Chlorine in PDB 6yyf: Crystal Structure of 5-Chloroindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C

Enzymatic activity of Crystal Structure of 5-Chloroindoline-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-Chloroindoline-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-Chloroindoline-2,3-Dione Covalently Bound to the pH Domain of Bruton'S Tyrosine Kinase Mutant R28C, PDB code: 6yyf 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) 36.74 / 1.93
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.9, 60.29, 57.4, 90, 98.93, 90
R / Rfree (%) 19 / 24.9

Other elements in 6yyf:

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

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

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 6yyf

Go back to Chlorine Binding Sites List in 6yyf
Chlorine binding site 1 out of 2 in the Crystal Structure of 5-Chloroindoline-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 Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of 5-Chloroindoline-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:Cl201

b:63.5
occ:1.00
CL A:3IS201 0.0 63.5 1.0
C A:3IS201 1.7 55.7 1.0
C7 A:3IS201 2.7 53.4 1.0
C1 A:3IS201 2.7 54.1 1.0
CD1 A:TYR39 3.4 40.7 1.0
CD1 A:ILE56 3.6 46.4 1.0
O A:LEU37 3.8 36.6 1.0
C6 A:3IS201 4.0 61.7 1.0
C2 A:3IS201 4.0 53.9 1.0
CG1 A:ILE56 4.0 43.3 1.0
CG A:TYR39 4.1 39.5 1.0
CE1 A:TYR39 4.1 40.1 1.0
CE2 A:PHE30 4.2 33.2 1.0
CD2 A:LEU111 4.2 39.9 1.0
CB A:TYR39 4.2 35.6 1.0
CG A:LEU37 4.3 34.7 1.0
N A:TYR39 4.3 31.7 1.0
CA A:SER38 4.4 35.2 1.0
C A:SER38 4.4 35.0 1.0
C A:LEU37 4.4 36.8 1.0
CD2 A:LEU37 4.4 38.9 1.0
O A:GLY54 4.5 33.3 1.0
C3 A:3IS201 4.5 57.1 1.0
C A:GLY54 4.5 35.1 1.0
N A:SER55 4.5 33.8 1.0
N A:ILE56 4.6 42.6 1.0
CA A:SER55 4.7 36.3 1.0
N A:SER38 4.7 32.3 1.0
C A:SER55 4.7 42.3 1.0
CD2 A:PHE30 4.8 32.4 1.0
CB A:ILE56 4.9 42.2 1.0
CA A:TYR39 5.0 33.8 1.0
O A:SER38 5.0 31.5 1.0

Chlorine binding site 2 out of 2 in 6yyf

Go back to Chlorine Binding Sites List in 6yyf
Chlorine binding site 2 out of 2 in the Crystal Structure of 5-Chloroindoline-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 Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 5-Chloroindoline-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:Cl201

b:62.6
occ:1.00
CL B:3IS201 0.0 62.6 1.0
C B:3IS201 1.7 59.4 1.0
C7 B:3IS201 2.7 60.1 1.0
C1 B:3IS201 2.7 62.6 1.0
CD1 B:TYR39 3.3 53.2 1.0
O B:LEU37 3.6 37.2 1.0
CD2 B:LEU111 3.9 39.5 1.0
CE1 B:TYR39 4.0 56.6 1.0
C6 B:3IS201 4.0 63.2 1.0
C2 B:3IS201 4.0 63.4 1.0
CG B:TYR39 4.0 47.3 1.0
CG1 B:ILE56 4.0 51.4 1.0
CB B:TYR39 4.1 42.0 1.0
CE2 B:PHE30 4.1 35.5 1.0
CD1 B:ILE56 4.2 55.2 1.0
CA B:SER55 4.2 43.0 1.0
CG B:LEU37 4.3 35.8 1.0
C B:LEU37 4.3 38.0 1.0
C B:SER38 4.3 36.5 0.5
N B:TYR39 4.4 35.1 1.0
N B:ILE56 4.4 46.2 1.0
C B:SER55 4.4 45.3 1.0
C B:SER38 4.4 36.6 0.5
N B:SER55 4.4 42.3 1.0
C3 B:3IS201 4.5 63.6 1.0
CA B:SER38 4.5 38.0 0.5
CA B:SER38 4.5 37.5 0.5
CD2 B:LEU37 4.5 39.5 1.0
C B:GLY54 4.6 46.2 1.0
O B:GLY54 4.6 39.4 1.0
CD2 B:PHE30 4.6 35.8 1.0
N B:SER38 4.7 37.5 0.5
N B:SER38 4.7 37.8 0.5
O B:SER38 4.7 36.7 0.5
CA B:TYR39 4.9 39.5 1.0
O B:SER38 4.9 36.4 0.5
CB B:ILE56 5.0 47.3 1.0
CB B:LEU37 5.0 38.4 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: Sat Jul 10 12:26:11 2021

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