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Chlorine in PDB 2vu3: 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: 2vu3 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) 29.76 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.681, 71.516, 72.048, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 24.6

Chlorine Binding Sites:

The binding sites of Chlorine 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 2vu3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine 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: 2vu3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 2vu3

Go back to Chlorine Binding Sites List in 2vu3
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1299

b:40.9
occ:1.00
 CL1 A:LZE1299 0.0 40.9 1.0
C23 A:LZE1299 1.7 26.1 1.0
C22 A:LZE1299 2.7 28.8 1.0
C17 A:LZE1299 2.7 21.8 1.0
C15 A:LZE1299 3.0 20.6 1.0
N14 A:LZE1299 3.2 21.9 1.0
O A:GLN131 3.5 29.1 1.0
O A:HOH2097 3.8 39.5 1.0
O16 A:LZE1299 3.8 21.3 1.0
CB A:ALA144 3.9 18.9 1.0
CD2 A:LEU134 3.9 31.3 1.0
CA A:ASN132 3.9 23.2 0.5
C18 A:LZE1299 4.0 31.1 1.0
C21 A:LZE1299 4.0 35.3 1.0
CA A:ASN132 4.1 22.6 0.5
CB A:ASN132 4.1 20.5 0.5
CG A:LEU134 4.1 25.6 1.0
C13 A:LZE1299 4.2 23.4 1.0
O8 A:LZE1299 4.2 25.9 1.0
O A:HOH2235 4.2 39.8 1.0
CD1 A:LEU134 4.2 23.6 1.0
C A:ASN132 4.5 24.5 1.0
C20 A:LZE1299 4.5 35.7 1.0
OD1 A:ASN132 4.5 29.3 0.5
C A:GLN131 4.6 28.8 1.0
O A:ASN132 4.6 23.1 1.0
C7 A:LZE1299 4.7 25.0 1.0
C9 A:LZE1299 4.8 24.3 1.0
N A:ASN132 4.8 24.3 1.0
CB A:ASP145 5.0 26.9 1.0

Chlorine binding site 2 out of 2 in 2vu3

Go back to Chlorine Binding Sites List in 2vu3
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1299

b:35.1
occ:1.00
 CL7 A:LZE1299 0.0 35.1 1.0
C18 A:LZE1299 1.7 31.1 1.0
C17 A:LZE1299 2.7 21.8 1.0
C20 A:LZE1299 2.7 35.7 1.0
C15 A:LZE1299 3.0 20.6 1.0
O16 A:LZE1299 3.1 21.3 1.0
O A:HOH2027 3.6 42.6 1.0
CD A:LYS33 3.6 29.2 1.0
CG2 A:VAL18 3.6 31.9 1.0
O A:HOH2234 3.7 27.6 1.0
CB A:LYS33 3.7 31.2 1.0
CE2 A:PHE80 3.7 28.7 1.0
N14 A:LZE1299 3.8 21.9 1.0
C23 A:LZE1299 4.0 26.1 1.0
CD2 A:PHE80 4.0 26.2 1.0
C21 A:LZE1299 4.0 35.3 1.0
CG A:LYS33 4.0 27.9 1.0
CG1 A:VAL18 4.3 31.1 1.0
CE A:LYS33 4.4 45.3 1.0
C22 A:LZE1299 4.5 28.8 1.0
CZ A:PHE80 4.6 26.9 1.0
CB A:VAL18 4.6 31.4 1.0
C13 A:LZE1299 4.8 23.4 1.0
CA A:LYS33 4.8 30.1 1.0
NZ A:LYS33 4.9 47.0 1.0
OD1 A:ASP145 4.9 34.3 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: Sat Jul 20 12:14:43 2024

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