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Chlorine 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:

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

Chlorine binding site 1 out of 2 in 3vs2

Go back to Chlorine Binding Sites List in 3vs2
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl603

b:73.9
occ:1.00
NH2 A:ARG128 2.8 87.7 1.0
NE A:ARG123 3.3 57.0 1.0
NH2 A:ARG123 3.3 57.0 1.0
NH1 A:ARG85 3.6 57.1 1.0
CZ A:ARG123 3.7 71.1 1.0
CZ A:ARG128 3.9 69.0 1.0
NH2 A:ARG85 4.0 62.6 1.0
NH1 A:ARG128 4.1 60.7 1.0
CG2 A:VAL111 4.2 60.1 1.0
CZ A:ARG85 4.2 88.2 1.0
CD2 A:LEU125 4.3 69.7 1.0
CD A:ARG123 4.4 53.5 1.0
CB A:VAL111 4.9 68.6 1.0
CG A:ARG123 5.0 56.5 1.0

Chlorine binding site 2 out of 2 in 3vs2

Go back to Chlorine Binding Sites List in 3vs2
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl603

b:78.2
occ:1.00
NH2 B:ARG128 2.4 77.2 1.0
NH2 B:ARG123 3.2 69.0 1.0
CZ B:ARG128 3.5 81.5 1.0
NH2 B:ARG85 3.6 55.6 1.0
NE B:ARG123 3.6 58.7 1.0
NH1 B:ARG128 3.7 59.8 1.0
CZ B:ARG123 3.9 71.4 1.0
NH1 B:ARG85 4.1 74.7 1.0
CD2 B:LEU125 4.2 82.8 1.0
CG2 B:VAL111 4.2 57.6 1.0
CZ B:ARG85 4.3 87.9 1.0
NE B:ARG128 4.7 79.4 1.0
CD B:ARG123 4.9 55.7 1.0
CB B:VAL111 5.0 69.9 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 Dec 12 10:18:15 2020

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