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Zinc in PDB 3wf6: Crystal Structure of S6K1 Kinase Domain in Complex with A Pyrazolopyrimidine Derivative 4-[4-(1H-Indol-3-Yl)-3,6- Dihydropyridin-1(2H)-Yl]-1H-Pyrazolo[3,4-D]Pyrimidine

Enzymatic activity of Crystal Structure of S6K1 Kinase Domain in Complex with A Pyrazolopyrimidine Derivative 4-[4-(1H-Indol-3-Yl)-3,6- Dihydropyridin-1(2H)-Yl]-1H-Pyrazolo[3,4-D]Pyrimidine

All present enzymatic activity of Crystal Structure of S6K1 Kinase Domain in Complex with A Pyrazolopyrimidine Derivative 4-[4-(1H-Indol-3-Yl)-3,6- Dihydropyridin-1(2H)-Yl]-1H-Pyrazolo[3,4-D]Pyrimidine:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of S6K1 Kinase Domain in Complex with A Pyrazolopyrimidine Derivative 4-[4-(1H-Indol-3-Yl)-3,6- Dihydropyridin-1(2H)-Yl]-1H-Pyrazolo[3,4-D]Pyrimidine, PDB code: 3wf6 was solved by H.Niwa, M.Shirouzu, S.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.54 / 2.03
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 69.073, 69.073, 144.983, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 26.5

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of S6K1 Kinase Domain in Complex with A Pyrazolopyrimidine Derivative 4-[4-(1H-Indol-3-Yl)-3,6- Dihydropyridin-1(2H)-Yl]-1H-Pyrazolo[3,4-D]Pyrimidine (pdb code 3wf6). 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 Crystal Structure of S6K1 Kinase Domain in Complex with A Pyrazolopyrimidine Derivative 4-[4-(1H-Indol-3-Yl)-3,6- Dihydropyridin-1(2H)-Yl]-1H-Pyrazolo[3,4-D]Pyrimidine, PDB code: 3wf6:

Zinc binding site 1 out of 1 in 3wf6

Go back to Zinc Binding Sites List in 3wf6
Zinc binding site 1 out of 1 in the Crystal Structure of S6K1 Kinase Domain in Complex with A Pyrazolopyrimidine Derivative 4-[4-(1H-Indol-3-Yl)-3,6- Dihydropyridin-1(2H)-Yl]-1H-Pyrazolo[3,4-D]Pyrimidine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of S6K1 Kinase Domain in Complex with A Pyrazolopyrimidine Derivative 4-[4-(1H-Indol-3-Yl)-3,6- Dihydropyridin-1(2H)-Yl]-1H-Pyrazolo[3,4-D]Pyrimidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:79.6
occ:1.00
 ND1 A:HIS251 2.0 71.5 1.0
ND1 A:HIS245 2.2 98.7 1.0
SG A:CYS254 2.3 80.0 1.0
SG A:CYS240 2.4 69.1 1.0
CE1 A:HIS251 2.7 89.6 1.0
CE1 A:HIS245 3.0 92.1 1.0
CG A:HIS245 3.1 0.2 1.0
CB A:CYS254 3.1 90.6 1.0
CG A:HIS251 3.2 71.6 1.0
CB A:CYS240 3.4 76.6 1.0
CB A:HIS245 3.5 99.0 1.0
CB A:HIS251 3.8 78.4 1.0
NE2 A:HIS251 3.9 85.7 1.0
CA A:HIS245 3.9 0.5 1.0
NE2 A:HIS245 4.0 0.3 1.0
CD2 A:HIS245 4.1 0.8 1.0
CD2 A:HIS251 4.1 71.1 1.0
CA A:HIS251 4.4 90.8 1.0
CB A:GLU242 4.4 73.9 1.0
CA A:CYS254 4.6 83.2 1.0
N A:ASP246 4.7 0.9 1.0
O A:ILE244 4.7 86.7 1.0
C A:HIS245 4.8 0.0 1.0
CG A:GLU242 4.8 68.0 1.0
O A:HIS251 4.8 86.1 1.0
CA A:CYS240 4.8 78.7 1.0
N A:HIS245 4.9 98.7 1.0

Reference:

H.Niwa, J.Mikuni, S.Sasaki, Y.Tomabechi, K.Honda, M.Ikeda, N.Ohsawa, M.Wakiyama, N.Handa, M.Shirouzu, T.Honma, A.Tanaka, S.Yokoyama. Crystal Structures of the S6K1 Kinase Domain in Complexes with Inhibitors J.Struct.Funct.Genom. V. 15 153 2014.
ISSN: ISSN 1345-711X
PubMed: 25078151
DOI: 10.1007/S10969-014-9188-8
Page generated: Sat Oct 26 18:04:50 2024

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