Chlorine in PDB 2vo7: Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine

All present enzymatic activity of Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine:
2.7.11.11;

The structure of Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine, PDB code: 2vo7 was solved by J.J.Caldwell, T.G.Davies, A.Donald, T.Mchardy, M.G.Rowlands, G.W.Aherne, L.K.Hunter, K.Taylor, R.Ruddle, F.I.Raynaud, M.Verdonk, P.Workman, M.D.Garrett, I.Collins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.36 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.488, 75.143, 80.203, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 24.1

The binding sites of Chlorine atom in the Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine (pdb code 2vo7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine, PDB code: 2vo7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1351 b:75.3 occ:1.00 CL1 A:M051351 0.0 75.3 1.0 C12 A:M051351 1.7 72.8 1.0 C11 A:M051351 2.7 71.7 1.0 C14 A:M051351 2.7 73.3 1.0 OE1 A:GLN307 3.4 47.1 1.0 C10 A:M051351 4.0 69.1 1.0 C15 A:M051351 4.0 71.2 1.0 C9 A:M051351 4.5 68.0 1.0 CD A:GLN307 4.6 43.7 1.0

Chlorine binding site 2 out of 2 in the Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Pka Complexed with 4-(4-Chlorobenzyl)-1-(7H- Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin-4-Ylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1352 b:47.4 occ:1.00 CL1 A:M051352 0.0 47.4 1.0 C12 A:M051352 1.7 44.3 1.0 C14 A:M051352 2.7 38.5 1.0 C11 A:M051352 2.7 40.6 1.0 H14 A:M051352 2.9 39.4 1.0 H11 A:M051352 2.9 41.2 1.0 O A:HOH2186 3.6 45.4 1.0 O I:HOH2024 3.8 25.0 1.0 C15 A:M051352 4.0 35.7 1.0 C10 A:M051352 4.0 38.9 1.0 OD1 A:ASP184 4.4 25.1 1.0 C9 A:M051352 4.5 32.6 1.0 OD2 A:ASP184 4.6 32.4 1.0 CG A:ASP184 4.6 30.7 1.0 CA A:GLY52 4.8 39.3 1.0 O A:HOH2187 4.8 36.5 1.0 H15 A:M051352 4.9 35.6 1.0 H10 A:M051352 4.9 37.6 1.0

J.J.Caldwell, T.G.Davies, A.Donald, T.Mchardy, M.G.Rowlands, G.W.Aherne, L.K.Hunter, K.Taylor, R.Ruddle, F.I.Raynaud, M.Verdonk, P.Workman, M.D.Garrett, I.Collins. Identification of 4-(4-Aminopiperidin-1-Yl)-7H- Pyrrolo[2,3-D]Pyrimidines As Selective Inhibitors of Protein Kinase B Through Fragment Elaboration. J.Med.Chem. V. 51 2147 2008.
ISSN: ISSN 0022-2623
PubMed: 18345609
DOI: 10.1021/JM701437D