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Chlorine in PDB 2vo3: Structure of Pka-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine

Enzymatic activity of Structure of Pka-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine

All present enzymatic activity of Structure of Pka-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine:
2.7.11.11;

Protein crystallography data

The structure of Structure of Pka-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine, PDB code: 2vo3 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) 33.18 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.124, 74.477, 79.933, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 24.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Pka-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine (pdb code 2vo3). 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-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine, PDB code: 2vo3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 2vo3

Go back to Chlorine Binding Sites List in 2vo3
Chlorine binding site 1 out of 2 in the Structure of Pka-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine


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-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1351

b:16.2
occ:1.00
 O A:HOH2109 3.1 16.6 1.0
N A:ASP184 3.2 14.1 1.0
NZ A:LYS72 3.3 17.2 1.0
C3 A:M041352 3.6 13.0 1.0
CA A:ASP184 3.7 14.6 1.0
C2 A:M041352 3.7 15.3 1.0
CE A:LYS72 3.8 24.4 1.0
C23 A:M041352 3.9 17.7 1.0
CB A:THR183 4.1 13.5 1.0
CD A:LYS72 4.1 24.5 1.0
O A:HOH2125 4.2 13.1 1.0
CG A:ASP184 4.2 16.5 1.0
CE A:MET120 4.2 19.4 1.0
OD2 A:ASP184 4.2 14.0 1.0
C A:THR183 4.4 13.8 1.0
OD1 A:ASP184 4.5 16.6 1.0
OE2 A:GLU91 4.5 20.7 1.0
CB A:ASP184 4.6 15.6 1.0
SD A:MET120 4.6 20.4 1.0
C10 A:M041352 4.6 18.9 1.0
CA A:THR183 4.6 15.7 1.0
N1 A:M041352 4.7 13.4 1.0
OG1 A:THR183 4.7 12.9 1.0
CG2 A:VAL57 4.8 15.6 1.0
C22 A:M041352 4.8 16.8 1.0
N A:PHE185 4.8 13.9 1.0
C A:ASP184 4.8 14.5 1.0
C24 A:M041352 4.9 15.9 1.0
O A:HOH2189 4.9 21.9 1.0
C11 A:M041352 4.9 19.2 1.0
CG2 A:THR183 5.0 18.2 1.0

Chlorine binding site 2 out of 2 in 2vo3

Go back to Chlorine Binding Sites List in 2vo3
Chlorine binding site 2 out of 2 in the Structure of Pka-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine


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-Pkb Chimera Complexed with C-(4-(4- Chlorophenyl)-1-(7H-Pyrrolo(2,3-D)Pyrimidin-4-Yl)Piperidin- 4-Yl)Methylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1352

b:23.9
occ:1.00
 CL1 A:M041352 0.0 23.9 1.0
C12 A:M041352 1.7 19.9 1.0
C11 A:M041352 2.7 19.2 1.0
C14 A:M041352 2.7 16.7 1.0
CD2 A:LEU74 3.3 13.5 1.0
O A:HOH2062 3.6 26.2 1.0
C A:GLY55 3.6 22.5 1.0
CD A:LYS72 3.7 24.5 1.0
N A:ARG56 3.7 19.4 1.0
O A:GLY55 3.8 19.2 1.0
CA A:GLY55 3.9 21.7 1.0
C10 A:M041352 4.0 18.9 1.0
C15 A:M041352 4.0 18.1 1.0
CG A:LYS72 4.1 19.0 1.0
N A:GLY55 4.1 21.9 1.0
CA A:ARG56 4.2 21.8 1.0
O A:HOH2024 4.3 32.0 1.0
O A:HOH2075 4.3 32.1 1.0
N A:GLY52 4.3 25.2 1.0
C A:ARG56 4.3 21.0 1.0
CA A:GLY52 4.4 22.9 1.0
O A:ARG56 4.4 20.9 1.0
C9 A:M041352 4.5 14.1 1.0
CE A:LYS72 4.7 24.4 1.0
CG2 A:VAL57 4.7 15.6 1.0
NZ A:LYS72 4.8 17.2 1.0
O A:ILE73 4.8 15.2 1.0
CG A:LEU74 4.8 19.2 1.0
C A:PHE54 4.9 21.5 1.0
CE2 A:PHE54 5.0 22.5 1.0
N A:VAL57 5.0 16.3 1.0

Reference:

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
Page generated: Sat Jul 20 12:02:23 2024

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