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Chlorine in PDB 3vs7: Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-D]Pyrimidin-4-Amine

Enzymatic activity of Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-D]Pyrimidin-4-Amine

All present enzymatic activity of Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-D]Pyrimidin-4-Amine:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-D]Pyrimidin-4-Amine, PDB code: 3vs7 was solved by M.Kuratani, K.Honda, H.Niwa, M.Toyama, N.Handa, S.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.51 / 3.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.800, 96.020, 182.920, 90.00, 90.00, 90.00
R / Rfree (%) 23.3 / 29

Other elements in 3vs7:

The structure of Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-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 Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-D]Pyrimidin-4-Amine (pdb code 3vs7). 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 Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-D]Pyrimidin-4-Amine, PDB code: 3vs7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3vs7

Go back to Chlorine Binding Sites List in 3vs7
Chlorine binding site 1 out of 2 in the Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-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 Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:0.9
occ:1.00
 NH2 A:ARG123 3.1 93.2 1.0
NH2 A:ARG128 3.3 97.6 1.0
NH1 A:ARG85 3.3 91.8 1.0
NE A:ARG123 3.5 96.9 1.0
NH2 A:ARG85 3.5 84.1 1.0
CZ A:ARG123 3.7 0.8 1.0
CZ A:ARG85 3.9 0.8 1.0
CG2 A:VAL111 4.1 76.6 1.0
CZ A:ARG128 4.5 0.4 1.0
CD2 A:LEU125 4.8 0.0 1.0
CD A:ARG123 4.8 82.7 1.0
NH1 A:ARG128 4.9 0.2 1.0
CB A:VAL111 5.0 92.6 1.0

Chlorine binding site 2 out of 2 in 3vs7

Go back to Chlorine Binding Sites List in 3vs7
Chlorine binding site 2 out of 2 in the Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-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 Pyrazolo-Pyrimidine Inhibitor 1-Cyclopentyl-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Yl)-1H- Pyrazolo[3,4-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl603

b:0.9
occ:1.00
 NH2 B:ARG128 2.9 0.8 1.0
NH2 B:ARG85 3.1 79.9 1.0
NH2 B:ARG123 3.2 85.8 1.0
NH1 B:ARG85 3.5 76.8 1.0
CD2 B:LEU125 3.7 87.9 1.0
CZ B:ARG85 3.7 94.5 1.0
NE B:ARG123 4.1 97.1 1.0
CZ B:ARG128 4.1 97.8 1.0
CZ B:ARG123 4.1 0.6 1.0
CG2 B:VAL111 4.6 80.7 1.0
NH1 B:ARG128 4.6 84.8 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: Sun Jul 21 07:10:57 2024

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