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Chlorine in PDB 2x39: Structure of 4-Amino-N-(4-Chlorobenzyl)-1-(7H-Pyrrolo(2,3-D) Pyrimidin-4-Yl)Piperidine-4-Carboxamide Bound to Pkb

Enzymatic activity of Structure of 4-Amino-N-(4-Chlorobenzyl)-1-(7H-Pyrrolo(2,3-D) Pyrimidin-4-Yl)Piperidine-4-Carboxamide Bound to Pkb

All present enzymatic activity of Structure of 4-Amino-N-(4-Chlorobenzyl)-1-(7H-Pyrrolo(2,3-D) Pyrimidin-4-Yl)Piperidine-4-Carboxamide Bound to Pkb:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Structure of 4-Amino-N-(4-Chlorobenzyl)-1-(7H-Pyrrolo(2,3-D) Pyrimidin-4-Yl)Piperidine-4-Carboxamide Bound to Pkb, PDB code: 2x39 was solved by T.G.Davies, T.Mchardy, J.J.Caldwell, K.M.Cheung, L.J.Hunter, K.Taylor, M.Rowlands, R.Ruddle, A.Henley, A.D.Brandon, M.Valenti, L.Fazal, L.Seavers, F.I.Raynaud, S.A.Eccles, G.W.Aherne, M.D.Garrett, I.Collins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.94 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.273, 60.518, 132.592, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 22.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of 4-Amino-N-(4-Chlorobenzyl)-1-(7H-Pyrrolo(2,3-D) Pyrimidin-4-Yl)Piperidine-4-Carboxamide Bound to Pkb (pdb code 2x39). 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 Structure of 4-Amino-N-(4-Chlorobenzyl)-1-(7H-Pyrrolo(2,3-D) Pyrimidin-4-Yl)Piperidine-4-Carboxamide Bound to Pkb, PDB code: 2x39:

Chlorine binding site 1 out of 1 in 2x39

Go back to Chlorine Binding Sites List in 2x39
Chlorine binding site 1 out of 1 in the Structure of 4-Amino-N-(4-Chlorobenzyl)-1-(7H-Pyrrolo(2,3-D) Pyrimidin-4-Yl)Piperidine-4-Carboxamide Bound to Pkb


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of 4-Amino-N-(4-Chlorobenzyl)-1-(7H-Pyrrolo(2,3-D) Pyrimidin-4-Yl)Piperidine-4-Carboxamide Bound to Pkb within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1480

b:81.0
occ:1.00
 CL1 A:X391480 0.0 81.0 1.0
C18 A:X391480 1.7 61.0 1.0
C20 A:X391480 2.7 58.9 1.0
C17 A:X391480 2.7 52.4 1.0
CG A:LYS181 3.4 25.8 1.0
CD2 A:LEU183 3.5 27.0 1.0
CD A:LYS181 3.5 29.1 1.0
CA A:GLY164 3.5 37.9 1.0
C A:GLY164 3.6 37.6 1.0
N A:GLY164 3.8 39.0 1.0
CE A:LYS181 3.9 38.1 1.0
O A:GLY164 3.9 34.9 1.0
C21 A:X391480 4.0 53.4 1.0
N A:LYS165 4.0 37.0 1.0
C16 A:X391480 4.0 45.8 1.0
C A:PHE163 4.2 44.8 1.0
O A:PHE163 4.2 45.5 1.0
NZ A:LYS181 4.5 41.4 1.0
C15 A:X391480 4.5 42.9 1.0
O A:LYS165 4.7 27.9 1.0
CA A:LYS165 4.7 37.5 1.0
CG2 A:VAL166 4.8 20.3 1.0
CB A:LYS181 4.8 22.5 1.0
C A:LYS165 4.8 31.2 1.0
O A:ILE182 4.9 25.1 1.0
CG A:LEU183 4.9 27.2 1.0

Reference:

T.Mchardy, J.J.Caldwell, K.M.Cheung, L.J.Hunter, K.Taylor, M.Rowlands, R.Ruddle, A.Henley, A.De Haven Brandon, M.Valenti, T.G.Davies, L.Fazal, L.Seavers, F.I.Raynaud, S.A.Eccles, G.W.Aherne, M.D.Garrett, I.Collins. Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin- 4-Yl)Piperidine-4-Carboxamides As Selective, Orally Active Inhibitors of Protein Kinase B (Akt). J.Med.Chem. V. 53 2239 2010.
ISSN: ISSN 0022-2623
PubMed: 20151677
DOI: 10.1021/JM901788J
Page generated: Sat Jul 20 13:29:10 2024

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