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Chlorine in PDB 5k0x: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541:
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 UNC2541, PDB code: 5k0x was solved by A.L.Mciver, W.Zhang, Q.Liu, X.Jiang, M.A.Stashko, J.Nichols, M.J.Miley, J.Norris-Drouin, M.Machius, D.Deryckere, E.Wood, D.K.Graham, H.S.Earp, D.Kireev, S.V.Frye, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.86 / 2.23
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.671, 91.599, 69.769, 90.00, 102.37, 90.00
R / Rfree (%) 18.5 / 23.9

Other elements in 5k0x:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541 also contains other interesting chemical elements:

Fluorine (F) 2 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 UNC2541 (pdb code 5k0x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 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 UNC2541, PDB code: 5k0x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5k0x

Go back to Chlorine Binding Sites List in 5k0x
Chlorine binding site 1 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541


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 UNC2541 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:51.6
occ:1.00
 HH22 A:ARG584 1.7 63.9 1.0
H A:LEU589 2.5 51.5 1.0
NH2 A:ARG584 2.6 53.3 1.0
HA A:ILE588 2.9 45.1 1.0
HH21 A:ARG584 3.0 63.9 1.0
HH12 A:ARG584 3.1 66.0 1.0
HB2 A:LEU589 3.2 56.1 1.0
N A:LEU589 3.3 43.0 1.0
CZ A:ARG584 3.5 54.5 1.0
HD12 A:LEU589 3.5 73.5 1.0
NH1 A:ARG584 3.6 55.0 1.0
HG A:LEU589 3.7 69.7 1.0
CA A:ILE588 3.8 37.6 1.0
O A:LEU587 3.9 36.1 1.0
CB A:LEU589 3.9 46.7 1.0
C A:ILE588 4.0 37.9 1.0
HG23 A:ILE588 4.0 60.6 1.0
CG A:LEU589 4.1 58.1 1.0
CA A:LEU589 4.2 37.1 1.0
CD1 A:LEU589 4.3 61.3 1.0
HG13 A:ILE588 4.4 53.8 1.0
HH11 A:ARG584 4.5 66.0 1.0
O A:LEU589 4.6 35.1 1.0
C A:LEU587 4.6 39.8 1.0
N A:ILE588 4.7 38.9 1.0
CG2 A:ILE588 4.8 50.5 1.0
CB A:ILE588 4.8 40.5 1.0
NE A:ARG584 4.8 51.4 1.0
HD11 A:LEU589 4.8 73.5 1.0
HB3 A:LEU589 4.8 56.1 1.0
C A:LEU589 4.9 37.9 1.0
HG22 A:ILE588 4.9 60.6 1.0
HA A:LEU589 5.0 44.5 1.0
HD13 A:LEU589 5.0 73.5 1.0
HE A:ARG584 5.0 61.7 1.0

Chlorine binding site 2 out of 5 in 5k0x

Go back to Chlorine Binding Sites List in 5k0x
Chlorine binding site 2 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541


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 UNC2541 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:25.6
occ:1.00
 H A:LYS820 2.4 22.7 1.0
HD2 A:PRO802 2.6 36.3 1.0
HA A:TYR801 2.9 35.6 1.0
HD2 A:LYS820 3.0 75.0 1.0
HD23 A:LEU819 3.1 24.8 1.0
HA A:LEU819 3.1 28.2 1.0
O A:HOH1006 3.1 26.7 1.0
O A:HOH1026 3.1 24.4 1.0
HB2 A:LYS820 3.1 35.7 1.0
N A:LYS820 3.2 18.9 1.0
HG3 A:LYS820 3.5 51.8 1.0
CD A:PRO802 3.5 30.3 1.0
HZ2 A:TRP791 3.6 20.0 1.0
H A:TYR801 3.6 29.1 1.0
HD13 B:LEU688 3.7 50.5 1.0
HD22 A:LEU819 3.7 24.8 1.0
CB A:LYS820 3.8 29.7 1.0
CD A:LYS820 3.8 62.5 1.0
CA A:TYR801 3.8 29.7 1.0
CD2 A:LEU819 3.8 20.7 1.0
CG A:LYS820 3.9 43.2 1.0
HD11 B:LEU688 3.9 50.5 1.0
CA A:LEU819 3.9 23.5 1.0
HD3 A:PRO802 3.9 36.3 1.0
HG2 A:PRO802 4.0 39.3 1.0
C A:LEU819 4.1 21.5 1.0
CA A:LYS820 4.1 30.9 1.0
HD1 A:TYR801 4.1 32.6 1.0
CZ2 A:TRP791 4.1 16.7 1.0
N A:TYR801 4.2 24.3 1.0
HB3 A:LEU819 4.2 26.9 1.0
CG A:PRO802 4.2 32.8 1.0
CD1 B:LEU688 4.2 42.1 1.0
HD22 B:LEU688 4.3 38.3 1.0
HZ2 A:LYS820 4.4 50.6 1.0
N A:PRO802 4.4 18.7 1.0
HE3 A:LYS820 4.4 68.9 1.0
HD21 B:LEU688 4.5 38.3 1.0
CB A:LEU819 4.5 22.4 1.0
HD21 A:LEU819 4.5 24.8 1.0
HD3 A:LYS820 4.5 75.0 1.0
HH A:TYR812 4.5 34.3 1.0
HG3 A:PRO802 4.5 39.3 1.0
C A:TYR801 4.6 23.9 1.0
CD1 A:TYR801 4.6 27.2 1.0
CE A:LYS820 4.6 57.4 1.0
HE1 A:TRP791 4.6 23.0 1.0
HB3 A:LYS820 4.7 35.7 1.0
O A:ARG818 4.7 23.3 1.0
HH2 A:TRP791 4.7 22.7 1.0
CG A:LEU819 4.7 21.9 1.0
CE2 A:TRP791 4.8 16.7 1.0
CH2 A:TRP791 4.8 18.9 1.0
CB A:TYR801 4.8 21.8 1.0
CD2 B:LEU688 4.8 31.9 1.0
O A:LYS820 4.8 28.6 1.0
HG2 A:LYS820 4.8 51.8 1.0
HA A:LYS820 4.8 37.1 1.0
HB3 A:TYR801 4.9 26.2 1.0
HD12 B:LEU688 4.9 50.5 1.0
C A:LYS820 4.9 28.8 1.0
NE1 A:TRP791 4.9 19.1 1.0
CG A:TYR801 5.0 21.9 1.0
NZ A:LYS820 5.0 42.2 1.0

Chlorine binding site 3 out of 5 in 5k0x

Go back to Chlorine Binding Sites List in 5k0x
Chlorine binding site 3 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541


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 UNC2541 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:34.0
occ:1.00
 HH22 A:ARG687 2.6 40.0 1.0
HA B:MET798 2.8 24.8 1.0
HH22 B:ARG687 2.9 44.1 0.2
HA A:MET798 2.9 16.1 1.0
O B:HOH1036 2.9 22.0 1.0
HG2 B:MET798 3.1 43.2 1.0
HG2 A:MET798 3.1 39.0 1.0
O A:HOH1040 3.3 22.6 1.0
NH2 A:ARG687 3.5 33.3 1.0
CA B:MET798 3.7 20.6 1.0
NH2 B:ARG687 3.7 36.7 0.2
HH22 B:ARG687 3.7 55.6 0.8
HG3 B:MET798 3.8 43.2 1.0
CG B:MET798 3.8 36.0 1.0
CA A:MET798 3.8 13.4 1.0
HH12 A:ARG687 3.8 55.2 1.0
CG A:MET798 3.9 32.5 1.0
HH21 A:ARG687 3.9 40.0 1.0
HG3 A:MET798 4.0 39.0 1.0
HH21 B:ARG687 4.0 55.6 0.8
O B:GLY797 4.0 20.5 1.0
HH21 B:ARG687 4.0 44.1 0.2
N B:MET798 4.1 15.3 1.0
O A:GLY797 4.2 19.8 1.0
NH2 B:ARG687 4.2 46.3 0.8
HD21 B:LEU684 4.2 24.7 1.0
N A:MET798 4.2 17.8 1.0
C B:GLY797 4.2 23.8 1.0
H B:THR799 4.2 17.1 1.0
HH12 B:ARG687 4.3 49.9 0.2
CB B:MET798 4.3 23.3 1.0
HD22 B:LEU684 4.3 24.7 1.0
H A:THR799 4.3 18.3 1.0
HD22 A:LEU684 4.3 21.2 1.0
CB A:MET798 4.3 25.4 1.0
C A:GLY797 4.4 19.7 1.0
CZ A:ARG687 4.4 53.3 1.0
HD21 A:LEU684 4.4 21.2 1.0
NH1 A:ARG687 4.4 46.0 1.0
O B:HOH1015 4.5 31.9 1.0
H B:MET798 4.5 18.4 1.0
CD2 B:LEU684 4.6 20.6 1.0
HB3 B:MET798 4.6 27.9 1.0
HB3 A:MET798 4.6 30.4 1.0
HD23 B:LEU684 4.6 24.7 1.0
H A:MET798 4.7 21.3 1.0
CD2 A:LEU684 4.7 17.7 1.0
CZ B:ARG687 4.7 45.1 0.2
C B:MET798 4.8 18.8 1.0
HD23 A:LEU684 4.8 21.2 1.0
N B:THR799 4.8 14.3 1.0
NH1 B:ARG687 4.9 41.6 0.2
N A:THR799 4.9 15.3 1.0
C A:MET798 4.9 24.9 1.0

Chlorine binding site 4 out of 5 in 5k0x

Go back to Chlorine Binding Sites List in 5k0x
Chlorine binding site 4 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541


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 UNC2541 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:24.3
occ:1.00
 H B:LYS820 2.5 27.9 1.0
HD2 B:PRO802 2.7 28.3 1.0
HA B:LEU819 2.9 34.2 1.0
O B:HOH1016 2.9 30.1 1.0
HA B:TYR801 3.0 30.7 1.0
HD23 B:LEU819 3.1 27.7 1.0
O B:HOH1027 3.1 29.6 1.0
HD2 B:LYS820 3.3 53.8 1.0
N B:LYS820 3.3 23.3 1.0
HG3 B:LYS820 3.3 43.0 1.0
H B:TYR801 3.4 21.9 1.0
HB2 B:LYS820 3.4 32.6 1.0
HZ2 B:TRP791 3.5 25.3 1.0
CD B:PRO802 3.6 23.6 1.0
CA B:LEU819 3.7 28.5 1.0
HD13 A:LEU688 3.8 51.7 1.0
CA B:TYR801 3.9 25.6 1.0
CG B:LYS820 3.9 35.8 1.0
CD2 B:LEU819 3.9 23.1 1.0
HD22 B:LEU819 4.0 27.7 1.0
CD B:LYS820 4.0 44.8 1.0
CB B:LYS820 4.0 27.1 1.0
HD1 B:TYR801 4.0 26.7 1.0
N B:TYR801 4.0 18.3 1.0
HD11 A:LEU688 4.0 51.7 1.0
HD3 B:PRO802 4.0 28.3 1.0
CZ2 B:TRP791 4.0 21.1 1.0
C B:LEU819 4.1 25.9 1.0
HG2 B:PRO802 4.1 30.8 1.0
HB3 B:LEU819 4.2 28.8 1.0
HD22 A:LEU688 4.2 38.1 1.0
CA B:LYS820 4.2 20.9 1.0
HE3 B:LYS820 4.4 61.7 1.0
CG B:PRO802 4.4 25.7 1.0
CD1 A:LEU688 4.4 43.0 1.0
CB B:LEU819 4.4 24.0 1.0
HD21 A:LEU688 4.4 38.1 1.0
N B:PRO802 4.5 18.4 1.0
CD1 B:TYR801 4.5 22.3 1.0
HZ2 B:LYS820 4.6 52.5 1.0
HD21 B:LEU819 4.6 27.7 1.0
HE1 B:TRP791 4.6 29.4 1.0
HG3 B:PRO802 4.6 30.8 1.0
HH2 B:TRP791 4.7 27.8 1.0
C B:TYR801 4.7 21.0 1.0
CE2 B:TRP791 4.7 21.1 1.0
CH2 B:TRP791 4.7 23.2 1.0
O B:ARG818 4.7 26.3 1.0
CE B:LYS820 4.7 51.4 1.0
CG B:LEU819 4.7 28.7 1.0
HD3 B:LYS820 4.7 53.8 1.0
CD2 A:LEU688 4.7 31.8 1.0
N B:LEU819 4.8 22.8 1.0
HG2 B:LYS820 4.8 43.0 1.0
CB B:TYR801 4.9 19.6 1.0
O B:LYS820 4.9 27.4 1.0
NE1 B:TRP791 4.9 24.5 1.0
HB3 B:LYS820 4.9 32.6 1.0
HG B:LEU819 5.0 34.4 1.0
HA B:LYS820 5.0 25.1 1.0
CG B:TYR801 5.0 21.0 1.0

Chlorine binding site 5 out of 5 in 5k0x

Go back to Chlorine Binding Sites List in 5k0x
Chlorine binding site 5 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541


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 UNC2541 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:51.9
occ:1.00
 HH22 B:ARG584 2.0 55.3 1.0
H B:LEU589 2.4 53.2 1.0
HA B:ILE588 2.7 46.5 1.0
NH2 B:ARG584 2.8 46.1 1.0
N B:LEU589 3.2 44.3 1.0
HH21 B:ARG584 3.2 55.3 1.0
HH12 B:ARG584 3.3 65.9 1.0
HB2 B:LEU589 3.5 37.9 1.0
HG B:LEU589 3.6 43.1 1.0
CA B:ILE588 3.6 38.8 1.0
O B:LEU587 3.7 44.6 1.0
CZ B:ARG584 3.8 45.4 1.0
NH1 B:ARG584 3.8 54.9 1.0
C B:ILE588 3.9 27.3 1.0
HD12 B:LEU589 3.9 59.1 1.0
HG23 B:ILE588 4.0 54.1 1.0
CB B:LEU589 4.1 31.6 1.0
CG B:LEU589 4.2 36.0 1.0
CA B:LEU589 4.2 35.2 1.0
HG13 B:ILE588 4.3 59.6 1.0
C B:LEU587 4.4 38.3 1.0
N B:ILE588 4.4 35.0 1.0
CD1 B:LEU589 4.6 49.2 1.0
CB B:ILE588 4.6 37.0 1.0
CG2 B:ILE588 4.6 45.1 1.0
O B:LEU589 4.6 39.7 1.0
HH11 B:ARG584 4.7 65.9 1.0
HG22 B:ILE588 4.8 54.1 1.0
C B:LEU589 4.9 40.8 1.0
CG1 B:ILE588 5.0 49.7 1.0
HA B:LEU589 5.0 42.2 1.0
HD11 B:LEU589 5.0 59.1 1.0
NE B:ARG584 5.0 58.2 1.0

Reference:

A.L.Mciver, W.Zhang, Q.Liu, X.Jiang, M.A.Stashko, J.Nichols, M.J.Miley, J.Norris-Drouin, M.Machius, D.Deryckere, E.Wood, D.K.Graham, H.S.Earp, D.Kireev, S.V.Frye, X.Wang. Discovery of Macrocyclic Pyrimidines As Mertk-Specific Inhibitors. Chemmedchem V. 12 207 2017.
ISSN: ESSN 1860-7187
PubMed: 28032464
DOI: 10.1002/CMDC.201600589
Page generated: Fri Jul 26 10:22:04 2024

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