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Fluorine in PDB 4r5y: The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor

Enzymatic activity of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor

All present enzymatic activity of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor, PDB code: 4r5y was solved by Y.Feng, H.Peng, Y.Zhang, Y.Liu, M.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.18 / 3.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.395, 101.601, 109.786, 90.00, 90.00, 90.00
R / Rfree (%) 22.5 / 30.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor (pdb code 4r5y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor, PDB code: 4r5y:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4r5y

Go back to Fluorine Binding Sites List in 4r5y
Fluorine binding site 1 out of 6 in the The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:49.3
occ:1.00
 F2 A:3K3801 0.0 49.3 1.0
C19 A:3K3801 1.3 49.7 1.0
F1 A:3K3801 2.1 49.1 1.0
F A:3K3801 2.2 49.9 1.0
C18 A:3K3801 2.3 50.2 1.0
C17 A:3K3801 2.9 50.9 1.0
CD2 A:HIS574 3.3 48.3 1.0
C20 A:3K3801 3.5 50.1 1.0
CD2 A:LEU567 4.0 46.6 1.0
NE2 A:HIS574 4.0 48.8 1.0
CG A:HIS574 4.1 47.8 1.0
CD1 A:LEU567 4.2 45.7 1.0
C16 A:3K3801 4.3 51.1 1.0
CG2 A:ILE572 4.5 45.6 1.0
CB A:HIS574 4.6 47.4 1.0
C21 A:3K3801 4.6 51.1 1.0
CA A:HIS574 4.7 47.3 1.0
CG A:LEU567 4.8 45.6 1.0
C15 A:3K3801 5.0 51.1 1.0
CE1 A:HIS574 5.0 48.6 1.0

Fluorine binding site 2 out of 6 in 4r5y

Go back to Fluorine Binding Sites List in 4r5y
Fluorine binding site 2 out of 6 in the The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:49.9
occ:1.00
 F A:3K3801 0.0 49.9 1.0
C19 A:3K3801 1.3 49.7 1.0
F1 A:3K3801 2.1 49.1 1.0
F2 A:3K3801 2.2 49.3 1.0
C18 A:3K3801 2.3 50.2 1.0
C17 A:3K3801 3.1 50.9 1.0
C20 A:3K3801 3.3 50.1 1.0
CD2 A:LEU567 3.6 46.6 1.0
O A:VAL504 4.0 50.4 1.0
CG2 A:THR508 4.1 48.4 1.0
CG2 A:VAL504 4.2 50.3 1.0
CG2 A:ILE572 4.2 45.6 1.0
C16 A:3K3801 4.4 51.1 1.0
C21 A:3K3801 4.5 51.1 1.0
CG2 A:ILE513 4.6 47.4 1.0
CD1 A:ILE572 4.7 46.1 1.0
CD2 A:LEU505 4.7 50.6 1.0
C A:VAL504 4.7 50.2 1.0
CB A:VAL504 4.9 50.0 1.0
CG A:LEU567 4.9 45.6 1.0
C15 A:3K3801 5.0 51.1 1.0

Fluorine binding site 3 out of 6 in 4r5y

Go back to Fluorine Binding Sites List in 4r5y
Fluorine binding site 3 out of 6 in the The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:49.1
occ:1.00
 F1 A:3K3801 0.0 49.1 1.0
C19 A:3K3801 1.3 49.7 1.0
F2 A:3K3801 2.1 49.3 1.0
F A:3K3801 2.1 49.9 1.0
C18 A:3K3801 2.3 50.2 1.0
C20 A:3K3801 2.6 50.1 1.0
CG2 A:ILE513 3.4 47.4 1.0
C17 A:3K3801 3.6 50.9 1.0
CD2 A:LEU567 3.7 46.6 1.0
C21 A:3K3801 4.0 51.1 1.0
O A:ILE592 4.1 47.9 1.0
CA A:GLY593 4.4 49.3 1.0
CD1 A:LEU567 4.4 45.7 1.0
CD1 A:ILE513 4.5 46.3 1.0
CD2 A:HIS574 4.6 48.3 1.0
C A:ILE592 4.6 48.1 1.0
CG A:LEU567 4.7 45.6 1.0
C16 A:3K3801 4.7 51.1 1.0
N A:GLY593 4.7 48.7 1.0
CB A:ILE513 4.8 46.9 1.0
C15 A:3K3801 4.9 51.1 1.0
CG2 A:THR508 4.9 48.4 1.0
CG2 A:ILE592 4.9 47.2 1.0
N1 A:3K3801 5.0 51.3 1.0

Fluorine binding site 4 out of 6 in 4r5y

Go back to Fluorine Binding Sites List in 4r5y
Fluorine binding site 4 out of 6 in the The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:49.2
occ:1.00
 F2 B:3K3801 0.0 49.2 1.0
C19 B:3K3801 1.3 49.9 1.0
F1 B:3K3801 2.1 50.0 1.0
F B:3K3801 2.2 49.9 1.0
C18 B:3K3801 2.3 50.0 1.0
C17 B:3K3801 3.2 49.8 1.0
C20 B:3K3801 3.2 49.8 1.0
CD1 B:LEU567 3.4 47.6 1.0
CG B:HIS574 3.8 48.7 1.0
CD2 B:HIS574 3.9 48.5 1.0
CB B:HIS574 4.1 48.8 1.0
CD2 B:LEU567 4.1 47.7 1.0
ND1 B:HIS574 4.2 48.8 1.0
NE2 B:HIS574 4.3 48.6 1.0
CG B:LEU567 4.4 47.3 1.0
C16 B:3K3801 4.4 49.7 1.0
C21 B:3K3801 4.4 50.0 1.0
CG2 B:ILE592 4.4 47.4 1.0
CE1 B:HIS574 4.5 49.1 1.0
CA B:GLY593 4.5 48.7 1.0
CA B:HIS574 4.9 48.8 1.0
C15 B:3K3801 4.9 49.9 1.0
O B:ILE592 4.9 47.4 1.0
N B:GLY593 4.9 47.8 1.0
CD1 B:ILE513 4.9 46.6 1.0
C B:GLY593 5.0 49.2 1.0

Fluorine binding site 5 out of 6 in 4r5y

Go back to Fluorine Binding Sites List in 4r5y
Fluorine binding site 5 out of 6 in the The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:49.9
occ:1.00
 F B:3K3801 0.0 49.9 1.0
C19 B:3K3801 1.3 49.9 1.0
F1 B:3K3801 2.1 50.0 1.0
F2 B:3K3801 2.2 49.2 1.0
C18 B:3K3801 2.4 50.0 1.0
C17 B:3K3801 2.9 49.8 1.0
CG1 B:VAL504 3.5 48.1 1.0
C20 B:3K3801 3.5 49.8 1.0
CG2 B:ILE572 3.7 47.3 1.0
CD2 B:LEU567 3.9 47.7 1.0
C16 B:3K3801 4.2 49.7 1.0
CD1 B:LEU567 4.2 47.6 1.0
CG B:LEU567 4.7 47.3 1.0
C21 B:3K3801 4.7 50.0 1.0
CB B:HIS574 4.9 48.8 1.0
CB B:ILE572 5.0 47.4 1.0
C15 B:3K3801 5.0 49.9 1.0

Fluorine binding site 6 out of 6 in 4r5y

Go back to Fluorine Binding Sites List in 4r5y
Fluorine binding site 6 out of 6 in the The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Complex Structure of Braf V600E Kinase Domain with A Novel Braf Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:50.0
occ:1.00
 F1 B:3K3801 0.0 50.0 1.0
C19 B:3K3801 1.3 49.9 1.0
F2 B:3K3801 2.1 49.2 1.0
F B:3K3801 2.1 49.9 1.0
C18 B:3K3801 2.3 50.0 1.0
C20 B:3K3801 2.6 49.8 1.0
CD2 B:LEU567 3.4 47.7 1.0
CG2 B:ILE513 3.4 46.8 1.0
C17 B:3K3801 3.6 49.8 1.0
C21 B:3K3801 4.0 50.0 1.0
CD1 B:LEU567 4.1 47.6 1.0
CD1 B:ILE513 4.2 46.6 1.0
CG2 B:THR508 4.3 48.0 1.0
CG B:LEU567 4.4 47.3 1.0
CB B:ILE513 4.7 46.4 1.0
CG1 B:ILE513 4.7 46.2 1.0
C16 B:3K3801 4.7 49.7 1.0
O B:ILE592 4.7 47.4 1.0
C15 B:3K3801 4.9 49.9 1.0
CD2 B:LEU505 5.0 49.0 1.0

Reference:

Z.Tang, X.Yuan, R.Du, S.H.Cheung, G.Zhang, J.Wei, Y.Zhao, Y.Feng, H.Peng, Y.Zhang, Y.Du, X.Hu, W.Gong, Y.Liu, Y.Gao, Y.Liu, R.Hao, S.Li, S.Wang, J.Ji, L.Zhang, S.Li, D.Sutton, M.Wei, C.Zhou, L.Wang, L.Luo. Bgb-283, A Novel Raf Kinase and Egfr Inhibitor, Displays Potent Antitumor Activity in Braf-Mutated Colorectal Cancers. Mol.Cancer Ther. V. 14 2187 2015.
ISSN: ISSN 1535-7163
PubMed: 26208524
DOI: 10.1158/1535-7163.MCT-15-0262
Page generated: Thu Aug 1 05:31:55 2024

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