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Calcium in PDB 3vs4: Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine

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

All present enzymatic activity of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-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 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine, PDB code: 3vs4 was solved by M.Kuratani, Y.Tomabechi, N.Handa, S.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.97 / 2.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.810, 73.750, 180.130, 90.00, 95.86, 90.00
R / Rfree (%) 20.5 / 26.5

Other elements in 3vs4:

The structure of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-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 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine (pdb code 3vs4). 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 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine, PDB code: 3vs4:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 3vs4

Go back to Calcium Binding Sites List in 3vs4
Calcium binding site 1 out of 2 in the Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-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 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca601

b:49.5
occ:1.00
 O B:PTR527 2.8 41.8 1.0
OE2 A:GLU490 2.9 37.6 1.0
O B:GLU524 2.9 34.5 1.0
OE1 A:GLU490 3.1 41.7 1.0
CD A:GLU490 3.4 43.8 1.0
O A:HOH730 3.5 49.4 1.0
C B:PTR527 3.7 35.6 1.0
OE2 B:GLU524 3.8 54.4 1.0
CG B:GLU529 3.9 82.9 1.0
C B:GLU524 4.1 34.8 1.0
CD B:GLU524 4.3 44.9 1.0
CD B:GLU529 4.4 86.2 1.0
N B:GLU529 4.4 62.1 1.0
CA B:GLU528 4.5 39.3 1.0
N B:GLU528 4.5 39.2 1.0
C B:GLU528 4.5 48.0 1.0
CA B:PTR527 4.6 30.7 1.0
N B:PTR527 4.6 28.4 1.0
CG B:GLU524 4.7 38.5 1.0
O B:HOH752 4.8 44.8 1.0
OE2 B:GLU529 4.8 82.7 1.0
OE1 B:GLU529 4.8 66.2 1.0
CG A:GLU490 4.9 30.1 1.0
N A:GLU489 4.9 41.3 1.0
CA B:GLU524 5.0 36.7 1.0
OE1 B:GLU524 5.0 43.5 1.0

Calcium binding site 2 out of 2 in 3vs4

Go back to Calcium Binding Sites List in 3vs4
Calcium binding site 2 out of 2 in the Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-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 5-(4-Phenoxyphenyl)-7-(Tetrahydro-2H-Pyran-4-Yl)-7H-Pyrrolo[2,3- D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca601

b:48.1
occ:1.00
 O A:PTR527 2.8 56.0 1.0
OE2 B:GLU490 2.8 43.2 1.0
O A:GLU524 2.9 41.5 1.0
O B:HOH717 2.9 40.9 1.0
OE1 B:GLU490 3.1 45.0 1.0
O A:HOH713 3.2 46.6 1.0
CD B:GLU490 3.3 46.1 1.0
OE2 A:GLU524 3.5 62.3 1.0
C A:PTR527 3.7 55.3 1.0
CG A:GLU529 3.9 81.6 1.0
OE1 A:GLU529 4.0 80.4 1.0
C A:GLU524 4.1 45.4 1.0
N A:GLU529 4.1 74.4 1.0
CD A:GLU524 4.2 57.7 1.0
C A:GLU528 4.2 69.6 1.0
CD A:GLU529 4.3 83.0 1.0
N A:GLU528 4.4 61.6 1.0
CA A:GLU528 4.4 64.5 1.0
CB A:GLU529 4.5 89.0 1.0
CA A:PTR527 4.6 46.2 1.0
N A:PTR527 4.6 52.5 1.0
O A:GLU528 4.7 70.8 1.0
OE1 A:GLU524 4.8 54.9 1.0
CG A:GLU524 4.8 37.8 1.0
CG B:GLU490 4.8 46.9 1.0
CA A:GLU529 4.8 90.7 1.0
CB A:PTR527 4.9 38.8 1.0
CB B:PRO488 4.9 46.4 1.0
N B:GLU489 4.9 40.2 1.0
CA A:GLU524 4.9 37.1 1.0
N A:SER525 5.0 43.1 1.0
CA A:SER525 5.0 42.6 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 20:51:27 2024

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