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Chlorine in PDB 2vtj: 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: 2vtj 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) 29.92 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.643, 72.107, 72.332, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 26.2

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 2vtj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine 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: 2vtj:

Chlorine binding site 1 out of 1 in 2vtj

Go back to Chlorine Binding Sites List in 2vtj
Chlorine 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 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:Cl1300

b:36.4
occ:1.00
 CL1 A:LZ41300 0.0 36.4 1.0
C14 A:LZ41300 1.7 31.6 1.0
N16 A:LZ41300 2.6 37.0 1.0
C13 A:LZ41300 2.7 31.2 1.0
O A:HOH2070 3.7 48.8 1.0
CB A:PHE80 3.8 25.8 1.0
C10 A:LZ41300 3.8 37.0 1.0
CB A:ALA31 3.9 29.2 1.0
CG A:PHE80 3.9 26.2 1.0
N12 A:LZ41300 3.9 35.6 1.0
CD2 A:PHE80 4.0 28.1 1.0
CG1 A:VAL64 4.1 26.8 1.0
CB A:ALA144 4.2 23.8 1.0
CD1 A:LEU134 4.2 32.3 1.0
C11 A:LZ41300 4.4 39.0 1.0
O A:GLU81 4.6 30.1 1.0
CD1 A:PHE80 4.6 28.9 1.0
O A:HOH2065 4.8 65.8 1.0
CE2 A:PHE80 4.8 29.8 1.0
N9 A:LZ41300 4.9 37.0 1.0
CB A:VAL64 4.9 28.9 1.0
CG2 A:VAL64 5.0 29.5 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: Sat Jul 20 12:14:17 2024

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