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Fluorine in PDB 2vtq: 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: 2vtq 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) 32.17 / 1.9
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.512, 71.311, 72.101, 90.00, 90.00, 90.00
R / Rfree (%) 20.02 / 24.36

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 2vtq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where 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: 2vtq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2vtq

Go back to Fluorine Binding Sites List in 2vtq
Fluorine binding site 1 out of 2 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:30.8
occ:1.00
 F19 A:LZA1299 0.0 30.8 1.0
C18 A:LZA1299 1.3 27.2 1.0
C17 A:LZA1299 2.4 25.9 1.0
C20 A:LZA1299 2.4 29.8 1.0
C15 A:LZA1299 2.8 24.7 1.0
N14 A:LZA1299 3.0 24.9 1.0
C23 A:LZA1299 3.6 29.7 1.0
C21 A:LZA1299 3.6 35.1 1.0
CD2 A:LEU134 3.7 28.0 1.0
O16 A:LZA1299 3.7 22.8 1.0
O A:GLN131 3.8 31.5 1.0
CB A:ALA144 3.8 20.6 1.0
CA A:ASN132 4.0 21.2 1.0
C13 A:LZA1299 4.0 28.1 1.0
C22 A:LZA1299 4.1 39.1 1.0
O8 A:LZA1299 4.1 30.5 1.0
CG A:LEU134 4.1 25.1 1.0
CD1 A:LEU134 4.1 25.3 1.0
CB A:ASN132 4.2 26.1 1.0
O A:HOH2237 4.3 52.6 1.0
C A:ASN132 4.6 23.3 1.0
C A:GLN131 4.7 29.5 1.0
C9 A:LZA1299 4.7 31.2 1.0
C7 A:LZA1299 4.7 29.0 1.0
F24 A:LZA1299 4.7 32.1 1.0
O A:ASN132 4.8 21.0 1.0
N A:ASN132 4.8 22.9 1.0
C12 A:LZA1299 5.0 23.7 1.0

Fluorine binding site 2 out of 2 in 2vtq

Go back to Fluorine Binding Sites List in 2vtq
Fluorine binding site 2 out of 2 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 2 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:32.1
occ:1.00
 F24 A:LZA1299 0.0 32.1 1.0
C23 A:LZA1299 1.3 29.7 1.0
C17 A:LZA1299 2.3 25.9 1.0
C22 A:LZA1299 2.4 39.1 1.0
C15 A:LZA1299 2.8 24.7 1.0
O16 A:LZA1299 3.0 22.8 1.0
CG2 A:VAL18 3.2 35.1 1.0
CD A:LYS33 3.5 36.3 1.0
O A:HOH2238 3.6 31.4 1.0
C18 A:LZA1299 3.6 27.2 1.0
C21 A:LZA1299 3.6 35.1 1.0
N14 A:LZA1299 3.8 24.9 1.0
CB A:LYS33 3.9 30.5 1.0
O A:HOH2021 3.9 57.1 1.0
CG A:LYS33 4.0 33.1 1.0
CE A:LYS33 4.1 47.9 1.0
C20 A:LZA1299 4.1 29.8 1.0
CG1 A:VAL18 4.2 35.1 1.0
CE2 A:PHE80 4.2 31.9 1.0
CB A:VAL18 4.3 35.0 1.0
OD1 A:ASP145 4.4 41.6 1.0
CD2 A:PHE80 4.5 29.4 1.0
NZ A:LYS33 4.5 54.5 1.0
F19 A:LZA1299 4.7 30.8 1.0
C13 A:LZA1299 4.8 28.1 1.0
CG A:ASP145 4.9 41.5 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 16:19:08 2024

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