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Fluorine in PDB 3kfa: Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template

Enzymatic activity of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template

All present enzymatic activity of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template:
2.7.10.2;

Protein crystallography data

The structure of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template, PDB code: 3kfa was solved by T.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.22
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 43.470, 59.980, 123.550, 90.00, 89.99, 90.00
R / Rfree (%) 18.7 / 20.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template (pdb code 3kfa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template, PDB code: 3kfa:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3kfa

Go back to Fluorine Binding Sites List in 3kfa
Fluorine binding site 1 out of 6 in the Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:14.9
occ:1.00
 F1 A:B911 0.0 14.9 1.0
C19 A:B911 1.3 14.6 1.0
F2 A:B911 2.1 15.7 1.0
F3 A:B911 2.1 15.7 1.0
C17 A:B911 2.3 11.8 1.0
C18 A:B911 3.0 11.0 1.0
C A:ALA380 3.3 9.4 1.0
C16 A:B911 3.3 11.7 1.0
O A:ALA380 3.4 9.3 1.0
CD2 A:HIS361 3.5 10.7 1.0
NE2 A:HIS361 3.5 9.9 1.0
CA A:ALA380 3.6 9.4 1.0
CG1 A:VAL379 3.8 11.8 1.0
N A:ASP381 3.8 9.8 1.0
N A:ALA380 3.9 9.4 1.0
CB A:ASP381 4.0 11.4 1.0
O A:VAL379 4.1 9.9 1.0
C A:VAL379 4.1 8.9 1.0
C13 A:B911 4.3 10.6 1.0
CD2 A:LEU298 4.4 13.0 1.0
CA A:ASP381 4.5 10.8 1.0
C15 A:B911 4.5 10.8 1.0
CG A:HIS361 4.7 11.3 1.0
CE1 A:HIS361 4.7 10.3 1.0
CB A:VAL379 4.8 9.0 1.0
O1 A:B911 4.9 11.1 1.0
C14 A:B911 4.9 11.1 1.0
CD1 A:LEU354 4.9 12.7 1.0
CE2 A:PHE359 5.0 14.2 1.0

Fluorine binding site 2 out of 6 in 3kfa

Go back to Fluorine Binding Sites List in 3kfa
Fluorine binding site 2 out of 6 in the Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:15.7
occ:1.00
 F2 A:B911 0.0 15.7 1.0
C19 A:B911 1.3 14.6 1.0
F1 A:B911 2.1 14.9 1.0
F3 A:B911 2.2 15.7 1.0
C17 A:B911 2.3 11.8 1.0
C18 A:B911 2.8 11.0 1.0
C16 A:B911 3.6 11.7 1.0
CD1 A:ILE293 3.6 16.4 1.0
CD2 A:LEU298 3.6 13.0 1.0
O A:VAL379 3.9 9.9 1.0
C13 A:B911 4.2 10.6 1.0
CA A:ALA380 4.3 9.4 1.0
O A:HOH577 4.4 21.2 1.0
CB A:LEU298 4.5 11.4 1.0
C A:VAL379 4.5 8.9 1.0
CG A:LEU298 4.6 12.8 1.0
C A:ALA380 4.6 9.4 1.0
CG1 A:VAL299 4.7 18.1 1.0
C15 A:B911 4.7 10.8 1.0
N A:ALA380 4.7 9.4 1.0
O1 A:B911 4.8 11.1 1.0
CD1 A:LEU298 4.9 15.0 1.0
CG1 A:ILE293 4.9 16.1 1.0
N A:VAL299 4.9 11.2 1.0
C14 A:B911 4.9 11.1 1.0
N A:ASP381 5.0 9.8 1.0
CG1 A:VAL379 5.0 11.8 1.0

Fluorine binding site 3 out of 6 in 3kfa

Go back to Fluorine Binding Sites List in 3kfa
Fluorine binding site 3 out of 6 in the Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:15.7
occ:1.00
 F3 A:B911 0.0 15.7 1.0
C19 A:B911 1.3 14.6 1.0
F1 A:B911 2.1 14.9 1.0
F2 A:B911 2.2 15.7 1.0
C17 A:B911 2.3 11.8 1.0
C16 A:B911 2.8 11.7 1.0
CE2 A:PHE359 3.5 14.2 1.0
CD1 A:ILE293 3.6 16.4 1.0
C18 A:B911 3.6 11.0 1.0
CD2 A:PHE359 3.9 13.2 1.0
CD1 A:LEU354 4.1 12.7 1.0
C15 A:B911 4.2 10.8 1.0
CD2 A:HIS361 4.3 10.7 1.0
CZ A:PHE359 4.3 14.7 1.0
CD2 A:LEU298 4.4 13.0 1.0
CD2 A:LEU354 4.4 11.7 1.0
C13 A:B911 4.8 10.6 1.0
NE2 A:HIS361 4.8 9.9 1.0
CG A:LEU354 4.9 11.5 1.0
C14 A:B911 5.0 11.1 1.0

Fluorine binding site 4 out of 6 in 3kfa

Go back to Fluorine Binding Sites List in 3kfa
Fluorine binding site 4 out of 6 in the Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:15.3
occ:1.00
 F1 B:B911 0.0 15.3 1.0
C19 B:B911 1.3 14.1 1.0
F2 B:B911 2.1 15.7 1.0
F3 B:B911 2.1 15.5 1.0
C17 B:B911 2.3 11.5 1.0
C18 B:B911 3.0 10.8 1.0
C B:ALA380 3.3 9.7 1.0
C16 B:B911 3.3 12.0 1.0
O B:ALA380 3.4 9.4 1.0
CD2 B:HIS361 3.4 10.6 1.0
NE2 B:HIS361 3.5 9.8 1.0
CA B:ALA380 3.6 9.1 1.0
N B:ASP381 3.8 9.6 1.0
CG1 B:VAL379 3.8 11.4 1.0
N B:ALA380 3.9 9.6 1.0
CB B:ASP381 4.0 11.8 1.0
O B:VAL379 4.1 10.2 1.0
C B:VAL379 4.1 9.6 1.0
C13 B:B911 4.3 10.0 1.0
CD2 B:LEU298 4.4 13.1 1.0
CA B:ASP381 4.5 10.9 1.0
C15 B:B911 4.5 10.4 1.0
CG B:HIS361 4.7 10.9 1.0
CE1 B:HIS361 4.7 10.6 1.0
CB B:VAL379 4.8 8.9 1.0
O1 B:B911 4.9 10.8 1.0
C14 B:B911 4.9 10.3 1.0
CD1 B:LEU354 4.9 12.1 1.0
CE2 B:PHE359 5.0 13.8 1.0

Fluorine binding site 5 out of 6 in 3kfa

Go back to Fluorine Binding Sites List in 3kfa
Fluorine binding site 5 out of 6 in the Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:15.7
occ:1.00
 F2 B:B911 0.0 15.7 1.0
C19 B:B911 1.3 14.1 1.0
F1 B:B911 2.1 15.3 1.0
F3 B:B911 2.2 15.5 1.0
C17 B:B911 2.3 11.5 1.0
C18 B:B911 2.8 10.8 1.0
C16 B:B911 3.6 12.0 1.0
CD2 B:LEU298 3.6 13.1 1.0
CD1 B:ILE293 3.6 16.2 1.0
O B:VAL379 3.9 10.2 1.0
C13 B:B911 4.2 10.0 1.0
CA B:ALA380 4.3 9.1 1.0
O B:HOH562 4.4 20.8 1.0
CB B:LEU298 4.5 11.4 1.0
C B:VAL379 4.5 9.6 1.0
CG B:LEU298 4.6 13.1 1.0
C B:ALA380 4.7 9.7 1.0
C15 B:B911 4.7 10.4 1.0
CG1 B:VAL299 4.7 16.9 1.0
N B:ALA380 4.7 9.6 1.0
O1 B:B911 4.8 10.8 1.0
CD1 B:LEU298 4.8 15.6 1.0
N B:VAL299 4.9 11.2 1.0
CG1 B:ILE293 4.9 15.8 1.0
C14 B:B911 4.9 10.3 1.0
N B:ASP381 5.0 9.6 1.0
CG1 B:VAL379 5.0 11.4 1.0

Fluorine binding site 6 out of 6 in 3kfa

Go back to Fluorine Binding Sites List in 3kfa
Fluorine binding site 6 out of 6 in the Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:15.5
occ:1.00
 F3 B:B911 0.0 15.5 1.0
C19 B:B911 1.3 14.1 1.0
F1 B:B911 2.1 15.3 1.0
F2 B:B911 2.2 15.7 1.0
C17 B:B911 2.3 11.5 1.0
C16 B:B911 2.8 12.0 1.0
CE2 B:PHE359 3.5 13.8 1.0
C18 B:B911 3.6 10.8 1.0
CD1 B:ILE293 3.6 16.2 1.0
CD2 B:PHE359 3.9 13.4 1.0
CD1 B:LEU354 4.1 12.1 1.0
C15 B:B911 4.2 10.4 1.0
CD2 B:HIS361 4.2 10.6 1.0
CZ B:PHE359 4.3 14.4 1.0
CD2 B:LEU298 4.4 13.1 1.0
CD2 B:LEU354 4.4 11.1 1.0
C13 B:B911 4.8 10.0 1.0
NE2 B:HIS361 4.8 9.8 1.0
CG B:LEU354 4.9 11.3 1.0
C14 B:B911 5.0 10.3 1.0

Reference:

T.Zhou, L.Commodore, W.S.Huang, Y.Wang, T.K.Sawyer, W.C.Shakespeare, T.Clackson, X.Zhu, D.C.Dalgarno. Structural Analysis of Dfg-in and Dfg-Out Dual Src-Abl Inhibitors Sharing A Common Vinyl Purine Template. Chem.Biol.Drug Des. V. 75 18 2010.
ISSN: ISSN 1747-0277
PubMed: 19895503
DOI: 10.1111/J.1747-0285.2009.00905.X
Page generated: Sun Dec 13 11:49:18 2020

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