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Calcium in PDB 3vs2: Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine

Enzymatic activity of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine

All present enzymatic activity of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine, PDB code: 3vs2 was solved by M.Kuratani, Y.Tomabechi, H.Niwa, J.L.Parker, N.Handa, S.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.69 / 2.61
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.510, 73.090, 180.960, 90.00, 96.26, 90.00
R / Rfree (%) 22.6 / 27.9

Other elements in 3vs2:

The structure of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine (pdb code 3vs2). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine, PDB code: 3vs2:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 3vs2

Go back to Calcium Binding Sites List in 3vs2
Calcium binding site 1 out of 2 in the Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca602

b:83.4
occ:1.00
 O A:GLU524 2.8 52.7 1.0
O A:PTR527 2.9 85.9 1.0
OE2 A:GLU529 3.0 83.2 1.0
OE2 B:GLU490 3.0 46.5 1.0
OE2 A:GLU524 3.5 59.4 1.0
N A:GLU529 3.6 72.6 1.0
C A:PTR527 3.9 68.6 1.0
CD A:GLU529 3.9 0.7 1.0
CB A:GLU529 3.9 0.7 1.0
C A:GLU524 4.0 62.7 1.0
CA A:GLU528 4.0 75.4 1.0
C A:GLU528 4.0 74.9 1.0
CD A:GLU524 4.0 72.9 1.0
CD B:GLU490 4.2 68.8 1.0
N A:GLU528 4.4 65.7 1.0
CA A:GLU529 4.4 0.8 1.0
CA A:SER525 4.4 44.1 1.0
CG A:GLU529 4.5 94.0 1.0
OE1 A:GLU524 4.6 71.4 1.0
CG A:GLU524 4.6 54.4 1.0
OE1 B:GLU490 4.6 86.1 1.0
N A:SER525 4.7 49.0 1.0
OE1 A:GLU529 4.8 74.0 1.0
O A:GLU528 4.8 78.5 1.0
CA A:GLU524 5.0 58.2 1.0
OE1 A:GLU528 5.0 0.5 1.0
C A:SER525 5.0 63.1 1.0

Calcium binding site 2 out of 2 in 3vs2

Go back to Calcium Binding Sites List in 3vs2
Calcium binding site 2 out of 2 in the Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 7-[Cis-4-(4-Methylpiperazin-1-Yl)Cyclohexyl]-5-(4-Phenoxyphenyl)-7H- Pyrrolo[2,3-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca602

b:89.2
occ:1.00
 O B:PTR527 3.0 71.6 1.0
O B:GLU524 3.0 62.8 1.0
OE2 A:GLU490 3.0 47.4 1.0
OE1 A:GLU490 3.5 70.3 1.0
OE1 B:GLU529 3.5 0.3 1.0
OE2 B:GLU524 3.5 69.6 1.0
CD A:GLU490 3.6 59.9 1.0
CD B:GLU529 3.6 0.3 1.0
CG B:GLU529 3.7 0.4 1.0
CD B:GLU524 4.1 79.2 1.0
C B:PTR527 4.2 52.5 1.0
C B:GLU524 4.2 46.4 1.0
OE2 B:GLU529 4.3 97.6 1.0
O B:HOH705 4.4 69.5 1.0
CG B:GLU524 4.5 65.6 1.0
CA B:GLU528 4.5 68.7 1.0
N B:GLU529 4.6 83.9 1.0
OE1 B:GLU524 4.7 76.3 1.0
CB B:GLU529 4.7 0.6 1.0
C B:GLU528 4.7 72.9 1.0
N B:GLU528 4.8 65.8 1.0

Reference:

Y.Saito, H.Yuki, M.Kuratani, Y.Hashizume, S.Takagi, T.Honma, A.Tanaka, M.Shirouzu, J.Mikuni, N.Handa, I.Ogahara, A.Sone, Y.Najima, Y.Tomabechi, M.Wakiyama, N.Uchida, M.Tomizawa-Murasawa, A.Kaneko, S.Tanaka, N.Suzuki, H.Kajita, Y.Aoki, O.Ohara, L.D.Shultz, T.Fukami, T.Goto, S.Taniguchi, S.Yokoyama, F.Ishikawa. A Pyrrolo-Pyrimidine Derivative Targets Human Primary Aml Stem Cells in Vivo Sci Transl Med V. 5 1RA52 2013.
ISSN: ISSN 1946-6234
PubMed: 23596204
DOI: 10.1126/SCITRANSLMED.3004387
Page generated: Sat Jul 13 20:50:47 2024

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