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Fluorine in PDB 6b8u: Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor

Enzymatic activity of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor

All present enzymatic activity of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor, PDB code: 6b8u was solved by B.A.Appleton, J.Murray, C.M.Shafer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.75 / 2.68
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 93.502, 93.502, 164.703, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor (pdb code 6b8u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor, PDB code: 6b8u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6b8u

Go back to Fluorine Binding Sites List in 6b8u
Fluorine binding site 1 out of 6 in the Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:43.5
occ:1.00
 F31 A:8EN801 0.0 43.5 1.0
C30 A:8EN801 1.3 42.9 1.0
F33 A:8EN801 2.1 44.6 1.0
F32 A:8EN801 2.1 41.9 1.0
C14 A:8EN801 2.4 40.9 1.0
C13 A:8EN801 2.7 42.6 1.0
C15 A:8EN801 3.6 34.4 1.0
CG2 A:ILE572 3.7 36.2 1.0
CD1 A:LEU567 3.9 31.8 1.0
CD2 A:HIS574 4.0 28.9 1.0
C12 A:8EN801 4.1 40.2 1.0
CD2 A:LEU567 4.1 31.7 1.0
CG1 A:VAL504 4.2 33.2 1.0
CG A:HIS574 4.4 27.1 1.0
CA A:HIS574 4.5 24.7 1.0
NE2 A:HIS574 4.5 28.8 1.0
CG A:LEU567 4.6 32.6 1.0
C9 A:8EN801 4.8 31.1 1.0
CB A:HIS574 4.8 24.2 1.0
C11 A:8EN801 5.0 35.6 1.0

Fluorine binding site 2 out of 6 in 6b8u

Go back to Fluorine Binding Sites List in 6b8u
Fluorine binding site 2 out of 6 in the Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:41.9
occ:1.00
 F32 A:8EN801 0.0 41.9 1.0
C30 A:8EN801 1.3 42.9 1.0
F33 A:8EN801 2.1 44.6 1.0
F31 A:8EN801 2.1 43.5 1.0
C14 A:8EN801 2.4 40.9 1.0
C15 A:8EN801 3.0 34.4 1.0
C13 A:8EN801 3.4 42.6 1.0
CD2 A:LEU567 3.8 31.7 1.0
CG2 A:ILE513 4.1 19.0 1.0
CD2 A:LEU505 4.2 34.5 1.0
C9 A:8EN801 4.3 31.1 1.0
CG1 A:VAL504 4.4 33.2 1.0
CD1 A:LEU567 4.4 31.8 1.0
CG2 A:THR508 4.5 19.3 1.0
C12 A:8EN801 4.6 40.2 1.0
CG A:LEU567 4.8 32.6 1.0
CG2 A:ILE572 4.8 36.2 1.0
C11 A:8EN801 5.0 35.6 1.0

Fluorine binding site 3 out of 6 in 6b8u

Go back to Fluorine Binding Sites List in 6b8u
Fluorine binding site 3 out of 6 in the Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:44.6
occ:1.00
 F33 A:8EN801 0.0 44.6 1.0
C30 A:8EN801 1.3 42.9 1.0
F32 A:8EN801 2.1 41.9 1.0
F31 A:8EN801 2.1 43.5 1.0
C14 A:8EN801 2.3 40.9 1.0
C15 A:8EN801 2.9 34.4 1.0
CD2 A:HIS574 3.4 28.9 1.0
C13 A:8EN801 3.5 42.6 1.0
NE2 A:HIS574 3.5 28.8 1.0
CA A:GLY593 3.7 29.4 1.0
C A:GLY593 3.9 33.6 1.0
CD1 A:LEU567 4.0 31.8 1.0
O A:GLY593 4.1 34.4 1.0
N A:GLY593 4.2 30.1 1.0
CG2 A:ILE592 4.2 28.2 1.0
C9 A:8EN801 4.2 31.1 1.0
O A:ILE592 4.3 31.4 1.0
CG A:HIS574 4.4 27.1 1.0
N A:ASP594 4.4 32.1 1.0
C A:ILE592 4.5 32.1 1.0
CE1 A:HIS574 4.6 28.9 1.0
CD2 A:LEU567 4.6 31.7 1.0
C12 A:8EN801 4.7 40.2 1.0
CG2 A:ILE513 4.9 19.0 1.0
C11 A:8EN801 5.0 35.6 1.0
CG A:LEU567 5.0 32.6 1.0

Fluorine binding site 4 out of 6 in 6b8u

Go back to Fluorine Binding Sites List in 6b8u
Fluorine binding site 4 out of 6 in the Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:38.0
occ:1.00
 F31 B:8EN801 0.0 38.0 1.0
C30 B:8EN801 1.3 40.0 1.0
F33 B:8EN801 2.1 38.0 1.0
F32 B:8EN801 2.2 44.6 1.0
C14 B:8EN801 2.4 36.7 1.0
C15 B:8EN801 3.1 33.4 1.0
C13 B:8EN801 3.3 34.8 1.0
CD2 B:LEU567 3.5 20.2 1.0
CG2 B:ILE513 4.1 20.2 1.0
CD1 B:LEU567 4.1 23.1 1.0
CD2 B:LEU505 4.4 29.1 1.0
C9 B:8EN801 4.4 30.8 1.0
CG B:LEU567 4.5 23.7 1.0
C12 B:8EN801 4.5 32.5 1.0
CG2 B:THR508 4.5 16.8 1.0
CG1 B:VAL504 4.6 32.1 1.0
CG2 B:ILE572 4.7 28.7 1.0
C11 B:8EN801 4.9 30.9 1.0
O B:ILE592 5.0 24.2 1.0

Fluorine binding site 5 out of 6 in 6b8u

Go back to Fluorine Binding Sites List in 6b8u
Fluorine binding site 5 out of 6 in the Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:44.6
occ:1.00
 F32 B:8EN801 0.0 44.6 1.0
C30 B:8EN801 1.3 40.0 1.0
F33 B:8EN801 2.1 38.0 1.0
F31 B:8EN801 2.2 38.0 1.0
C14 B:8EN801 2.4 36.7 1.0
C13 B:8EN801 2.8 34.8 1.0
CD1 B:LEU567 3.5 23.1 1.0
C15 B:8EN801 3.6 33.4 1.0
CG2 B:ILE572 3.6 28.7 1.0
CD2 B:HIS574 3.8 33.2 1.0
CD2 B:LEU567 4.0 20.2 1.0
C12 B:8EN801 4.2 32.5 1.0
CG B:HIS574 4.3 32.0 1.0
CA B:HIS574 4.4 27.9 1.0
CG B:LEU567 4.4 23.7 1.0
NE2 B:HIS574 4.4 33.0 1.0
CG1 B:VAL504 4.6 32.1 1.0
CB B:HIS574 4.6 28.4 1.0
C9 B:8EN801 4.8 30.8 1.0
C11 B:8EN801 5.0 30.9 1.0

Fluorine binding site 6 out of 6 in 6b8u

Go back to Fluorine Binding Sites List in 6b8u
Fluorine binding site 6 out of 6 in the Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystals Structure of B-Raf Kinase Domain in Complex with An Imidazopyridinyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:38.0
occ:1.00
 F33 B:8EN801 0.0 38.0 1.0
C30 B:8EN801 1.3 40.0 1.0
F32 B:8EN801 2.1 44.6 1.0
F31 B:8EN801 2.1 38.0 1.0
C14 B:8EN801 2.4 36.7 1.0
C15 B:8EN801 2.8 33.4 1.0
CD2 B:HIS574 3.4 33.2 1.0
NE2 B:HIS574 3.6 33.0 1.0
C13 B:8EN801 3.6 34.8 1.0
CA B:GLY593 3.7 25.4 1.0
CD1 B:LEU567 3.9 23.1 1.0
C B:GLY593 4.0 32.0 1.0
CG2 B:ILE592 4.0 25.5 1.0
N B:GLY593 4.1 24.7 1.0
O B:ILE592 4.1 24.2 1.0
C9 B:8EN801 4.2 30.8 1.0
C B:ILE592 4.3 26.2 1.0
O B:GLY593 4.3 31.8 1.0
CG B:HIS574 4.4 32.0 1.0
N B:ASP594 4.5 31.4 1.0
CD2 B:LEU567 4.6 20.2 1.0
CE1 B:HIS574 4.6 33.2 1.0
C12 B:8EN801 4.7 32.5 1.0
CG B:LEU567 4.9 23.7 1.0
CB B:ILE592 4.9 25.0 1.0
C11 B:8EN801 5.0 30.9 1.0
CG2 B:ILE513 5.0 20.2 1.0

Reference:

A.Smith, Z.J.Ni, D.Poon, Z.Huang, Z.Chen, Q.Zhang, L.Tandeske, H.Merritt, K.Shoemaker, J.Chan, S.Kaufman, K.Huh, J.Murray, B.A.Appleton, S.W.Cowan-Jacob, C.Scheufler, T.Kanazawa, J.M.Jansen, D.Stuart, C.M.Shafer. Imidazo[1,2-A]Pyridin-6-Yl-Benzamide Analogs As Potent Raf Inhibitors. Bioorg. Med. Chem. Lett. V. 27 5221 2017.
ISSN: ESSN 1464-3405
PubMed: 29107542
DOI: 10.1016/J.BMCL.2017.10.047
Page generated: Thu Aug 1 17:59:50 2024

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