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Zinc in PDB 8bjt: Structure of Human PLK1 in Complex with 2-Allyl-1-[6-(1-Hydroxy-1- Methyl-Ethyl)-Pyridin-2-Yl]-6-[4-(4-Methyl-Piperazin-1-Yl)- Phenylamino]-1,2-Dihydro-Pyrazolo[3,4-D]Pyrimidin-3-One

Enzymatic activity of Structure of Human PLK1 in Complex with 2-Allyl-1-[6-(1-Hydroxy-1- Methyl-Ethyl)-Pyridin-2-Yl]-6-[4-(4-Methyl-Piperazin-1-Yl)- Phenylamino]-1,2-Dihydro-Pyrazolo[3,4-D]Pyrimidin-3-One

All present enzymatic activity of Structure of Human PLK1 in Complex with 2-Allyl-1-[6-(1-Hydroxy-1- Methyl-Ethyl)-Pyridin-2-Yl]-6-[4-(4-Methyl-Piperazin-1-Yl)- Phenylamino]-1,2-Dihydro-Pyrazolo[3,4-D]Pyrimidin-3-One:
2.7.11.21;

Protein crystallography data

The structure of Structure of Human PLK1 in Complex with 2-Allyl-1-[6-(1-Hydroxy-1- Methyl-Ethyl)-Pyridin-2-Yl]-6-[4-(4-Methyl-Piperazin-1-Yl)- Phenylamino]-1,2-Dihydro-Pyrazolo[3,4-D]Pyrimidin-3-One, PDB code: 8bjt was solved by D.Musil, L.Liu-Bujalski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.29 / 2.19
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 66.932, 66.932, 154.963, 90, 90, 120
R / Rfree (%) 20 / 25.5

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human PLK1 in Complex with 2-Allyl-1-[6-(1-Hydroxy-1- Methyl-Ethyl)-Pyridin-2-Yl]-6-[4-(4-Methyl-Piperazin-1-Yl)- Phenylamino]-1,2-Dihydro-Pyrazolo[3,4-D]Pyrimidin-3-One (pdb code 8bjt). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Structure of Human PLK1 in Complex with 2-Allyl-1-[6-(1-Hydroxy-1- Methyl-Ethyl)-Pyridin-2-Yl]-6-[4-(4-Methyl-Piperazin-1-Yl)- Phenylamino]-1,2-Dihydro-Pyrazolo[3,4-D]Pyrimidin-3-One, PDB code: 8bjt:

Zinc binding site 1 out of 1 in 8bjt

Go back to Zinc Binding Sites List in 8bjt
Zinc binding site 1 out of 1 in the Structure of Human PLK1 in Complex with 2-Allyl-1-[6-(1-Hydroxy-1- Methyl-Ethyl)-Pyridin-2-Yl]-6-[4-(4-Methyl-Piperazin-1-Yl)- Phenylamino]-1,2-Dihydro-Pyrazolo[3,4-D]Pyrimidin-3-One


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human PLK1 in Complex with 2-Allyl-1-[6-(1-Hydroxy-1- Methyl-Ethyl)-Pyridin-2-Yl]-6-[4-(4-Methyl-Piperazin-1-Yl)- Phenylamino]-1,2-Dihydro-Pyrazolo[3,4-D]Pyrimidin-3-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn403

b:43.4
occ:1.00
 SG A:CYS212 2.2 59.0 1.0
NE2 A:HIS93 2.3 47.2 1.0
O A:HOH514 2.8 18.9 1.0
CE1 A:HIS93 3.1 47.4 1.0
CD2 A:HIS93 3.2 45.9 1.0
CB A:CYS212 3.3 49.4 1.0
ND1 A:HIS93 4.1 46.8 1.0
CG A:HIS93 4.2 44.6 1.0
CE A:LYS97 4.4 48.0 1.0
NZ A:LYS97 4.4 49.5 1.0
CA A:CYS212 4.6 46.5 1.0
NE2 A:GLN94 4.8 56.4 1.0

Reference:

S.Guler, A.Crespo, M.C.Dipotto, R.Caldwell, B.Doerfel, N.Grossmann, K.Ho, B.Huck, C.C.V.Jones, R.Lan, D.Musil, J.Potnick, H.Schilke, B.Sherer, S.Simon, C.Sirrenberg, Z.Zhang, L.Liu-Bujalski. Selective WEE1 Inhibitors Led to Antitumor Activity in Vitro and Correlated with Myelosuppression To Be Published.
Page generated: Wed Oct 30 18:21:39 2024

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