Atomistry » Fluorine » PDB 6b3c-6bgx » 6b8u
Atomistry »
  Fluorine »
    PDB 6b3c-6bgx »
      6b8u »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy