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Chlorine in PDB 3vry: Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 4-Amino-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl- Cyclopentane

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

All present enzymatic activity of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 4-Amino-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl- Cyclopentane:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 4-Amino-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl- Cyclopentane, PDB code: 3vry was solved by M.Kuratani, Y.Tomabechi, H.Niwa, N.Handa, S.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.75 / 2.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.590, 73.880, 178.470, 90.00, 95.84, 90.00
R / Rfree (%) 22.6 / 28.1

Other elements in 3vry:

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

Chlorine binding site 1 out of 2 in 3vry

Go back to Chlorine Binding Sites List in 3vry
Chlorine binding site 1 out of 2 in the Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 4-Amino-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl- Cyclopentane


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 4-Amino-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl- Cyclopentane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:41.2
occ:1.00
 NH1 A:ARG123 3.1 44.5 1.0
NH1 A:ARG128 3.4 33.7 1.0
NH2 A:ARG128 3.4 25.8 1.0
NH2 A:ARG85 3.4 45.8 1.0
CZ A:ARG128 3.8 31.7 1.0
CD2 A:LEU125 4.1 42.0 1.0
CD A:ARG123 4.1 36.8 1.0
NH1 A:ARG85 4.1 49.1 1.0
CG2 A:VAL111 4.2 37.4 1.0
CZ A:ARG85 4.2 54.1 1.0
CZ A:ARG123 4.3 39.0 1.0
NE A:ARG123 4.7 37.2 1.0

Chlorine binding site 2 out of 2 in 3vry

Go back to Chlorine Binding Sites List in 3vry
Chlorine binding site 2 out of 2 in the Crystal Structure of Hck Complexed with A Pyrrolo-Pyrimidine Inhibitor 4-Amino-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl- Cyclopentane


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 4-Amino-5-(4-Phenoxyphenyl)-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl- Cyclopentane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl603

b:43.6
occ:1.00
 NH2 B:ARG128 3.2 27.6 1.0
NH1 B:ARG128 3.2 37.7 1.0
NH1 B:ARG123 3.3 42.6 1.0
CZ B:ARG128 3.6 36.3 1.0
CD B:ARG123 3.9 37.0 1.0
CD2 B:LEU125 3.9 40.1 1.0
NH2 B:ARG85 3.9 46.8 1.0
NH1 B:ARG85 4.0 50.3 1.0
CG2 B:VAL111 4.1 36.8 1.0
CZ B:ARG123 4.4 34.3 1.0
CZ B:ARG85 4.4 50.7 1.0
NE B:ARG123 4.6 37.5 1.0
NE B:ARG128 4.9 35.9 1.0
CG B:ARG123 4.9 40.7 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: Sat Dec 12 10:18:12 2020

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