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Chlorine in PDB 3tcp: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569, PDB code: 3tcp was solved by J.Liu, C.Yang, C.Simpson, D.Deryckere, A.Van Deusen, M.Miley, D.B.Kireev, J.Norris-Drouin, S.Sather, D.Hunter, H.S.Patel, W.P.Janzen, M.Machius, G.Johnson, H.S.Earp, D.K.Graham, S.Frye, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.02 / 2.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.158, 91.142, 68.356, 90.00, 100.35, 90.00
R / Rfree (%) 22.5 / 29.8

Other elements in 3tcp:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Calcium (Ca) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 (pdb code 3tcp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569, PDB code: 3tcp:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3tcp

Go back to Chlorine Binding Sites List in 3tcp
Chlorine binding site 1 out of 3 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl865

b:49.8
occ:1.00
 N A:LYS820 3.1 42.5 1.0
CG A:LYS820 3.5 47.0 1.0
CB A:LYS820 3.6 45.3 1.0
CD A:PRO802 3.8 44.0 1.0
CD1 B:LEU688 3.9 69.5 1.0
CA A:LYS820 3.9 43.7 1.0
CA A:LEU819 4.0 41.3 1.0
C A:LEU819 4.0 41.6 1.0
CD2 A:LEU819 4.2 42.6 1.0
CG A:PRO802 4.2 45.7 1.0
CD A:LYS820 4.3 50.6 1.0
CD2 B:LEU688 4.3 72.8 1.0
CZ2 A:TRP791 4.3 45.6 1.0
CA A:TYR801 4.3 43.3 1.0
N A:TYR801 4.5 41.3 1.0
O A:LYS820 4.6 43.0 1.0
CB A:LEU819 4.7 40.7 1.0
O A:ARG818 4.7 44.5 1.0
N A:PRO802 4.7 44.8 1.0
C A:LYS820 4.7 43.3 1.0
CG B:LEU688 4.8 69.1 1.0
CD1 A:TYR801 4.8 45.0 1.0
CE A:LYS820 4.8 52.6 1.0
CE2 A:TRP791 4.9 43.6 1.0
CG A:LEU819 5.0 41.6 1.0

Chlorine binding site 2 out of 3 in 3tcp

Go back to Chlorine Binding Sites List in 3tcp
Chlorine binding site 2 out of 3 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl865

b:57.4
occ:1.00
 O B:HOH66 3.0 32.2 1.0
NH2 B:ARG687 3.3 66.8 1.0
NH1 B:ARG687 3.5 70.1 1.0
CA A:MET798 3.8 39.0 1.0
CZ B:ARG687 3.8 67.2 1.0
CG A:MET798 3.9 43.0 1.0
NH2 A:ARG687 3.9 62.1 1.0
CA B:MET798 3.9 41.2 1.0
CG B:MET798 4.0 44.0 1.0
O B:GLY797 4.1 42.4 1.0
O A:GLY797 4.1 38.7 1.0
N A:MET798 4.1 39.0 1.0
N B:MET798 4.2 41.3 1.0
NH1 A:ARG687 4.2 66.5 1.0
C A:GLY797 4.3 38.9 1.0
C B:GLY797 4.3 41.9 1.0
CB A:MET798 4.4 39.8 1.0
CD2 B:LEU684 4.5 39.6 1.0
CZ A:ARG687 4.5 64.8 1.0
CB B:MET798 4.6 41.3 1.0
CD2 A:LEU684 4.9 42.5 1.0
C A:MET798 4.9 37.6 1.0
N A:THR799 4.9 38.0 1.0

Chlorine binding site 3 out of 3 in 3tcp

Go back to Chlorine Binding Sites List in 3tcp
Chlorine binding site 3 out of 3 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3

b:50.3
occ:1.00
 N B:LYS820 3.3 41.1 1.0
CD B:PRO802 3.7 41.5 1.0
CA B:LEU819 3.9 39.9 1.0
CB B:LYS820 4.0 44.4 1.0
CD2 B:LEU819 4.1 41.8 1.0
CA B:TYR801 4.1 41.8 1.0
CD B:LYS820 4.1 49.8 1.0
C B:LEU819 4.1 40.2 1.0
CG B:LYS820 4.2 46.2 1.0
CA B:LYS820 4.2 42.1 1.0
CG B:PRO802 4.3 42.4 1.0
N B:TYR801 4.3 40.7 1.0
CZ2 B:TRP791 4.3 42.8 1.0
CD1 A:LEU688 4.3 66.6 1.0
N B:PRO802 4.5 42.3 1.0
CD2 A:LEU688 4.6 69.8 1.0
CB B:LEU819 4.6 39.6 1.0
O B:ARG818 4.8 42.0 1.0
CE B:LYS820 4.8 50.9 1.0
C B:TYR801 4.8 42.6 1.0
N B:LEU819 4.9 40.0 1.0
CE2 B:TRP791 4.9 42.2 1.0
CG B:LEU819 4.9 40.5 1.0
O B:LYS820 4.9 42.2 1.0
CD1 B:TYR801 4.9 41.1 1.0
CH2 B:TRP791 5.0 43.2 1.0

Reference:

J.Liu, C.Yang, C.Simpson, D.Deryckere, A.Van Deusen, M.J.Miley, D.Kireev, J.Norris-Drouin, S.Sather, D.Hunter, V.K.Korboukh, H.S.Patel, W.P.Janzen, M.Machius, G.L.Johnson, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang. Discovery of Novel Small Molecule Mer Kinase Inhibitors For the Treatment of Pediatric Acute Lymphoblastic Leukemia. Acs Med Chem Lett V. 3 129 2012.
ISSN: ISSN 1948-5875
PubMed: 22662287
Page generated: Sun Jul 21 05:05:08 2024

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