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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

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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

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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

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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

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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

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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

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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

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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: Fri Aug 2 04:54:13 2024

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