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Chlorine 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:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3vs4

Go back to Chlorine Binding Sites List in 3vs4
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl602

b:55.4
occ:1.00
 NH2 A:ARG128 3.3 32.2 1.0
NH1 A:ARG123 3.4 36.0 1.0
NH2 A:ARG85 3.6 42.6 1.0
CD A:ARG123 3.9 36.5 1.0
NH1 A:ARG128 4.1 27.8 1.0
CD2 A:LEU125 4.2 39.7 1.0
CZ A:ARG128 4.2 40.4 1.0
CG2 A:VAL111 4.2 33.7 1.0
CZ A:ARG123 4.3 42.8 1.0
NE A:ARG123 4.5 38.5 1.0
NH1 A:ARG85 4.5 54.8 1.0
CZ A:ARG85 4.5 59.5 1.0

Chlorine binding site 2 out of 2 in 3vs4

Go back to Chlorine Binding Sites List in 3vs4
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl602

b:47.8
occ:1.00
 NH1 B:ARG123 3.0 36.4 1.0
NH1 B:ARG128 3.3 36.8 1.0
NH2 B:ARG128 3.4 32.4 1.0
NH2 B:ARG85 3.8 41.4 1.0
CZ B:ARG128 3.8 24.9 1.0
CG2 B:VAL111 4.0 36.2 1.0
CD2 B:LEU125 4.1 46.5 1.0
CD B:ARG123 4.2 33.3 1.0
CZ B:ARG123 4.2 38.1 1.0
NH1 B:ARG85 4.6 55.9 1.0
NE B:ARG123 4.7 36.8 1.0
CZ B:ARG85 4.7 52.2 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: Sun Jul 21 07:10:31 2024

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