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Chlorine in PDB 4m3q: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917:
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 UNC1917, PDB code: 4m3q was solved by W.Zhang, D.Zhang, M.A.Stashko, D.Deryckere, D.Hunter, D.B.Kireev, M.Miley, C.Cummings, M.Lee, J.Norris-Drouin, W.M.Stewart, S.Sather, Y.Zhou, G.Kirkpatrick, M.Machius, W.P.Janzen, 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) 34.74 / 2.72
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.924, 91.120, 69.699, 90.00, 99.81, 90.00
R / Rfree (%) 24.3 / 29.6

Other elements in 4m3q:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

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 UNC1917 (pdb code 4m3q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 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 UNC1917, PDB code: 4m3q:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 4m3q

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Chlorine binding site 1 out of 7 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917


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 UNC1917 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:28.8
occ:1.00
 H A:LYS820 2.3 44.9 1.0
HD2 A:PRO802 2.7 32.0 1.0
HG3 A:LYS820 2.9 50.9 1.0
HA A:LEU819 3.0 38.3 1.0
HD23 A:LEU819 3.0 31.2 1.0
HA A:TYR801 3.0 37.0 1.0
N A:LYS820 3.2 37.4 1.0
HB2 A:LYS820 3.3 46.1 1.0
HD2 A:LYS820 3.4 56.6 1.0
H A:TYR801 3.5 36.5 1.0
HD22 A:LEU819 3.5 31.2 1.0
CG A:LYS820 3.6 42.5 1.0
CD A:PRO802 3.6 26.7 1.0
CD2 A:LEU819 3.7 26.0 1.0
CA A:LEU819 3.8 31.9 1.0
CB A:LYS820 3.8 38.4 1.0
HZ2 A:TRP791 3.9 33.2 1.0
CA A:TYR801 3.9 30.8 1.0
CD A:LYS820 3.9 47.2 1.0
HD13 B:LEU688 4.0 41.5 1.0
C A:LEU819 4.0 35.7 1.0
HE3 A:LYS820 4.0 59.4 1.0
HG2 A:PRO802 4.0 32.6 1.0
N A:TYR801 4.1 30.4 1.0
HD3 A:PRO802 4.1 32.0 1.0
CA A:LYS820 4.1 36.1 1.0
HB3 A:LEU819 4.2 36.3 1.0
HD11 B:LEU688 4.2 41.5 1.0
HD1 A:TYR801 4.3 37.6 1.0
CZ2 A:TRP791 4.3 27.6 1.0
CG A:PRO802 4.3 27.1 1.0
HD21 A:LEU819 4.3 31.2 1.0
CB A:LEU819 4.4 30.2 1.0
N A:PRO802 4.4 27.4 1.0
HG2 A:LYS820 4.5 50.9 1.0
HH A:TYR812 4.5 36.3 1.0
CE A:LYS820 4.5 49.5 1.0
CD1 B:LEU688 4.6 34.6 1.0
O A:ARG818 4.6 37.1 1.0
HG3 A:PRO802 4.6 32.6 1.0
CG A:LEU819 4.6 27.1 1.0
C A:TYR801 4.7 32.3 1.0
CD1 A:TYR801 4.7 31.4 1.0
HE1 A:TRP791 4.7 32.9 1.0
HB3 A:LYS820 4.7 46.1 1.0
HD3 A:LYS820 4.8 56.6 1.0
HA A:LYS820 4.8 43.3 1.0
O A:LYS820 4.8 33.6 1.0
CE2 A:TRP791 4.8 27.2 1.0
HZ2 A:LYS820 4.9 60.2 1.0
N A:LEU819 4.9 30.4 1.0
C A:LYS820 4.9 34.7 1.0
CB A:TYR801 4.9 32.7 1.0
CH2 A:TRP791 4.9 30.4 1.0
HD22 B:LEU688 4.9 44.2 1.0
NE1 A:TRP791 4.9 27.4 1.0
HH2 A:TRP791 5.0 36.5 1.0

Chlorine binding site 2 out of 7 in 4m3q

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Chlorine binding site 2 out of 7 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917


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 UNC1917 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:30.0
occ:1.00
 H A:LEU589 2.5 43.0 1.0
HH22 A:ARG584 2.6 79.6 1.0
HH12 A:ARG584 2.6 82.2 1.0
HA A:ILE588 2.9 56.0 1.0
N A:LEU589 3.3 35.8 1.0
NH2 A:ARG584 3.3 66.4 1.0
NH1 A:ARG584 3.3 68.5 1.0
HG A:LEU589 3.5 30.5 1.0
HB2 A:LEU589 3.6 28.0 1.0
CZ A:ARG584 3.8 67.3 1.0
CA A:ILE588 3.8 46.7 1.0
HG23 A:ILE588 4.0 61.5 1.0
O A:LEU587 4.0 37.4 1.0
HH21 A:ARG584 4.0 79.6 1.0
HH11 A:ARG584 4.0 82.2 1.0
C A:ILE588 4.1 43.1 1.0
HG12 A:ILE588 4.2 60.5 1.0
CB A:LEU589 4.2 23.3 1.0
CG A:LEU589 4.3 25.4 1.0
CA A:LEU589 4.3 26.8 1.0
HD12 A:LEU589 4.4 28.5 1.0
O A:LEU589 4.6 31.4 1.0
CB A:ILE588 4.7 50.1 1.0
N A:ILE588 4.7 44.3 1.0
C A:LEU587 4.7 41.0 1.0
CG2 A:ILE588 4.7 51.2 1.0
CD1 A:LEU589 4.8 23.7 1.0
CG1 A:ILE588 4.8 50.4 1.0
HG22 A:ILE588 5.0 61.5 1.0
C A:LEU589 5.0 29.0 1.0

Chlorine binding site 3 out of 7 in 4m3q

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Chlorine binding site 3 out of 7 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917


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 UNC1917 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:46.5
occ:1.00
 HD1 A:TYR682 2.9 38.2 1.0
HD2 A:TYR685 3.0 41.5 1.0
HE1 A:TYR682 3.4 40.2 1.0
HD1 A:TYR676 3.5 45.8 1.0
HG3 A:PRO692 3.5 61.7 1.0
CD1 A:TYR682 3.6 31.9 1.0
HA A:TYR676 3.6 41.7 1.0
HG2 A:PRO692 3.7 61.7 1.0
HD3 A:PRO692 3.8 64.7 1.0
CD2 A:TYR685 3.8 34.6 1.0
CE1 A:TYR682 3.9 33.5 1.0
CG A:PRO692 3.9 51.4 1.0
HE2 A:TYR685 4.1 41.6 1.0
O A:TYR676 4.2 31.7 1.0
CD A:PRO692 4.3 53.9 1.0
CD1 A:TYR676 4.4 38.1 1.0
CE2 A:TYR685 4.4 34.7 1.0
HA A:TYR682 4.4 34.3 1.0
CA A:TYR676 4.5 34.8 1.0
HB3 A:TYR676 4.5 41.4 1.0
HB2 A:TYR685 4.6 41.6 1.0
HD2 A:PRO692 4.7 64.7 1.0
C A:TYR676 4.7 32.7 1.0
CG A:TYR682 4.8 30.1 1.0
HB3 A:TYR685 4.8 41.6 1.0
HB2 A:TYR682 4.9 34.3 1.0
CG A:TYR685 4.9 34.6 1.0
CB A:TYR676 4.9 34.5 1.0

Chlorine binding site 4 out of 7 in 4m3q

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Chlorine binding site 4 out of 7 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:76.0
occ:1.00
 HH12 A:ARG732 1.9 96.1 1.0
HH22 A:ARG732 2.3 91.9 1.0
H A:ARG651 2.3 38.5 1.0
HG2 A:PRO672 2.5 26.4 1.0
NH1 A:ARG732 2.6 80.1 1.0
HA A:ILE650 2.6 47.3 1.0
HG2 A:ARG651 2.6 55.8 1.0
HG13 A:ILE650 2.8 57.6 1.0
NH2 A:ARG732 2.9 76.6 1.0
CZ A:ARG732 3.1 76.8 1.0
HH11 A:ARG651 3.1 78.3 1.0
HG A:CYS738 3.1 41.3 1.0
N A:ARG651 3.2 32.1 1.0
HH11 A:ARG732 3.2 96.1 1.0
HE3 A:MET674 3.4 39.0 1.0
NH1 A:ARG651 3.4 65.3 1.0
HE2 A:MET674 3.4 39.0 1.0
HE1 A:MET674 3.4 39.0 1.0
HH12 A:ARG651 3.4 78.3 1.0
CA A:ILE650 3.5 39.4 1.0
CG A:PRO672 3.5 22.0 1.0
CE A:MET674 3.6 32.5 1.0
CG A:ARG651 3.6 46.5 1.0
HH21 A:ARG732 3.6 91.9 1.0
CG1 A:ILE650 3.7 48.0 1.0
C A:ILE650 3.8 38.1 1.0
HG3 A:PRO672 3.9 26.4 1.0
HB2 A:PRO672 3.9 25.6 1.0
HG12 A:ILE650 4.0 57.6 1.0
HD2 A:PRO672 4.0 26.4 1.0
HG3 A:ARG651 4.0 55.8 1.0
HB3 A:ARG651 4.1 45.4 1.0
CZ A:ARG651 4.1 64.2 1.0
CB A:ILE650 4.1 40.7 1.0
CB A:ARG651 4.2 37.9 1.0
CA A:ARG651 4.2 34.6 1.0
CB A:PRO672 4.2 21.3 1.0
O A:VAL649 4.2 30.1 1.0
CD A:PRO672 4.3 22.0 1.0
SG A:CYS738 4.3 34.4 1.0
NE A:ARG732 4.3 70.8 1.0
HB A:ILE650 4.4 48.9 1.0
HD3 A:ARG651 4.4 64.7 1.0
CD A:ARG651 4.4 53.9 1.0
N A:ILE650 4.5 38.2 1.0
HB3 A:PRO672 4.5 25.6 1.0
NE A:ARG651 4.6 59.6 1.0
O A:ARG651 4.6 34.8 1.0
HD3 A:PRO672 4.6 26.4 1.0
HB2 A:CYS738 4.7 36.7 1.0
C A:VAL649 4.7 30.3 1.0
HG2 A:ARG732 4.8 65.4 1.0
HB3 A:CYS738 4.8 36.7 1.0
HE A:ARG732 4.8 85.0 1.0
CD1 A:ILE650 4.8 50.4 1.0
HD11 A:ILE650 4.9 60.5 1.0
C A:ARG651 4.9 37.6 1.0
HD12 A:ILE650 4.9 60.5 1.0
CB A:CYS738 4.9 30.6 1.0
NH2 A:ARG651 4.9 64.7 1.0
HA A:ARG651 5.0 41.5 1.0
HH22 A:ARG651 5.0 77.6 1.0

Chlorine binding site 5 out of 7 in 4m3q

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Chlorine binding site 5 out of 7 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:26.0
occ:1.00
 H B:LYS820 2.2 35.8 1.0
HD2 B:PRO802 2.7 25.8 1.0
HG3 B:LYS820 2.9 51.2 1.0
N B:LYS820 3.1 29.8 1.0
HA B:LEU819 3.1 32.6 1.0
HB2 B:LYS820 3.1 44.1 1.0
HD23 B:LEU819 3.2 27.5 1.0
HD2 B:LYS820 3.2 59.0 1.0
HA B:TYR801 3.2 34.8 1.0
HD13 A:LEU688 3.4 49.2 1.0
CG B:LYS820 3.5 42.7 1.0
CB B:LYS820 3.6 36.8 1.0
CD B:PRO802 3.6 21.5 1.0
HD22 B:LEU819 3.6 27.5 1.0
HZ2 B:TRP791 3.7 37.5 1.0
H B:TYR801 3.7 28.7 1.0
CD B:LYS820 3.8 49.1 1.0
CD2 B:LEU819 3.8 22.9 1.0
CA B:LEU819 3.9 27.2 1.0
HG2 B:PRO802 3.9 30.6 1.0
CA B:LYS820 3.9 29.3 1.0
C B:LEU819 3.9 29.2 1.0
HE3 B:LYS820 4.0 65.5 1.0
HD11 A:LEU688 4.0 49.2 1.0
CA B:TYR801 4.1 29.0 1.0
CD1 A:LEU688 4.1 41.0 1.0
HD3 B:PRO802 4.1 25.8 1.0
CZ2 B:TRP791 4.1 31.2 1.0
CG B:PRO802 4.2 25.5 1.0
HB3 B:LEU819 4.2 30.1 1.0
N B:TYR801 4.3 23.9 1.0
HG2 B:LYS820 4.4 51.2 1.0
CE B:LYS820 4.5 54.5 1.0
HG3 B:PRO802 4.5 30.6 1.0
HD1 B:TYR801 4.5 46.6 1.0
CB B:LEU819 4.5 25.1 1.0
HB3 B:LYS820 4.5 44.1 1.0
HD12 A:LEU688 4.5 49.2 1.0
HD21 B:LEU819 4.5 27.5 1.0
N B:PRO802 4.5 24.9 1.0
HE1 B:TRP791 4.6 29.8 1.0
O B:LYS820 4.6 22.1 1.0
HD3 B:LYS820 4.6 59.0 1.0
O B:ARG818 4.6 29.7 1.0
HA B:LYS820 4.6 35.1 1.0
CE2 B:TRP791 4.7 28.2 1.0
HH B:TYR812 4.7 39.6 1.0
C B:LYS820 4.7 24.9 1.0
CH2 B:TRP791 4.8 28.5 1.0
CG B:LEU819 4.8 24.2 1.0
HH2 B:TRP791 4.8 34.2 1.0
C B:TYR801 4.8 30.9 1.0
HD22 A:LEU688 4.8 50.3 1.0
NE1 B:TRP791 4.8 24.9 1.0
HZ2 B:LYS820 4.9 67.3 1.0
CD1 B:TYR801 4.9 38.8 1.0
N B:LEU819 5.0 30.2 1.0

Chlorine binding site 6 out of 7 in 4m3q

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Chlorine binding site 6 out of 7 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:45.0
occ:1.00
 HH22 B:ARG687 2.6 48.9 1.0
HA B:MET798 2.9 26.5 1.0
HA A:MET798 3.0 31.6 1.0
HG2 A:MET798 3.0 32.1 1.0
HH22 A:ARG687 3.3 34.4 1.0
NH2 B:ARG687 3.3 40.7 1.0
HG2 B:MET798 3.4 27.0 1.0
O B:GLY797 3.5 18.4 1.0
HH21 B:ARG687 3.5 48.9 1.0
HG3 A:MET798 3.7 32.1 1.0
CG A:MET798 3.8 26.8 1.0
CA B:MET798 3.8 22.1 1.0
HD22 B:LEU684 3.8 31.8 1.0
HG3 B:MET798 3.9 27.0 1.0
C B:GLY797 3.9 17.7 1.0
CA A:MET798 3.9 26.4 1.0
NH2 A:ARG687 3.9 28.6 1.0
HD21 B:LEU684 4.0 31.8 1.0
N B:MET798 4.0 21.2 1.0
CG B:MET798 4.0 22.5 1.0
O A:GLY797 4.1 28.1 1.0
HH21 A:ARG687 4.2 34.4 1.0
CD2 B:LEU684 4.3 26.5 1.0
HH12 B:ARG687 4.3 52.2 1.0
H A:THR799 4.4 31.8 1.0
CB A:MET798 4.4 26.0 1.0
N A:MET798 4.4 26.4 1.0
HH12 A:ARG687 4.4 36.7 1.0
HD23 B:LEU684 4.4 31.8 1.0
CZ B:ARG687 4.5 43.1 1.0
C A:GLY797 4.5 27.0 1.0
CB B:MET798 4.5 23.2 1.0
H B:THR799 4.5 22.4 1.0
H B:MET798 4.6 25.4 1.0
HA3 B:GLY797 4.7 20.8 1.0
HD22 A:LEU684 4.8 32.1 1.0
NH1 B:ARG687 4.8 43.5 1.0
HB3 A:MET798 4.8 31.2 1.0
CZ A:ARG687 4.8 30.3 1.0
C B:MET798 4.9 20.9 1.0
HD21 A:LEU684 4.9 32.1 1.0
H A:MET798 4.9 31.7 1.0
CA B:GLY797 4.9 17.3 1.0
NH1 A:ARG687 4.9 30.6 1.0
N A:THR799 5.0 26.5 1.0
C A:MET798 5.0 26.1 1.0
N B:THR799 5.0 18.6 1.0

Chlorine binding site 7 out of 7 in 4m3q

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Chlorine binding site 7 out of 7 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl903

b:66.3
occ:1.00
 HD2 B:TYR682 3.4 28.4 1.0
HD2 B:TYR685 3.5 42.3 1.0
HA B:TYR676 3.8 38.0 1.0
HE2 B:TYR682 4.1 29.2 1.0
O B:TYR676 4.1 34.9 1.0
HE2 B:TYR685 4.1 41.4 1.0
CD2 B:TYR682 4.2 23.7 1.0
HD1 B:TYR676 4.2 48.3 1.0
CD2 B:TYR685 4.2 35.2 1.0
HG3 B:PRO692 4.4 42.2 1.0
CE2 B:TYR682 4.5 24.4 1.0
CE2 B:TYR685 4.5 34.5 1.0
CA B:TYR676 4.6 31.6 1.0
HD3 B:PRO692 4.6 44.2 1.0
HG2 B:PRO692 4.7 42.2 1.0
HB3 B:TYR676 4.7 39.6 1.0
C B:TYR676 4.7 29.5 1.0
HA B:TYR682 4.9 27.9 1.0
CG B:PRO692 4.9 35.2 1.0
CD1 B:TYR676 5.0 40.2 1.0

Reference:

W.Zhang, D.Zhang, M.A.Stashko, D.Deryckere, D.Hunter, D.Kireev, M.J.Miley, C.Cummings, M.Lee, J.Norris-Drouin, W.M.Stewart, S.Sather, Y.Zhou, G.Kirkpatrick, M.Machius, W.P.Janzen, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang. Pseudo-Cyclization Through Intramolecular Hydrogen Bond Enables Discovery of Pyridine Substituted Pyrimidines As New Mer Kinase Inhibitors. J.Med.Chem. V. 56 9683 2013.
ISSN: ISSN 0022-2623
PubMed: 24195762
DOI: 10.1021/JM401387J
Page generated: Sat Dec 12 10:54:36 2020

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