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Chlorine in PDB 7cqe: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762:
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 Azd-7762, PDB code: 7cqe was solved by T.H.Park, B.I.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.53 / 2.69
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 116.118, 69.203, 92.606, 90.00, 118.42, 90.00
R / Rfree (%) 19.7 / 25.9

Other elements in 7cqe:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762 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 Azd-7762 (pdb code 7cqe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 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 Azd-7762, PDB code: 7cqe:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7cqe

Go back to Chlorine Binding Sites List in 7cqe
Chlorine binding site 1 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762


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 Azd-7762 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:41.0
occ:1.00
 NH2 A:ARG584 3.1 36.1 1.0
N A:LEU589 3.3 39.0 1.0
CA A:ILE588 3.8 44.6 1.0
NH1 A:ARG584 3.9 38.6 1.0
CZ A:ARG584 3.9 36.7 1.0
CB A:LEU589 3.9 40.4 1.0
C A:ILE588 4.0 40.7 1.0
O A:LEU587 4.1 38.1 1.0
CG A:LEU589 4.2 45.6 1.0
CA A:LEU589 4.2 39.6 1.0
CB A:ILE588 4.5 51.1 1.0
O A:LEU589 4.5 31.5 1.0
CD1 A:LEU589 4.8 45.4 1.0
N A:ILE588 4.8 38.8 1.0
C A:LEU587 4.8 38.6 1.0
CD1 A:ILE588 4.9 59.0 1.0
C A:LEU589 4.9 35.9 1.0

Chlorine binding site 2 out of 6 in 7cqe

Go back to Chlorine Binding Sites List in 7cqe
Chlorine binding site 2 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762


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 Azd-7762 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:69.8
occ:1.00
 O A:TYR676 4.2 33.2 1.0
CD2 A:TYR682 4.2 22.2 1.0
CD1 A:TYR676 4.2 36.0 1.0
CA A:TYR676 4.5 32.8 1.0
CE2 A:TYR682 4.5 22.4 1.0
C A:TYR676 4.7 29.4 1.0
CD2 A:TYR685 4.7 40.4 1.0
CD A:PRO692 5.0 38.5 1.0
CE1 A:TYR676 5.0 39.6 1.0

Chlorine binding site 3 out of 6 in 7cqe

Go back to Chlorine Binding Sites List in 7cqe
Chlorine binding site 3 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762


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 Azd-7762 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:34.6
occ:1.00
 N A:LYS820 3.3 31.5 1.0
CA A:LEU819 3.7 33.3 1.0
CG A:LYS820 3.7 43.6 1.0
CA A:TYR801 3.7 29.1 1.0
CD2 A:LEU819 3.7 35.5 1.0
CD A:PRO802 3.8 27.7 1.0
CE A:LYS820 3.8 46.7 1.0
CB A:LYS820 3.9 38.1 1.0
C A:LEU819 4.0 31.8 1.0
N A:TYR801 4.0 32.6 1.0
CA A:LYS820 4.2 34.1 1.0
CD1 A:TYR801 4.3 29.0 1.0
O A:ARG818 4.3 42.3 1.0
CD A:LYS820 4.4 45.7 1.0
CG A:PRO802 4.4 29.6 1.0
N A:PRO802 4.4 26.1 1.0
CZ2 A:TRP791 4.4 28.8 1.0
CB A:LEU819 4.5 36.2 1.0
C A:TYR801 4.5 28.0 1.0
CD1 C:LEU688 4.6 46.0 1.0
N A:LEU819 4.6 34.5 1.0
CB A:TYR801 4.7 28.3 1.0
CG A:LEU819 4.7 37.3 1.0
NZ A:LYS820 4.7 48.6 1.0
CG A:TYR801 4.8 29.8 1.0
C A:ARG818 4.9 33.9 1.0
CE2 A:TRP791 4.9 28.4 1.0
O A:LYS820 5.0 33.2 1.0
NE1 A:TRP791 5.0 27.9 1.0

Chlorine binding site 4 out of 6 in 7cqe

Go back to Chlorine Binding Sites List in 7cqe
Chlorine binding site 4 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762


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 Azd-7762 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:46.8
occ:1.00
 O A:ARG818 3.4 42.3 1.0
N A:ARG818 3.5 37.1 1.0
C A:ARG818 4.0 33.9 1.0
CA A:ARG818 4.1 33.6 1.0
CB A:ARG818 4.2 33.4 1.0
CG A:LYS820 4.4 43.6 1.0
C A:HIS817 4.5 40.4 1.0
CA A:HIS817 4.5 41.9 1.0
O A:LEU819 4.8 34.9 1.0
CB A:HIS817 5.0 44.9 1.0
CL A:CL905 5.0 47.6 1.0
ND1 A:HIS817 5.0 48.4 1.0
OH A:TYR830 5.0 28.3 1.0

Chlorine binding site 5 out of 6 in 7cqe

Go back to Chlorine Binding Sites List in 7cqe
Chlorine binding site 5 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762


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 Azd-7762 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:47.6
occ:1.00
 N A:GLN821 3.2 30.1 1.0
OG1 C:THR690 3.3 72.3 1.0
CA A:LYS820 3.7 34.1 1.0
CB A:LYS820 3.9 38.1 1.0
C A:LYS820 3.9 31.2 1.0
CB A:GLN821 4.0 28.5 1.0
OH A:TYR830 4.2 28.3 1.0
CB C:THR690 4.2 66.6 1.0
CA A:GLN821 4.2 31.7 1.0
CG A:LYS820 4.4 43.6 1.0
CE2 A:TYR830 4.5 29.6 1.0
CZ A:TYR830 4.5 30.1 1.0
N C:THR690 4.7 58.4 1.0
O A:GLN821 4.9 34.0 1.0
CA C:THR690 5.0 64.4 1.0
CL A:CL904 5.0 46.8 1.0

Chlorine binding site 6 out of 6 in 7cqe

Go back to Chlorine Binding Sites List in 7cqe
Chlorine binding site 6 out of 6 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Azd-7762


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 Azd-7762 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl901

b:29.9
occ:1.00
 N C:LYS820 3.3 29.1 1.0
CG C:LYS820 3.6 36.5 1.0
CD C:PRO802 3.6 32.9 1.0
CD2 C:LEU819 3.6 31.3 1.0
CA C:LEU819 3.7 35.1 1.0
CD C:LYS820 3.8 38.8 1.0
CA C:TYR801 3.8 31.3 1.0
CB C:LYS820 4.0 31.9 1.0
C C:LEU819 4.0 31.5 1.0
N C:TYR801 4.0 34.9 1.0
CG C:PRO802 4.2 33.8 1.0
CA C:LYS820 4.2 31.7 1.0
CZ2 C:TRP791 4.3 27.0 1.0
CD1 C:TYR801 4.4 30.8 1.0
N C:PRO802 4.4 31.7 1.0
CB C:LEU819 4.5 34.4 1.0
O C:ARG818 4.5 44.3 1.0
CD1 A:LEU688 4.6 36.4 1.0
C C:TYR801 4.6 33.6 1.0
CE C:LYS820 4.6 40.8 1.0
CG C:LEU819 4.6 33.1 1.0
N C:LEU819 4.7 35.6 1.0
CB C:TYR801 4.8 29.3 1.0
CE2 C:TRP791 4.8 26.8 1.0
CG C:TYR801 4.9 32.6 1.0
NE1 C:TRP791 4.9 27.9 1.0
O C:LYS820 5.0 28.8 1.0
C C:ARG818 5.0 37.8 1.0
NZ C:LYS820 5.0 44.1 1.0

Reference:

T.H.Park, S.H.Bae, S.M.Bong, S.E.Ryu, H.Jang, B.I.Lee. Crystal Structure of the Kinase Domain of Mertk in Complex with AZD7762 Provides Clues For Structure-Based Drug Development. Int J Mol Sci V. 21 2020.
ISSN: ESSN 1422-0067
PubMed: 33114206
DOI: 10.3390/IJMS21217878
Page generated: Mon Jul 29 19:51:02 2024

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