 1.0
C A:GLN85 5.0 30.6 1.0

Reference:

P.G.Wyatt, A.J.Woodhead, V.Berdini, J.A.Boulstridge, M.G.Carr, D.M.Cross, D.J.Davis, L.A.Devine, T.R.Early, R.E.Feltell, E.J.Lewis, R.L.Mcmenamin, E.F.Navarro, M.A.O'brien, M.O'reilly, M.Reule, G.Saxty, L.C.A.Seavers, D.Smith, M.S.Squires, G.Trewartha, M.T.Walker, A.J.Woolford. Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino) -1H-Pyrazole-3-Carboxamide (AT7519), A Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem. V. 51 4986 2008.
ISSN: ISSN 0022-2623
PubMed: 18656911
DOI: 10.1021/JM800382H
Page generated: Wed Jul 31 16:18:43 2024

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