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Chlorine in PDB 3vs6: Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate

Enzymatic activity of Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate

All present enzymatic activity of Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate, PDB code: 3vs6 was solved by M.Kuratani, K.Honda, Y.Tomabechi, 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) 47.09 / 2.37
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.613, 96.392, 182.125, 90.00, 90.00, 90.00
R / Rfree (%) 23 / 28

Other elements in 3vs6:

The structure of Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate also contains other interesting chemical elements:

Calcium (Ca) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate (pdb code 3vs6). 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 Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate, PDB code: 3vs6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3vs6

Go back to Chlorine Binding Sites List in 3vs6
Chlorine binding site 1 out of 2 in the Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate


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 Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:72.9
occ:1.00
 NH2 A:ARG128 2.7 73.7 1.0
NH1 A:ARG123 2.8 64.4 1.0
NH1 A:ARG85 3.4 71.3 1.0
CZ A:ARG128 3.7 68.8 1.0
NH1 A:ARG128 3.8 55.4 1.0
NH2 A:ARG85 3.8 71.8 1.0
CZ A:ARG123 4.0 66.3 1.0
CD A:ARG123 4.0 67.0 1.0
CZ A:ARG85 4.1 94.7 1.0
CG2 A:VAL111 4.2 69.2 1.0
CD2 A:LEU125 4.3 63.8 1.0
NE A:ARG123 4.4 56.4 1.0
NE A:ARG128 4.9 71.0 1.0
CB A:VAL111 5.0 71.8 1.0
NH2 A:ARG123 5.0 66.3 1.0

Chlorine binding site 2 out of 2 in 3vs6

Go back to Chlorine Binding Sites List in 3vs6
Chlorine binding site 2 out of 2 in the Crystal Structure of Hck Complexed with A Pyrazolo-Pyrimidine Inhibitor Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate


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 Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1H-Pyrazolo[3,4- D]Pyrimidin-3-Yl]-2-Methoxyphenyl}Carbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:85.1
occ:1.00
 NH2 B:ARG128 2.8 91.0 1.0
NH2 B:ARG85 3.1 81.0 1.0
NE B:ARG123 3.4 69.4 1.0
CZ B:ARG128 4.0 81.9 1.0
CD B:ARG123 4.1 59.8 1.0
CZ B:ARG85 4.1 97.8 1.0
CZ B:ARG123 4.2 69.2 1.0
NH1 B:ARG85 4.2 93.9 1.0
CG2 B:VAL111 4.2 70.9 1.0
NH2 B:ARG123 4.3 65.2 1.0
CD2 B:LEU125 4.3 64.7 1.0
NH1 B:ARG128 4.3 68.7 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 07:10:38 2024

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