Atomistry » Fluorine » PDB 4kbk-4l3l » 4ksp
Atomistry »
  Fluorine »
    PDB 4kbk-4l3l »
      4ksp »

Fluorine in PDB 4ksp: Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632

Enzymatic activity of Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632

All present enzymatic activity of Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632, PDB code: 4ksp was solved by J.K.Yano, O.Masanori, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.00 / 2.93
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 111.495, 111.495, 145.487, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 (pdb code 4ksp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632, PDB code: 4ksp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4ksp

Go back to Fluorine Binding Sites List in 4ksp
Fluorine binding site 1 out of 8 in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632


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 Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:87.6
occ:1.00
F35 A:1SU901 0.0 87.6 1.0
C18 A:1SU901 1.3 86.1 1.0
C15 A:1SU901 2.3 86.4 1.0
C8 A:1SU901 2.4 84.6 1.0
N30 A:1SU901 2.6 82.2 1.0
CG2 A:ILE526 3.0 69.1 1.0
CB A:ILE526 3.5 71.9 1.0
C10 A:1SU901 3.6 88.6 1.0
CG2 A:THR528 3.6 59.6 1.0
C7 A:1SU901 3.6 86.0 1.0
C22 A:1SU901 3.7 82.0 1.0
OE2 A:GLU500 3.8 75.2 1.0
O A:ILE526 4.0 70.9 1.0
CB A:LYS482 4.0 78.9 1.0
C16 A:1SU901 4.1 86.8 1.0
C26 A:1SU901 4.2 87.3 1.0
C A:ILE526 4.3 68.5 1.0
CE A:LYS482 4.3 80.6 1.0
CD A:LYS482 4.4 81.2 1.0
CD1 A:LEU504 4.4 76.8 1.0
CD1 A:ILE526 4.5 79.5 1.0
CA A:ILE526 4.5 71.1 1.0
CG1 A:ILE526 4.5 78.0 1.0
NZ A:LYS482 4.6 80.8 1.0
O33 A:1SU901 4.6 88.3 1.0
CD A:GLU500 4.8 77.3 1.0
CG A:LYS482 4.8 81.7 1.0
N A:VAL527 4.9 66.8 1.0
CB A:THR528 5.0 59.6 1.0
N A:LYS482 5.0 75.2 1.0

Fluorine binding site 2 out of 8 in 4ksp

Go back to Fluorine Binding Sites List in 4ksp
Fluorine binding site 2 out of 8 in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632


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 Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:90.3
occ:1.00
F36 A:1SU901 0.0 90.3 1.0
C27 A:1SU901 1.4 92.4 1.0
F37 A:1SU901 2.2 89.1 1.0
F38 A:1SU901 2.2 89.5 1.0
C13 A:1SU901 2.4 94.5 1.0
C4 A:1SU901 2.8 0.4 1.0
C9 A:1SU901 3.6 94.2 1.0
CD2 A:HIS573 3.6 65.1 1.0
C2 A:1SU901 4.2 96.3 1.0
CG2 A:ILE571 4.2 69.8 1.0
NE2 A:HIS573 4.3 65.1 1.0
CG1 A:VAL503 4.3 70.8 1.0
CD2 A:LEU566 4.3 66.8 1.0
CD1 A:LEU566 4.3 66.7 1.0
C12 A:1SU901 4.7 99.0 1.0
CG A:HIS573 4.7 62.0 1.0
CG A:LEU566 4.9 66.2 1.0
C3 A:1SU901 4.9 1.0 1.0

Fluorine binding site 3 out of 8 in 4ksp

Go back to Fluorine Binding Sites List in 4ksp
Fluorine binding site 3 out of 8 in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632


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 Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:89.1
occ:1.00
F37 A:1SU901 0.0 89.1 1.0
C27 A:1SU901 1.4 92.4 1.0
F38 A:1SU901 2.1 89.5 1.0
F36 A:1SU901 2.2 90.3 1.0
C13 A:1SU901 2.4 94.5 1.0
CD2 A:HIS573 3.2 65.1 1.0
C9 A:1SU901 3.2 94.2 1.0
C4 A:1SU901 3.3 0.4 1.0
NE2 A:HIS573 3.3 65.1 1.0
O A:GLY592 3.7 72.1 1.0
CG2 A:ILE591 3.9 60.4 1.0
CA A:GLY592 3.9 69.5 1.0
C A:GLY592 4.0 73.2 1.0
O A:ILE591 4.1 64.4 1.0
N A:GLY592 4.1 63.8 1.0
C A:ILE591 4.2 61.5 1.0
C12 A:1SU901 4.5 99.0 1.0
CD1 A:LEU566 4.5 66.7 1.0
C2 A:1SU901 4.5 96.3 1.0
CG A:HIS573 4.6 62.0 1.0
CE1 A:HIS573 4.6 64.0 1.0
CB A:ILE591 4.8 60.5 1.0
N A:ASP593 4.9 79.7 1.0
C3 A:1SU901 5.0 1.0 1.0

Fluorine binding site 4 out of 8 in 4ksp

Go back to Fluorine Binding Sites List in 4ksp
Fluorine binding site 4 out of 8 in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632


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 Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:89.5
occ:1.00
F38 A:1SU901 0.0 89.5 1.0
C27 A:1SU901 1.4 92.4 1.0
F37 A:1SU901 2.1 89.1 1.0
F36 A:1SU901 2.2 90.3 1.0
C13 A:1SU901 2.4 94.5 1.0
C9 A:1SU901 2.7 94.2 1.0
C4 A:1SU901 3.6 0.4 1.0
CD2 A:LEU504 3.6 76.2 1.0
C12 A:1SU901 4.0 99.0 1.0
CG2 A:ILE512 4.1 61.4 1.0
C2 A:1SU901 4.7 96.3 1.0
O A:ILE591 4.7 64.4 1.0
CG A:LEU504 4.8 74.3 1.0
C3 A:1SU901 4.9 1.0 1.0
CD2 A:LEU566 4.9 66.8 1.0
C26 A:1SU901 4.9 87.3 1.0
CA A:GLY592 4.9 69.5 1.0
CG1 A:VAL503 5.0 70.8 1.0
OG1 A:THR507 5.0 62.4 1.0

Fluorine binding site 5 out of 8 in 4ksp

Go back to Fluorine Binding Sites List in 4ksp
Fluorine binding site 5 out of 8 in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632


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 Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:76.4
occ:1.00
F35 B:1SU901 0.0 76.4 1.0
C18 B:1SU901 1.4 75.8 1.0
C8 B:1SU901 2.3 71.0 1.0
C15 B:1SU901 2.4 75.7 1.0
N30 B:1SU901 2.7 76.8 1.0
CG2 B:ILE526 3.1 68.2 1.0
CB B:ILE526 3.3 70.7 1.0
OE2 B:GLU500 3.5 93.0 1.0
C10 B:1SU901 3.6 75.7 1.0
C7 B:1SU901 3.6 68.5 1.0
CD1 B:LEU504 3.7 68.4 1.0
CD1 B:ILE526 3.8 75.2 1.0
CG2 B:THR528 4.0 67.2 1.0
C22 B:1SU901 4.0 77.7 1.0
C16 B:1SU901 4.1 68.8 1.0
CD B:LYS482 4.1 93.9 1.0
CG1 B:ILE526 4.1 74.4 1.0
CB B:LYS482 4.2 86.9 1.0
O B:ILE526 4.5 69.1 1.0
CD B:GLU500 4.5 92.8 1.0
CA B:ILE526 4.6 70.8 1.0
C B:ILE526 4.6 68.5 1.0
C26 B:1SU901 4.7 81.1 1.0
O33 B:1SU901 4.8 73.8 1.0
CG B:LYS482 4.8 91.8 1.0
CG B:GLU500 4.8 85.7 1.0
NZ B:LYS482 4.9 0.9 1.0
CE B:LYS482 5.0 0.0 1.0

Fluorine binding site 6 out of 8 in 4ksp

Go back to Fluorine Binding Sites List in 4ksp
Fluorine binding site 6 out of 8 in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632


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 Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:88.6
occ:1.00
F36 B:1SU901 0.0 88.6 1.0
C27 B:1SU901 1.4 93.2 1.0
F37 B:1SU901 2.2 92.3 1.0
F38 B:1SU901 2.2 95.7 1.0
C13 B:1SU901 2.4 89.7 1.0
C4 B:1SU901 3.0 91.8 1.0
C9 B:1SU901 3.4 87.8 1.0
CD2 B:HIS573 3.7 61.1 1.0
CG2 B:ILE591 3.8 57.7 1.0
O B:ILE591 3.9 63.2 1.0
NE2 B:HIS573 4.0 61.3 1.0
CA B:GLY592 4.0 86.2 1.0
CD1 B:LEU566 4.1 61.0 1.0
C B:ILE591 4.2 58.9 1.0
N B:GLY592 4.2 81.6 1.0
CD2 B:LEU566 4.3 59.9 1.0
C2 B:1SU901 4.3 94.6 1.0
C12 B:1SU901 4.6 87.6 1.0
CG1 B:ILE512 4.6 63.4 1.0
CB B:ILE591 4.6 56.3 1.0
C B:GLY592 4.7 86.0 1.0
CG2 B:ILE512 4.7 64.2 1.0
CG B:LEU566 4.8 59.1 1.0
CG B:HIS573 4.9 60.1 1.0
C3 B:1SU901 4.9 88.3 1.0
O B:GLY592 5.0 82.2 1.0

Fluorine binding site 7 out of 8 in 4ksp

Go back to Fluorine Binding Sites List in 4ksp
Fluorine binding site 7 out of 8 in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632


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 Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:92.3
occ:1.00
F37 B:1SU901 0.0 92.3 1.0
C27 B:1SU901 1.4 93.2 1.0
F36 B:1SU901 2.2 88.6 1.0
F38 B:1SU901 2.2 95.7 1.0
C13 B:1SU901 2.4 89.7 1.0
C9 B:1SU901 2.7 87.8 1.0
CD2 B:LEU504 3.4 66.4 1.0
C4 B:1SU901 3.6 91.8 1.0
CG2 B:ILE512 3.9 64.2 1.0
C12 B:1SU901 4.0 87.6 1.0
O B:ILE591 4.4 63.2 1.0
CA B:GLY592 4.6 86.2 1.0
CG B:LEU504 4.7 66.6 1.0
C2 B:1SU901 4.7 94.6 1.0
CG2 B:THR507 4.8 64.0 1.0
CG1 B:ILE512 4.8 63.4 1.0
O33 B:1SU901 4.9 73.8 1.0
C3 B:1SU901 4.9 88.3 1.0
C26 B:1SU901 4.9 81.1 1.0
CD2 B:LEU566 4.9 59.9 1.0
OG1 B:THR507 4.9 59.6 1.0

Fluorine binding site 8 out of 8 in 4ksp

Go back to Fluorine Binding Sites List in 4ksp
Fluorine binding site 8 out of 8 in the Crystal Structure of Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632


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 Human B-Raf Bound to A Dfg-Out Inhibitor Tak-632 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:95.7
occ:1.00
F38 B:1SU901 0.0 95.7 1.0
C27 B:1SU901 1.4 93.2 1.0
F37 B:1SU901 2.2 92.3 1.0
F36 B:1SU901 2.2 88.6 1.0
C13 B:1SU901 2.4 89.7 1.0
C4 B:1SU901 3.0 91.8 1.0
C9 B:1SU901 3.4 87.8 1.0
CD2 B:LEU566 3.7 59.9 1.0
CG1 B:VAL503 4.0 67.8 1.0
CG2 B:ILE571 4.2 68.4 1.0
C2 B:1SU901 4.3 94.6 1.0
CD1 B:LEU566 4.3 61.0 1.0
C12 B:1SU901 4.6 87.6 1.0
CG2 B:THR507 4.6 64.0 1.0
CG B:LEU566 4.6 59.1 1.0
CD2 B:HIS573 4.8 61.1 1.0
CD2 B:LEU504 4.9 66.4 1.0
CD1 B:ILE571 4.9 75.2 1.0
C3 B:1SU901 4.9 88.3 1.0

Reference:

M.Okaniwa, M.Hirose, T.Arita, M.Yabuki, A.Nakamura, T.Takagi, T.Kawamoto, N.Uchiyama, A.Sumita, S.Tsutsumi, T.Tottori, Y.Inui, B.C.Sang, J.Yano, K.Aertgeerts, S.Yoshida, T.Ishikawa. Discovery of A Selective Kinase Inhibitor (Tak-632) Targeting Pan-Raf Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives. J.Med.Chem. V. 56 6478 2013.
ISSN: ISSN 0022-2623
PubMed: 23906342
DOI: 10.1021/JM400778D
Page generated: Sun Dec 13 12:06:33 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy