Atomistry » Fluorine » PDB 4qte-4rv6 » 4r5y
Atomistry »
  Fluorine »
    PDB 4qte-4rv6 »
      4r5y »

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: Sun Dec 13 12:11:57 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy