Chlorine in PDB 8qqg: Structure of Braf in Complex with Exarafenib (Kin-2787).

Enzymatic activity of Structure of Braf in Complex with Exarafenib (Kin-2787).

All present enzymatic activity of Structure of Braf in Complex with Exarafenib (Kin-2787).:
2.7.11.1;

Protein crystallography data

The structure of Structure of Braf in Complex with Exarafenib (Kin-2787)., PDB code: 8qqg was solved by A.Schmitt, E.Costanzi, R.Kania, Y.K.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 146.21 / 2.98
Space group I 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 206.778, 206.778, 149.382, 90, 90, 90
R / Rfree (%) 22.4 / 26.1

Other elements in 8qqg:

The structure of Structure of Braf in Complex with Exarafenib (Kin-2787). also contains other interesting chemical elements:

Fluorine (F) 9 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Braf in Complex with Exarafenib (Kin-2787). (pdb code 8qqg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Structure of Braf in Complex with Exarafenib (Kin-2787)., PDB code: 8qqg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 8qqg

Go back to Chlorine Binding Sites List in 8qqg
Chlorine binding site 1 out of 7 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:83.2
occ:1.00
 OG A:SER604 3.4 109.7 1.0
O A:ARG602 3.5 85.0 1.0
CB A:SER604 3.8 109.3 1.0
O A:LYS600 4.3 115.2 1.0
C A:ARG602 4.5 88.4 1.0
N A:SER604 4.6 104.1 1.0
O A:HOH904 4.6 52.5 1.0
CA A:SER604 4.8 107.9 1.0
CA A:ARG602 4.9 87.8 1.0

Chlorine binding site 2 out of 7 in 8qqg

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Chlorine binding site 2 out of 7 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:67.5
occ:1.00
 N A:TYR655 3.0 47.5 1.0
OH A:TYR646 3.3 47.8 1.0
N A:ASP676 3.4 60.7 1.0
CA A:TYR655 3.8 45.0 1.0
CA A:PRO675 3.9 59.8 1.0
C A:PRO654 4.0 50.5 1.0
CA A:PRO654 4.0 52.6 1.0
CZ A:TYR646 4.0 47.5 1.0
CB A:ASP676 4.1 67.0 1.0
CD1 A:TYR655 4.2 39.4 1.0
C A:PRO675 4.2 58.7 1.0
CA A:ASP676 4.4 63.4 1.0
CB A:PRO654 4.4 52.9 1.0
CB A:PRO675 4.5 60.9 1.0
N A:SER656 4.5 48.3 1.0
CE2 A:TYR646 4.6 47.7 1.0
C A:TYR655 4.7 45.8 1.0
NZ A:LYS679 4.7 80.0 1.0
CE1 A:TYR655 4.8 38.5 1.0
CE1 A:TYR646 4.8 47.1 1.0
CG A:TYR655 4.8 40.1 1.0
CB A:TYR655 4.9 42.0 1.0
CD A:LYS679 4.9 78.0 1.0

Chlorine binding site 3 out of 7 in 8qqg

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Chlorine binding site 3 out of 7 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:66.5
occ:1.00
 NE C:ARG508 3.2 45.5 1.0
CZ2 A:TRP449 3.4 57.8 1.0
NE1 A:TRP449 3.4 58.9 1.0
NE A:ARG508 3.4 47.0 1.0
CZ2 C:TRP449 3.6 58.7 1.0
NH2 A:ARG508 3.6 48.0 1.0
CE2 A:TRP449 3.6 58.5 1.0
OD2 C:ASP447 3.9 109.9 1.0
NH2 C:ARG508 3.9 47.6 1.0
CZ A:ARG508 3.9 47.2 1.0
CD C:ARG508 4.0 45.9 1.0
CZ C:ARG508 4.0 46.0 1.0
NE1 C:TRP449 4.0 60.2 1.0
O C:ARG505 4.0 57.7 1.0
O A:ARG505 4.1 62.3 1.0
CE2 C:TRP449 4.1 59.3 1.0
CD A:ARG508 4.5 46.6 1.0
CH2 A:TRP449 4.5 57.7 1.0
CG C:ASP447 4.5 109.9 1.0
CD1 A:TRP449 4.6 59.1 1.0
CH2 C:TRP449 4.6 58.6 1.0
CG C:ARG508 4.6 46.0 1.0
CD2 A:TRP449 4.9 59.1 1.0
CG A:ARG508 4.9 47.2 1.0
OD1 C:ASP447 5.0 112.7 1.0

Chlorine binding site 4 out of 7 in 8qqg

Go back to Chlorine Binding Sites List in 8qqg
Chlorine binding site 4 out of 7 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl802

b:62.7
occ:1.00
 N B:GLU548 3.3 58.8 1.0
CA B:PHE547 3.8 54.4 1.0
CB B:GLU548 4.1 67.0 1.0
C B:PHE547 4.1 55.4 1.0
CD1 B:PHE547 4.1 48.7 1.0
CG B:GLU548 4.1 71.9 1.0
CB B:LYS551 4.1 53.1 1.0
CA B:GLU548 4.3 62.5 1.0
CB B:PHE547 4.4 52.9 1.0
CG B:LYS551 4.4 54.0 1.0
CD B:GLU548 4.7 78.3 1.0
CG B:PHE547 4.7 49.9 1.0
OE1 B:GLU548 4.8 81.2 1.0
O B:LYS546 4.9 57.4 1.0
O B:GLU548 4.9 63.7 1.0
N B:PHE547 5.0 55.5 1.0

Chlorine binding site 5 out of 7 in 8qqg

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Chlorine binding site 5 out of 7 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:54.4
occ:1.00
 N B:TYR655 3.1 51.9 1.0
OH B:TYR646 3.4 44.1 1.0
N B:ASP676 3.5 58.3 1.0
CD1 B:TYR655 3.8 47.8 1.0
CA B:PRO675 3.8 56.4 1.0
CA B:TYR655 3.8 53.1 1.0
CA B:PRO654 3.9 48.5 1.0
C B:PRO654 4.0 49.6 1.0
C B:PRO675 4.2 57.2 1.0
CB B:PRO654 4.2 48.5 1.0
CZ B:TYR646 4.2 43.3 1.0
CB B:ASP676 4.2 65.3 1.0
CE1 B:TYR655 4.4 47.8 1.0
NZ B:LYS679 4.4 58.5 0.0
CA B:ASP676 4.5 61.0 1.0
CB B:PRO675 4.5 57.1 1.0
CG B:TYR655 4.6 48.8 1.0
O B:SER674 4.7 55.6 1.0
CB B:TYR655 4.7 51.1 1.0
N B:PRO675 4.8 54.6 1.0
CE1 B:TYR646 4.8 43.3 1.0
CE2 B:TYR646 4.9 42.6 1.0
C B:TYR655 4.9 56.6 1.0
N B:SER656 5.0 59.5 1.0

Chlorine binding site 6 out of 7 in 8qqg

Go back to Chlorine Binding Sites List in 8qqg
Chlorine binding site 6 out of 7 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl802

b:67.3
occ:1.00
 N C:LYS698 3.6 59.3 1.0
CD C:LYS698 3.8 68.1 1.0
CA C:LYS697 3.8 58.2 1.0
CE C:LYS698 3.9 70.1 1.0
CG C:LYS698 3.9 65.3 1.0
NZ C:LYS698 4.1 72.0 1.0
C C:LYS697 4.2 58.5 1.0
CB C:LYS698 4.3 62.2 1.0
NZ C:LYS697 4.3 63.3 0.0
CE C:LYS697 4.3 63.8 1.0
CB C:LYS697 4.5 58.2 1.0
O C:LEU696 4.5 57.2 1.0
CA C:LYS698 4.6 60.3 1.0
CG C:LYS697 4.6 60.8 1.0
N C:LYS697 4.8 56.8 1.0

Chlorine binding site 7 out of 7 in 8qqg

Go back to Chlorine Binding Sites List in 8qqg
Chlorine binding site 7 out of 7 in the Structure of Braf in Complex with Exarafenib (Kin-2787).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Braf in Complex with Exarafenib (Kin-2787). within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl803

b:61.4
occ:1.00
 N C:ASP676 3.2 62.5 1.0
N C:TYR655 3.3 40.3 1.0
OH C:TYR646 3.4 44.4 1.0
CA C:PRO675 3.7 57.2 1.0
CB C:ASP676 3.9 66.9 1.0
C C:PRO675 4.0 59.5 1.0
CA C:TYR655 4.0 40.5 1.0
CA C:PRO654 4.1 41.3 1.0
CD1 C:TYR655 4.1 34.6 1.0
CA C:ASP676 4.2 63.6 1.0
CZ C:TYR646 4.2 43.0 1.0
C C:PRO654 4.2 41.5 1.0
CB C:PRO675 4.4 56.2 1.0
CB C:PRO654 4.4 41.0 1.0
CE1 C:TYR655 4.7 33.7 1.0
O C:SER674 4.7 57.8 1.0
CE2 C:TYR646 4.8 42.5 1.0
CE1 C:TYR646 4.9 42.3 1.0
N C:PRO675 4.9 57.1 1.0
CG C:TYR655 4.9 35.2 1.0
CD C:LYS679 4.9 69.4 1.0
N C:SER656 5.0 47.9 1.0

Reference:

A.Schmitt, E.Costanzi, R.Kania, Y.K.Chen. Structure of Braf in Complex with Exarafenib (Kin-2787). To Be Published.
Page generated: Tue Jul 30 12:03:03 2024

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