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Fluorine in PDB 2vtp: 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: 2vtp 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) 32.12 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.569, 71.774, 72.013, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 24.7

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 2vtp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 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: 2vtp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2vtp

Go back to Fluorine Binding Sites List in 2vtp
Fluorine binding site 1 out of 3 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:59.5
occ:1.00
 F1 A:LZ91299 0.0 59.5 1.0
C2 A:LZ91299 1.3 51.2 1.0
C3 A:LZ91299 2.3 47.8 1.0
C26 A:LZ91299 2.4 51.4 1.0
O A:HOH2005 3.4 46.9 1.0
O A:HOH2009 3.5 38.7 1.0
O A:HOH2004 3.6 46.5 1.0
C4 A:LZ91299 3.6 47.8 1.0
C25 A:LZ91299 3.6 51.8 1.0
O A:HOH2054 3.7 37.6 1.0
O A:HIS84 3.8 32.5 1.0
C5 A:LZ91299 4.1 47.5 1.0
CA A:GLN85 4.4 27.4 1.0
CD A:LYS89 4.5 56.4 1.0
OD2 A:ASP86 4.6 39.7 1.0
C A:HIS84 4.6 32.9 1.0
CG A:GLN85 4.7 46.0 1.0
N A:ASP86 4.9 23.4 1.0
N A:GLN85 5.0 29.7 1.0

Fluorine binding site 2 out of 3 in 2vtp

Go back to Fluorine Binding Sites List in 2vtp
Fluorine binding site 2 out of 3 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:47.2
occ:1.00
 F19 A:LZ91299 0.0 47.2 1.0
C18 A:LZ91299 1.3 48.6 1.0
C17 A:LZ91299 2.4 47.7 1.0
C20 A:LZ91299 2.4 51.3 1.0
C15 A:LZ91299 2.8 48.0 1.0
O16 A:LZ91299 3.1 35.9 1.0
CD A:LYS33 3.3 58.7 1.0
OD1 A:ASP145 3.4 50.9 1.0
CG2 A:VAL18 3.5 35.5 1.0
C23 A:LZ91299 3.6 44.2 1.0
C21 A:LZ91299 3.6 52.6 1.0
N14 A:LZ91299 3.7 51.1 1.0
CB A:LYS33 3.8 28.5 1.0
CG A:LYS33 3.8 48.9 1.0
O A:HOH2204 4.0 47.2 1.0
C22 A:LZ91299 4.1 44.2 1.0
CE A:LYS33 4.2 72.3 1.0
CG A:ASP145 4.2 48.9 1.0
OD2 A:ASP145 4.2 58.3 1.0
NZ A:LYS33 4.4 75.7 1.0
CG1 A:VAL18 4.4 37.9 1.0
CD2 A:PHE80 4.4 25.9 1.0
CE2 A:PHE80 4.5 28.1 1.0
CB A:VAL18 4.6 36.7 1.0
F24 A:LZ91299 4.7 44.1 1.0
C13 A:LZ91299 4.8 48.4 1.0
CA A:LYS33 5.0 26.6 1.0

Fluorine binding site 3 out of 3 in 2vtp

Go back to Fluorine Binding Sites List in 2vtp
Fluorine binding site 3 out of 3 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 3 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:44.1
occ:1.00
 F24 A:LZ91299 0.0 44.1 1.0
C23 A:LZ91299 1.3 44.2 1.0
C22 A:LZ91299 2.4 44.2 1.0
C17 A:LZ91299 2.4 47.7 1.0
C15 A:LZ91299 2.9 48.0 1.0
N14 A:LZ91299 3.1 51.1 1.0
CB A:ALA144 3.5 18.7 1.0
C18 A:LZ91299 3.6 48.6 1.0
C21 A:LZ91299 3.6 52.6 1.0
O A:GLN131 3.7 24.2 1.0
O16 A:LZ91299 3.7 35.9 1.0
CA A:ASN132 3.8 21.7 1.0
CD2 A:LEU134 3.9 26.4 1.0
OD2 A:ASP145 4.0 58.3 1.0
CB A:ASN132 4.1 26.5 1.0
C20 A:LZ91299 4.1 51.3 1.0
CD1 A:LEU134 4.1 26.7 1.0
CG A:LEU134 4.2 27.6 1.0
C13 A:LZ91299 4.2 48.4 1.0
O8 A:LZ91299 4.4 44.1 1.0
C A:ASN132 4.5 24.1 1.0
C A:GLN131 4.5 23.9 1.0
N A:ASN132 4.6 21.4 1.0
CG A:ASP145 4.7 48.9 1.0
F19 A:LZ91299 4.7 47.2 1.0
O A:ASN132 4.8 25.2 1.0
CA A:ALA144 4.8 19.5 1.0
C9 A:LZ91299 4.9 47.6 1.0
C7 A:LZ91299 4.9 45.2 1.0
OD1 A:ASP145 5.0 50.9 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 16:18:49 2024

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