Atomistry » Fluorine » PDB 6yhd-6z4d » 6yyg
Atomistry »
  Fluorine »
    PDB 6yhd-6z4d »
      6yyg »

Fluorine in PDB 6yyg: Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C

Enzymatic activity of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C

All present enzymatic activity of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C, PDB code: 6yyg was solved by P.Brear, J.Wagstaff, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.05 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 68.649, 67.195, 79.641, 90, 99.66, 90
R / Rfree (%) 23 / 29.9

Other elements in 6yyg:

The structure of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C also contains other interesting chemical elements:

Zinc (Zn) 4 atoms
Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C (pdb code 6yyg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C, PDB code: 6yyg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 1 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:51.6
occ:1.00
F1 A:Q1B201 0.0 51.6 1.0
C A:Q1B201 1.3 50.7 1.0
F2 A:Q1B201 2.1 52.1 1.0
F A:Q1B201 2.1 49.8 1.0
O A:Q1B201 2.2 49.3 1.0
C1 A:Q1B201 2.9 47.5 1.0
CD1 A:TYR39 3.1 32.4 1.0
C8 A:Q1B201 3.1 47.6 1.0
CE2 A:PHE30 3.4 25.6 1.0
CE1 A:TYR39 3.7 33.9 1.0
CG A:TYR39 3.8 28.1 1.0
CD2 A:LEU111 3.9 32.1 1.0
CB A:TYR39 4.0 26.1 1.0
CD2 A:PHE30 4.0 26.8 1.0
C2 A:Q1B201 4.1 51.0 1.0
CZ A:PHE30 4.3 27.8 1.0
N A:TYR39 4.4 22.4 1.0
C A:SER38 4.4 24.8 1.0
C7 A:Q1B201 4.4 47.8 1.0
O A:LEU37 4.5 24.2 1.0
CG A:LEU37 4.5 27.4 1.0
CA A:SER38 4.8 25.9 1.0
CZ A:TYR39 4.8 32.1 1.0
CD2 A:LEU37 4.8 28.1 1.0
CD2 A:TYR39 4.8 30.4 1.0
CA A:TYR39 4.8 25.0 1.0
C A:LEU37 4.8 25.0 1.0
O A:SER38 4.8 23.8 1.0
N A:SER38 4.9 25.7 1.0
O A:GLY54 5.0 29.4 1.0

Fluorine binding site 2 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 2 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:49.8
occ:1.00
F A:Q1B201 0.0 49.8 1.0
C A:Q1B201 1.3 50.7 1.0
F2 A:Q1B201 2.1 52.1 1.0
F1 A:Q1B201 2.1 51.6 1.0
O A:Q1B201 2.3 49.3 1.0
C1 A:Q1B201 2.8 47.5 1.0
C2 A:Q1B201 3.2 51.0 1.0
CD1 A:TYR39 3.4 32.4 1.0
N A:SER55 3.5 37.8 1.0
C A:SER55 3.5 39.1 1.0
CE1 A:TYR39 3.6 33.9 1.0
CA A:SER55 3.6 39.0 1.0
C8 A:Q1B201 3.6 47.6 1.0
C A:GLY54 3.7 34.2 1.0
N A:ILE56 3.7 33.3 1.0
O A:LEU37 3.8 24.2 1.0
O A:SER55 3.9 38.7 1.0
O A:GLY54 3.9 29.4 1.0
CG2 A:ILE56 4.0 40.8 1.0
C3 A:Q1B201 4.3 51.3 1.0
CA A:GLY54 4.5 33.5 1.0
CG1 A:ILE56 4.5 37.0 1.0
C7 A:Q1B201 4.6 47.8 1.0
CB A:ILE56 4.6 37.2 1.0
CG A:TYR39 4.6 28.1 1.0
C A:LEU37 4.6 25.0 1.0
CA A:SER38 4.7 25.9 1.0
N A:TYR39 4.7 22.4 1.0
CA A:ILE56 4.8 35.5 1.0
C4 A:Q1B201 4.8 49.4 1.0
C A:SER38 4.9 24.8 1.0
CZ A:TYR39 4.9 32.1 1.0

Fluorine binding site 3 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 3 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:52.1
occ:1.00
F2 A:Q1B201 0.0 52.1 1.0
C A:Q1B201 1.3 50.7 1.0
F A:Q1B201 2.1 49.8 1.0
O A:Q1B201 2.1 49.3 1.0
F1 A:Q1B201 2.1 51.6 1.0
O A:LEU37 3.3 24.2 1.0
CG1 A:ILE56 3.3 37.0 1.0
C1 A:Q1B201 3.4 47.5 1.0
CG A:LEU37 3.6 27.4 1.0
CD1 A:ILE56 3.6 40.7 1.0
CD2 A:LEU37 3.7 28.1 1.0
CB A:LEU37 3.9 27.9 1.0
N A:ILE56 3.9 33.3 1.0
C A:LEU37 3.9 25.0 1.0
CG2 A:ILE56 3.9 40.8 1.0
CD2 A:LEU111 4.0 32.1 1.0
CB A:ILE56 4.1 37.2 1.0
C2 A:Q1B201 4.1 51.0 1.0
C8 A:Q1B201 4.3 47.6 1.0
C A:SER55 4.4 39.1 1.0
CA A:LEU37 4.5 26.6 1.0
N A:SER38 4.6 25.7 1.0
CA A:ILE56 4.6 35.5 1.0
CA A:SER55 4.7 39.0 1.0
CD1 A:TYR39 4.8 32.4 1.0
CD1 A:LEU37 4.9 27.1 1.0
CA A:SER38 4.9 25.9 1.0
CE2 A:PHE30 4.9 25.6 1.0
O A:SER55 5.0 38.7 1.0

Fluorine binding site 4 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 4 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:66.2
occ:1.00
F1 B:Q1B201 0.0 66.2 1.0
C B:Q1B201 1.3 64.3 1.0
F2 B:Q1B201 2.1 59.5 1.0
F B:Q1B201 2.2 58.9 1.0
O B:Q1B201 2.2 57.9 1.0
CD1 B:TYR39 2.6 39.4 1.0
C8 B:Q1B201 2.8 59.5 1.0
C1 B:Q1B201 2.8 59.3 1.0
CE1 B:TYR39 3.1 36.4 1.0
CG B:TYR39 3.4 35.8 1.0
CE2 B:PHE30 3.5 26.9 1.0
CB B:TYR39 3.8 32.8 1.0
CD2 B:LEU111 3.9 34.9 1.0
C7 B:Q1B201 4.1 53.1 1.0
C2 B:Q1B201 4.1 58.6 1.0
CZ B:PHE30 4.1 25.5 1.0
CZ B:TYR39 4.1 44.2 1.0
CD2 B:TYR39 4.3 35.0 1.0
CD2 B:PHE30 4.3 26.5 1.0
N B:TYR39 4.6 26.8 1.0
CE2 B:TYR39 4.6 42.4 1.0
NZ B:LYS12 4.7 55.8 1.0
CD1 B:LEU111 4.7 34.9 1.0
C B:SER38 4.8 29.5 1.0
CA B:TYR39 4.9 28.8 1.0
CG1 B:ILE56 4.9 49.7 1.0
CG B:LEU111 4.9 32.5 1.0

Fluorine binding site 5 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 5 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:58.9
occ:1.00
F B:Q1B201 0.0 58.9 1.0
C B:Q1B201 1.3 64.3 1.0
F2 B:Q1B201 2.2 59.5 1.0
F1 B:Q1B201 2.2 66.2 1.0
O B:Q1B201 2.2 57.9 1.0
C1 B:Q1B201 2.8 59.3 1.0
CD1 B:TYR39 3.0 39.4 1.0
CE1 B:TYR39 3.1 36.4 1.0
N B:SER55 3.2 35.2 1.0
C B:GLY54 3.4 38.0 1.0
C2 B:Q1B201 3.5 58.6 1.0
C8 B:Q1B201 3.6 59.5 1.0
CA B:SER55 3.6 39.1 1.0
C B:SER55 3.6 40.3 1.0
O B:GLY54 3.8 40.2 1.0
CG1 B:ILE56 3.9 49.7 1.0
CA B:GLY54 3.9 41.2 1.0
O B:SER55 4.0 40.0 1.0
N B:ILE56 4.0 38.4 1.0
O B:LEU37 4.0 29.5 1.0
CD1 B:ILE56 4.1 51.9 1.0
CG B:TYR39 4.3 35.8 1.0
CZ B:TYR39 4.4 44.2 1.0
N B:TYR39 4.6 26.8 1.0
C3 B:Q1B201 4.7 56.2 1.0
C7 B:Q1B201 4.7 53.1 1.0
CA B:SER38 4.8 31.5 1.0
CB B:ILE56 4.9 42.9 1.0
CB B:TYR39 4.9 32.8 1.0
C B:LEU37 4.9 29.9 1.0
C B:SER38 4.9 29.5 1.0
N B:GLY54 4.9 42.4 1.0
CA B:ILE56 5.0 41.3 1.0

Fluorine binding site 6 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 6 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:59.5
occ:1.00
F2 B:Q1B201 0.0 59.5 1.0
C B:Q1B201 1.3 64.3 1.0
F1 B:Q1B201 2.1 66.2 1.0
F B:Q1B201 2.2 58.9 1.0
O B:Q1B201 2.2 57.9 1.0
CG1 B:ILE56 3.2 49.7 1.0
O B:LEU37 3.5 29.5 1.0
C1 B:Q1B201 3.5 59.3 1.0
CG B:LEU37 3.7 32.5 1.0
CD2 B:LEU37 3.8 37.2 1.0
CD2 B:LEU111 3.9 34.9 1.0
CB B:ILE56 4.0 42.9 1.0
N B:ILE56 4.1 38.4 1.0
C B:LEU37 4.1 29.9 1.0
CD1 B:ILE56 4.1 51.9 1.0
C8 B:Q1B201 4.2 59.5 1.0
CB B:LEU37 4.2 32.7 1.0
CD1 B:TYR39 4.3 39.4 1.0
C B:SER55 4.4 40.3 1.0
CE2 B:PHE30 4.5 26.9 1.0
C2 B:Q1B201 4.5 58.6 1.0
CA B:ILE56 4.7 41.3 1.0
CA B:SER55 4.7 39.1 1.0
N B:SER38 4.7 29.6 1.0
CE1 B:TYR39 4.8 36.4 1.0
CA B:LEU37 4.8 31.4 1.0
CA B:SER38 4.9 31.5 1.0
N B:SER55 4.9 35.2 1.0
CD2 B:PHE30 4.9 26.5 1.0
CD1 B:LEU37 5.0 34.4 1.0
C B:SER38 5.0 29.5 1.0

Fluorine binding site 7 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 7 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:83.7
occ:1.00
F1 D:Q1B201 0.0 83.7 1.0
C D:Q1B201 1.3 82.0 1.0
F2 D:Q1B201 2.1 73.8 1.0
F D:Q1B201 2.1 87.2 1.0
O D:Q1B201 2.2 75.3 1.0
C1 D:Q1B201 2.9 72.7 1.0
CD1 D:TYR39 3.0 51.8 1.0
C8 D:Q1B201 3.1 70.0 1.0
CE1 D:TYR39 3.5 50.9 1.0
CE2 D:PHE30 3.6 38.0 1.0
CG D:TYR39 3.8 48.8 1.0
CD2 D:LEU111 3.8 43.3 1.0
CB D:TYR39 4.1 45.7 1.0
C2 D:Q1B201 4.2 75.0 1.0
C7 D:Q1B201 4.4 77.5 1.0
CD2 D:PHE30 4.4 38.6 1.0
CD1 D:LEU111 4.4 46.3 1.0
CZ D:PHE30 4.5 40.0 1.0
CZ D:TYR39 4.6 57.9 1.0
CG D:LEU111 4.7 47.0 1.0
CD2 D:TYR39 4.8 56.1 1.0
O D:LEU37 4.8 38.4 1.0
CG D:LEU37 4.9 43.1 1.0

Fluorine binding site 8 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 8 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:87.2
occ:1.00
F D:Q1B201 0.0 87.2 1.0
C D:Q1B201 1.3 82.0 1.0
F1 D:Q1B201 2.1 83.7 1.0
F2 D:Q1B201 2.1 73.8 1.0
O D:Q1B201 2.3 75.3 1.0
C1 D:Q1B201 2.8 72.7 1.0
CD1 D:TYR39 3.1 51.8 1.0
CE1 D:TYR39 3.2 50.9 1.0
N D:SER55 3.4 47.6 1.0
C2 D:Q1B201 3.5 75.0 1.0
C8 D:Q1B201 3.6 70.0 1.0
C D:SER55 3.7 47.0 1.0
C D:GLY54 3.7 46.6 1.0
CA D:SER55 3.7 51.4 1.0
N D:ILE56 3.8 48.0 1.0
O D:LEU37 4.1 38.4 1.0
O D:GLY54 4.2 43.5 1.0
O D:SER55 4.3 48.8 1.0
CA D:GLY54 4.3 48.0 1.0
CG D:TYR39 4.3 48.8 1.0
CZ D:TYR39 4.5 57.9 1.0
CB D:ILE56 4.6 56.1 1.0
C3 D:Q1B201 4.6 76.6 1.0
C7 D:Q1B201 4.7 77.5 1.0
CG2 D:ILE56 4.7 57.5 1.0
CA D:ILE56 4.8 51.0 1.0
CB D:TYR39 5.0 45.7 1.0

Fluorine binding site 9 out of 9 in 6yyg

Go back to Fluorine Binding Sites List in 6yyg
Fluorine binding site 9 out of 9 in the Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of 5-(Trifluoromethoxy)Indoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:73.8
occ:1.00
F2 D:Q1B201 0.0 73.8 1.0
C D:Q1B201 1.3 82.0 1.0
F1 D:Q1B201 2.1 83.7 1.0
F D:Q1B201 2.1 87.2 1.0
O D:Q1B201 2.2 75.3 1.0
CG2 D:ILE56 3.3 57.5 1.0
C1 D:Q1B201 3.5 72.7 1.0
CB D:ILE56 3.7 56.1 1.0
O D:LEU37 3.8 38.4 1.0
CD2 D:LEU111 3.9 43.3 1.0
N D:ILE56 3.9 48.0 1.0
CG D:LEU37 4.1 43.1 1.0
CD2 D:LEU37 4.1 43.2 1.0
C8 D:Q1B201 4.3 70.0 1.0
C2 D:Q1B201 4.4 75.0 1.0
CA D:ILE56 4.5 51.0 1.0
C D:SER55 4.5 47.0 1.0
C D:LEU37 4.6 40.2 1.0
CD1 D:TYR39 4.6 51.8 1.0
CB D:LEU37 4.7 41.9 1.0
CG1 D:ILE56 4.9 63.7 1.0
CA D:SER55 4.9 51.4 1.0
CD1 D:ILE56 5.0 69.0 1.0

Reference:

P.Brear, G.Fischer, M.May, T.Pantelejevs, R.Mathieu, M.Rossmann, J.Wagstaff, B.Blaszczyk, M.Hyvonen. Optimising Crystallographic Systems For Structure-Guided Drug Discovery To Be Published.
Page generated: Tue Jul 15 18:01:24 2025

Last articles

Mg in 4X5C
Mg in 4X5E
Mg in 4X5V
Mg in 4X5B
Mg in 4X59
Mg in 4X58
Mg in 4X4V
Mg in 4X4S
Mg in 4X4R
Mg in 4X4Q
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy