Fluorine in PDB 6tfp: Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor

Enzymatic activity of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor

All present enzymatic activity of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor, PDB code: 6tfp was solved by C.Scheufler, A.Hinniger, S.Gutmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.62 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 206.820, 86.480, 160.650, 90.00, 129.84, 90.00
R / Rfree (%) 18.6 / 20.4

Other elements in 6tfp:

The structure of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor (pdb code 6tfp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor, PDB code: 6tfp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 6tfp

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Fluorine binding site 1 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:40.5
occ:1.00
 F18 A:N6Z702 0.0 40.5 1.0
C12 A:N6Z702 1.3 42.4 1.0
C13 A:N6Z702 2.4 42.0 1.0
C11 A:N6Z702 2.4 41.4 1.0
C A:GLY409 3.0 50.6 1.0
O A:GLY409 3.3 50.8 1.0
N A:THR410 3.3 47.2 1.0
CB A:VAL416 3.3 43.3 1.0
CA A:GLY409 3.4 46.5 1.0
N A:GLY409 3.5 47.3 1.0
C10 A:N6Z702 3.6 39.9 1.0
CG2 A:VAL416 3.6 42.0 1.0
C7 A:N6Z702 3.7 40.0 1.0
C34 A:N6Z702 3.7 41.2 1.0
C A:THR410 3.8 50.4 1.0
CA A:THR410 3.8 47.8 1.0
C A:LEU408 3.9 49.8 1.0
O A:THR410 4.1 50.5 1.0
N A:GLY411 4.1 45.5 1.0
O A:LEU408 4.2 49.2 1.0
C31 A:N6Z702 4.2 44.8 1.0
C9 A:N6Z702 4.2 34.1 1.0
CA A:VAL416 4.3 42.5 1.0
CG1 A:VAL416 4.3 42.3 1.0
N A:VAL416 4.3 43.3 1.0
CB A:LEU408 4.3 44.9 1.0
O A:VAL416 4.4 47.0 1.0
N32 A:N6Z702 4.5 41.8 1.0
O14 A:N6Z702 4.6 42.0 1.0
O A:HOH928 4.7 53.0 1.0
CA A:LEU408 4.7 46.1 1.0
C A:VAL416 4.7 47.6 1.0
N17 A:N6Z702 4.8 40.2 1.0
C15 A:N6Z702 4.8 42.5 1.0
C6 A:N6Z702 4.8 39.9 1.0
CA A:GLY411 4.9 44.0 1.0

Fluorine binding site 2 out of 10 in 6tfp

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Fluorine binding site 2 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:37.7
occ:1.00
 F27 A:N6Z702 0.0 37.7 1.0
C22 A:N6Z702 1.3 38.1 1.0
C23 A:N6Z702 2.4 37.6 1.0
C20 A:N6Z702 2.4 38.4 1.0
O21 A:N6Z702 2.7 43.0 1.0
C19 A:N6Z702 2.8 41.1 1.0
OD1 A:ASP539 3.2 44.0 1.0
NZ A:LYS430 3.3 42.3 1.0
CE A:LYS430 3.4 43.0 1.0
CD2 A:PHE413 3.5 42.5 1.0
CG A:ASP539 3.6 42.8 1.0
CD A:LYS430 3.6 43.3 1.0
CD1 A:LEU542 3.6 42.5 1.0
C26 A:N6Z702 3.6 37.0 1.0
C24 A:N6Z702 3.7 38.2 1.0
CE2 A:PHE413 3.7 43.9 1.0
O A:HOH887 3.9 40.1 1.0
N17 A:N6Z702 4.0 40.2 1.0
C25 A:N6Z702 4.1 34.4 1.0
OD2 A:ASP539 4.2 49.6 1.0
CB A:ASP539 4.2 37.3 1.0
CG A:PHE413 4.7 42.4 1.0
CB A:LEU542 4.8 38.3 1.0
CG A:LEU542 4.9 42.9 1.0
CG A:LYS430 4.9 40.9 1.0
C28 A:N6Z702 4.9 36.9 1.0
N A:GLN412 4.9 41.3 1.0

Fluorine binding site 3 out of 10 in 6tfp

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Fluorine binding site 3 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:41.6
occ:1.00
 F18 B:N6Z701 0.0 41.6 1.0
C12 B:N6Z701 1.3 37.2 1.0
C13 B:N6Z701 2.3 34.8 1.0
C11 B:N6Z701 2.4 38.4 1.0
C B:GLY409 3.0 54.5 1.0
N B:THR410 3.2 51.3 1.0
O B:GLY409 3.3 52.4 1.0
CA B:GLY409 3.4 50.8 1.0
CB B:VAL416 3.4 43.8 1.0
N B:GLY409 3.5 50.5 1.0
C10 B:N6Z701 3.6 39.7 1.0
C7 B:N6Z701 3.6 37.3 1.0
C34 B:N6Z701 3.7 45.3 1.0
CG2 B:VAL416 3.7 42.5 1.0
CA B:THR410 3.8 52.2 1.0
C B:THR410 3.8 55.5 1.0
C B:LEU408 3.8 50.9 1.0
O B:THR410 4.0 57.6 1.0
O B:LEU408 4.1 48.2 1.0
C9 B:N6Z701 4.1 38.7 1.0
C31 B:N6Z701 4.2 46.5 1.0
N B:GLY411 4.2 48.7 1.0
CB B:LEU408 4.3 44.5 1.0
CA B:VAL416 4.3 43.2 1.0
CG1 B:VAL416 4.3 42.0 1.0
N B:VAL416 4.3 45.0 1.0
O B:VAL416 4.4 46.2 1.0
N32 B:N6Z701 4.5 46.9 1.0
O14 B:N6Z701 4.6 42.6 1.0
CA B:LEU408 4.7 46.3 1.0
N17 B:N6Z701 4.7 42.5 1.0
C B:VAL416 4.7 46.9 1.0
C15 B:N6Z701 4.8 41.8 1.0
O B:HOH909 4.8 49.4 1.0
C6 B:N6Z701 4.8 37.9 1.0
CA B:GLY411 5.0 46.0 1.0

Fluorine binding site 4 out of 10 in 6tfp

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Fluorine binding site 4 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:45.8
occ:1.00
 F27 B:N6Z701 0.0 45.8 1.0
C22 B:N6Z701 1.3 46.2 1.0
C23 B:N6Z701 2.4 44.4 1.0
C20 B:N6Z701 2.4 45.1 1.0
O21 B:N6Z701 2.7 39.6 1.0
C19 B:N6Z701 2.9 43.9 1.0
OD1 B:ASP539 3.1 51.1 1.0
CE B:LYS430 3.3 37.8 1.0
NZ B:LYS430 3.3 41.3 1.0
CD2 B:PHE413 3.5 44.8 1.0
CG B:ASP539 3.5 49.1 1.0
CD B:LYS430 3.6 38.4 1.0
CD1 B:LEU542 3.6 37.9 1.0
C24 B:N6Z701 3.7 41.7 1.0
C26 B:N6Z701 3.7 43.2 1.0
CE2 B:PHE413 3.8 46.7 1.0
O B:HOH842 3.9 41.8 1.0
N17 B:N6Z701 4.1 42.5 1.0
C25 B:N6Z701 4.1 41.9 1.0
CB B:ASP539 4.2 39.3 1.0
OD2 B:ASP539 4.2 53.9 1.0
CG B:PHE413 4.7 44.4 1.0
CG B:LYS430 4.8 37.9 1.0
CG B:LEU542 4.8 38.7 1.0
CB B:LEU542 4.8 37.3 1.0
C28 B:N6Z701 4.9 41.2 1.0
N B:GLN412 5.0 44.1 1.0

Fluorine binding site 5 out of 10 in 6tfp

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Fluorine binding site 5 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F702

b:77.8
occ:1.00
 F18 C:N6Z702 0.0 77.8 1.0
C12 C:N6Z702 1.3 73.7 1.0
C11 C:N6Z702 2.4 72.4 1.0
C13 C:N6Z702 2.4 72.9 1.0
C C:GLY409 2.9 90.0 1.0
O C:GLY409 2.9 90.6 1.0
N C:THR410 3.3 84.5 1.0
CA C:GLY409 3.4 87.0 1.0
CB C:VAL416 3.5 85.3 1.0
N C:GLY409 3.6 89.8 1.0
C10 C:N6Z702 3.6 69.6 1.0
C7 C:N6Z702 3.6 70.6 1.0
C C:THR410 3.7 82.8 1.0
CA C:THR410 3.7 83.7 1.0
CG2 C:VAL416 3.7 82.2 1.0
C34 C:N6Z702 3.8 71.7 1.0
C C:LEU408 4.0 93.0 1.0
O C:THR410 4.0 80.6 1.0
N C:GLY411 4.0 77.5 1.0
C9 C:N6Z702 4.2 69.2 1.0
O C:LEU408 4.2 90.3 1.0
C31 C:N6Z702 4.3 73.5 1.0
N C:VAL416 4.3 87.2 1.0
CA C:VAL416 4.3 86.0 1.0
CG1 C:VAL416 4.4 85.3 1.0
CB C:LEU408 4.4 90.0 1.0
O C:VAL416 4.4 91.8 1.0
N32 C:N6Z702 4.5 70.5 1.0
O14 C:N6Z702 4.6 74.8 1.0
N17 C:N6Z702 4.7 67.8 1.0
CA C:GLY411 4.8 73.6 1.0
CA C:LEU408 4.8 92.1 1.0
C6 C:N6Z702 4.8 72.6 1.0
C C:VAL416 4.8 92.7 1.0
C15 C:N6Z702 4.8 71.8 1.0

Fluorine binding site 6 out of 10 in 6tfp

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Fluorine binding site 6 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F702

b:69.0
occ:1.00
 F27 C:N6Z702 0.0 69.0 1.0
C22 C:N6Z702 1.3 65.3 1.0
C23 C:N6Z702 2.4 61.9 1.0
C20 C:N6Z702 2.4 65.2 1.0
O21 C:N6Z702 2.7 69.4 1.0
C19 C:N6Z702 2.9 68.7 1.0
OD1 C:ASP539 3.2 80.1 1.0
NZ C:LYS430 3.4 70.5 1.0
CE C:LYS430 3.4 75.6 1.0
CD2 C:PHE413 3.4 75.0 1.0
CD C:LYS430 3.6 82.1 1.0
C26 C:N6Z702 3.6 63.5 1.0
O C:HOH814 3.6 53.4 1.0
CG C:ASP539 3.6 76.4 1.0
C24 C:N6Z702 3.6 59.2 1.0
CD1 C:LEU542 3.7 68.1 1.0
CE2 C:PHE413 3.7 74.9 1.0
C25 C:N6Z702 4.1 60.9 1.0
N17 C:N6Z702 4.1 67.8 1.0
OD2 C:ASP539 4.3 80.2 1.0
CB C:ASP539 4.3 65.2 1.0
CG C:PHE413 4.6 76.3 1.0
CG C:LYS430 4.8 79.8 1.0
N C:GLN412 4.9 70.2 1.0
CB C:LEU542 4.9 62.9 1.0
CG C:LEU542 4.9 67.8 1.0
C28 C:N6Z702 4.9 56.9 1.0

Fluorine binding site 7 out of 10 in 6tfp

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Fluorine binding site 7 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F701

b:48.4
occ:1.00
 F18 D:N6Z701 0.0 48.4 1.0
C12 D:N6Z701 1.3 47.4 1.0
C11 D:N6Z701 2.4 44.6 1.0
C13 D:N6Z701 2.4 45.9 1.0
C D:GLY409 3.0 59.9 1.0
N D:THR410 3.3 56.9 1.0
O D:GLY409 3.3 58.6 1.0
CB D:VAL416 3.4 51.5 1.0
CA D:GLY409 3.4 56.6 1.0
N D:GLY409 3.6 57.5 1.0
C10 D:N6Z701 3.6 44.1 1.0
C7 D:N6Z701 3.7 44.4 1.0
CG2 D:VAL416 3.7 49.8 1.0
C D:THR410 3.8 60.1 1.0
CA D:THR410 3.8 57.5 1.0
C34 D:N6Z701 3.8 47.1 1.0
C D:LEU408 3.9 59.7 1.0
O D:THR410 4.0 59.2 1.0
O D:LEU408 4.2 58.7 1.0
C9 D:N6Z701 4.2 42.5 1.0
C31 D:N6Z701 4.2 46.2 1.0
N D:GLY411 4.2 54.9 1.0
CG1 D:VAL416 4.3 51.0 1.0
CA D:VAL416 4.3 52.2 1.0
N D:VAL416 4.3 53.4 1.0
CB D:LEU408 4.4 55.2 1.0
O D:VAL416 4.4 57.6 1.0
N32 D:N6Z701 4.6 48.2 1.0
O14 D:N6Z701 4.6 46.7 1.0
N17 D:N6Z701 4.7 44.3 1.0
CA D:LEU408 4.7 56.5 1.0
C D:VAL416 4.8 58.3 1.0
C6 D:N6Z701 4.8 46.8 1.0
C15 D:N6Z701 4.8 44.1 1.0
CA D:GLY411 5.0 52.3 1.0

Fluorine binding site 8 out of 10 in 6tfp

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Fluorine binding site 8 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F701

b:44.5
occ:1.00
 F27 D:N6Z701 0.0 44.5 1.0
C22 D:N6Z701 1.3 43.2 1.0
C23 D:N6Z701 2.3 42.4 1.0
C20 D:N6Z701 2.4 42.1 1.0
O21 D:N6Z701 2.8 46.0 1.0
C19 D:N6Z701 2.9 45.0 1.0
OD1 D:ASP539 3.1 53.1 1.0
NZ D:LYS430 3.4 51.6 1.0
CE D:LYS430 3.4 51.1 1.0
CD2 D:PHE413 3.5 54.9 1.0
CD D:LYS430 3.6 47.2 1.0
CG D:ASP539 3.6 51.4 1.0
C24 D:N6Z701 3.7 43.0 1.0
C26 D:N6Z701 3.7 41.4 1.0
CD1 D:LEU542 3.7 46.0 1.0
CE2 D:PHE413 3.8 56.6 1.0
O D:HOH852 3.8 46.3 1.0
N17 D:N6Z701 4.1 44.3 1.0
C25 D:N6Z701 4.1 40.6 1.0
CB D:ASP539 4.3 43.4 1.0
OD2 D:ASP539 4.3 53.3 1.0
CG D:PHE413 4.7 55.4 1.0
CG D:LYS430 4.8 51.3 1.0
CB D:LEU542 4.9 41.1 1.0
CG D:LEU542 4.9 46.5 1.0
C28 D:N6Z701 4.9 42.6 1.0
N D:GLN412 4.9 50.7 1.0

Fluorine binding site 9 out of 10 in 6tfp

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Fluorine binding site 9 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F701

b:43.7
occ:1.00
 F18 E:N6Z701 0.0 43.7 1.0
C12 E:N6Z701 1.3 42.0 1.0
C11 E:N6Z701 2.3 39.9 1.0
C13 E:N6Z701 2.4 43.8 1.0
C E:GLY409 3.1 56.0 1.0
N E:THR410 3.3 51.8 1.0
O E:GLY409 3.4 55.2 1.0
CB E:VAL416 3.4 47.5 1.0
CA E:GLY409 3.5 54.2 1.0
N E:GLY409 3.6 55.6 1.0
C10 E:N6Z701 3.6 43.1 1.0
C7 E:N6Z701 3.7 44.1 1.0
CG2 E:VAL416 3.7 45.1 1.0
C E:THR410 3.7 53.3 1.0
C34 E:N6Z701 3.8 47.5 1.0
CA E:THR410 3.8 51.7 1.0
O E:THR410 3.9 53.2 1.0
C E:LEU408 4.0 58.4 1.0
N E:GLY411 4.1 47.8 1.0
C9 E:N6Z701 4.2 42.7 1.0
C31 E:N6Z701 4.2 49.2 1.0
O E:LEU408 4.2 57.3 1.0
CG1 E:VAL416 4.3 48.0 1.0
CA E:VAL416 4.3 47.7 1.0
CB E:LEU408 4.4 52.9 1.0
N E:VAL416 4.4 48.4 1.0
O E:VAL416 4.5 55.7 1.0
N32 E:N6Z701 4.5 47.6 1.0
O14 E:N6Z701 4.5 44.9 1.0
O E:HOH843 4.7 56.9 1.0
N17 E:N6Z701 4.7 45.9 1.0
C15 E:N6Z701 4.7 46.1 1.0
CA E:LEU408 4.8 54.8 1.0
C6 E:N6Z701 4.8 44.7 1.0
C E:VAL416 4.8 56.0 1.0
CA E:GLY411 4.9 44.7 1.0

Fluorine binding site 10 out of 10 in 6tfp

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Fluorine binding site 10 out of 10 in the Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Btk in Complex with LOU064, A Potent and Highly Selective Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F701

b:42.7
occ:1.00
 F27 E:N6Z701 0.0 42.7 1.0
C22 E:N6Z701 1.3 42.9 1.0
C23 E:N6Z701 2.4 40.5 1.0
C20 E:N6Z701 2.4 42.4 1.0
O21 E:N6Z701 2.8 45.3 1.0
C19 E:N6Z701 2.9 45.1 1.0
OD1 E:ASP539 3.2 54.1 1.0
NZ E:LYS430 3.3 45.2 1.0
CE E:LYS430 3.4 49.7 1.0
CD2 E:PHE413 3.4 50.6 1.0
CG E:ASP539 3.6 53.1 1.0
CD E:LYS430 3.6 45.2 1.0
CD1 E:LEU542 3.6 54.1 1.0
C24 E:N6Z701 3.7 41.1 1.0
C26 E:N6Z701 3.7 40.9 1.0
CE2 E:PHE413 3.7 53.0 1.0
O E:HOH813 3.9 41.7 1.0
N17 E:N6Z701 4.1 45.9 1.0
C25 E:N6Z701 4.2 40.3 1.0
CB E:ASP539 4.2 44.7 1.0
OD2 E:ASP539 4.2 52.0 1.0
CG E:PHE413 4.7 49.8 1.0
CB E:LEU542 4.8 51.0 1.0
CG E:LEU542 4.8 56.3 1.0
CG E:LYS430 4.9 43.6 1.0
C28 E:N6Z701 4.9 41.4 1.0
N E:GLN412 5.0 42.1 1.0

Reference:

D.Angst, F.Gessier, P.Janser, A.Vulpetti, R.Walchli, C.Beerli, A.Littlewood-Evans, J.Dawson, B.Nuesslein-Hildesheim, G.Wieczorek, S.Gutmann, C.Scheufler, A.Hinniger, A.G.Zimmerlin, E.G.Funhoff, R.Pulz, B.Cenni. Discovery of LOU064 (Remibrutinib), A Potent and Highly Selective Covalent Inhibitor of Bruton'S Tyrosine Kinase. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32083858
DOI: 10.1021/ACS.JMEDCHEM.9B01916
Page generated: Sun Dec 13 13:15:15 2020

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