Fluorine in PDB 8c7y: Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6

Enzymatic activity of Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6

All present enzymatic activity of Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6, PDB code: 8c7y was solved by A.Chaikuad, P.Bonnet, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 74.55 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.269, 97.739, 115.279, 90, 90, 90
R / Rfree (%) 15.2 / 17.5

Other elements in 8c7y:

The structure of Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6 (pdb code 8c7y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6, PDB code: 8c7y:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8c7y

Go back to Fluorine Binding Sites List in 8c7y
Fluorine binding site 1 out of 4 in the Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F819

b:8.2
occ:1.00
 F1 A:TXV819 0.0 8.2 1.0
C14 A:TXV819 1.4 8.0 1.0
C13 A:TXV819 2.3 8.2 1.0
C15 A:TXV819 2.4 7.9 1.0
C17 A:TXV819 2.8 8.4 1.0
C18 A:TXV819 3.1 7.8 1.0
C19 A:TXV819 3.2 7.7 1.0
CB A:ALA481 3.4 8.1 1.0
C16 A:TXV819 3.6 8.3 1.0
C12 A:TXV819 3.6 8.4 1.0
O1 A:TXV819 3.7 8.9 1.0
CB A:LYS483 3.8 12.1 1.0
OG1 A:THR529 3.8 8.2 1.0
N A:LYS483 3.9 10.7 1.0
CG1 A:VAL471 4.0 11.4 1.0
C A:ALA481 4.0 8.5 1.0
C11 A:TXV819 4.1 8.1 1.0
N A:VAL482 4.2 9.2 1.0
C A:VAL482 4.2 10.3 1.0
N2 A:TXV819 4.2 7.5 1.0
C21 A:TXV819 4.2 7.9 1.0
O A:ALA481 4.2 8.5 1.0
CG2 A:VAL471 4.3 11.4 1.0
CA A:LYS483 4.3 11.6 1.0
O A:ILE527 4.4 10.0 1.0
CA A:ALA481 4.4 8.2 1.0
CA A:VAL482 4.6 10.1 1.0
CG2 A:THR529 4.6 8.1 1.0
F A:TXV819 4.7 8.5 1.0
O A:VAL482 4.7 10.5 1.0
C20 A:TXV819 4.8 8.0 1.0
CB A:VAL471 4.8 11.2 1.0
CB A:THR529 4.8 8.0 1.0
CG A:LYS483 4.9 13.1 1.0

Fluorine binding site 2 out of 4 in 8c7y

Go back to Fluorine Binding Sites List in 8c7y
Fluorine binding site 2 out of 4 in the Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F819

b:8.5
occ:1.00
 F A:TXV819 0.0 8.5 1.0
C16 A:TXV819 1.3 8.3 1.0
C15 A:TXV819 2.3 7.9 1.0
C11 A:TXV819 2.4 8.1 1.0
O A:TXV819 2.7 8.7 1.0
C17 A:TXV819 2.8 8.4 1.0
N1 A:TXV819 2.9 8.6 1.0
O A:ASP594 3.0 10.0 1.0
C10 A:TXV819 3.0 9.0 1.0
O1 A:TXV819 3.0 8.9 1.0
CA A:PHE595 3.5 10.8 1.0
O A:HOH1008 3.5 14.9 1.0
C A:ASP594 3.6 9.8 1.0
CD1 A:PHE595 3.6 10.2 1.0
O A:HOH945 3.6 16.9 1.0
C14 A:TXV819 3.6 8.0 1.0
C12 A:TXV819 3.6 8.4 1.0
N A:PHE595 3.8 9.9 1.0
C18 A:TXV819 3.9 7.8 1.0
CG A:PHE595 4.0 10.3 1.0
CD2 A:LEU514 4.1 8.1 1.0
C13 A:TXV819 4.1 8.2 1.0
CE1 A:PHE595 4.1 10.0 1.0
CB A:PHE595 4.2 10.6 1.0
N A:ASP594 4.3 8.7 1.0
C8 A:TXV819 4.4 9.1 1.0
C19 A:TXV819 4.4 7.7 1.0
C A:PHE595 4.5 12.2 1.0
CA A:ASP594 4.6 9.4 1.0
F1 A:TXV819 4.7 8.2 1.0
O A:PHE595 4.8 12.9 1.0
CD2 A:PHE595 4.8 10.3 1.0

Fluorine binding site 3 out of 4 in 8c7y

Go back to Fluorine Binding Sites List in 8c7y
Fluorine binding site 3 out of 4 in the Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:10.1
occ:1.00
 F1 B:TXV803 0.0 10.1 1.0
C14 B:TXV803 1.3 9.1 1.0
C13 B:TXV803 2.3 9.1 1.0
C15 B:TXV803 2.3 9.2 1.0
C17 B:TXV803 2.8 9.2 1.0
C18 B:TXV803 3.2 8.9 1.0
CB B:ALA481 3.3 9.5 1.0
C19 B:TXV803 3.3 8.6 1.0
C16 B:TXV803 3.6 9.3 1.0
C12 B:TXV803 3.6 9.2 1.0
O1 B:TXV803 3.7 10.3 1.0
C B:ALA481 3.8 9.8 1.0
N B:LYS483 3.8 14.2 1.0
CG1 B:VAL471 3.8 15.1 1.0
OG1 B:THR529 3.9 9.3 1.0
N B:VAL482 3.9 11.1 1.0
CB B:LYS483 4.0 15.6 1.0
C B:VAL482 4.0 13.1 1.0
O B:ALA481 4.0 9.6 1.0
C11 B:TXV803 4.1 9.4 1.0
CA B:ALA481 4.2 9.3 1.0
C21 B:TXV803 4.3 8.9 1.0
CG2 B:VAL471 4.3 17.2 1.0
CA B:VAL482 4.3 12.2 1.0
CA B:LYS483 4.4 15.4 1.0
O B:ILE527 4.4 11.4 1.0
N2 B:TXV803 4.4 8.4 1.0
O B:VAL482 4.5 13.4 1.0
CB B:VAL471 4.7 16.3 1.0
F B:TXV803 4.7 9.8 1.0
CG2 B:THR529 4.7 8.9 1.0
C20 B:TXV803 4.9 8.9 1.0
CB B:THR529 4.9 8.8 1.0

Fluorine binding site 4 out of 4 in 8c7y

Go back to Fluorine Binding Sites List in 8c7y
Fluorine binding site 4 out of 4 in the Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:9.8
occ:1.00
 F B:TXV803 0.0 9.8 1.0
C16 B:TXV803 1.3 9.3 1.0
C15 B:TXV803 2.3 9.2 1.0
C11 B:TXV803 2.4 9.4 1.0
O B:TXV803 2.7 11.4 1.0
C17 B:TXV803 2.8 9.2 1.0
N1 B:TXV803 2.9 10.3 1.0
C10 B:TXV803 3.0 11.4 1.0
O B:ASP594 3.0 14.5 1.0
O1 B:TXV803 3.0 10.3 1.0
CD1 B:PHE595 3.5 14.1 1.0
O B:HOH913 3.5 21.4 1.0
CA B:PHE595 3.5 15.5 1.0
O B:HOH922 3.5 21.5 1.0
C B:ASP594 3.5 14.1 1.0
C14 B:TXV803 3.6 9.1 1.0
C12 B:TXV803 3.6 9.2 1.0
N B:PHE595 3.8 15.0 1.0
C18 B:TXV803 3.8 8.9 1.0
CG B:PHE595 3.9 14.1 1.0
CD2 B:LEU514 4.0 8.6 1.0
CE1 B:PHE595 4.0 14.4 1.0
N B:ASP594 4.1 11.6 1.0
C13 B:TXV803 4.1 9.1 1.0
CB B:PHE595 4.2 14.7 1.0
C19 B:TXV803 4.3 8.6 1.0
C8 B:TXV803 4.4 13.2 1.0
CA B:ASP594 4.5 13.5 1.0
C B:PHE595 4.6 17.9 1.0
F1 B:TXV803 4.7 10.1 1.0
CD2 B:PHE595 4.8 13.8 1.0
O B:PHE595 4.8 19.5 1.0
CZ B:PHE595 4.9 13.7 1.0
C21 B:TXV803 5.0 8.9 1.0

Reference:

A.Chaikuad, P.Bonnet, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of Braf V600E in Complex with A Hybrid Compound 6 To Be Published.
Page generated: Fri Aug 2 17:06:59 2024

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