Fluorine in PDB 6p7g: The Co-Crystal Structure of Braf(V600E) with PHI1

Enzymatic activity of The Co-Crystal Structure of Braf(V600E) with PHI1

All present enzymatic activity of The Co-Crystal Structure of Braf(V600E) with PHI1:
2.7.11.1;

Protein crystallography data

The structure of The Co-Crystal Structure of Braf(V600E) with PHI1, PDB code: 6p7g was solved by B.Agianian, E.Gavathiotis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 82.45 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 95.780, 108.790, 126.380, 90.00, 90.00, 90.00
R / Rfree (%) 24.8 / 27.9

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the The Co-Crystal Structure of Braf(V600E) with PHI1 (pdb code 6p7g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the The Co-Crystal Structure of Braf(V600E) with PHI1, PDB code: 6p7g:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6p7g

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Fluorine binding site 1 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:27.1
occ:1.00
 F1 A:E7M801 0.0 27.1 1.0
C20 A:E7M801 1.3 28.0 1.0
F3 A:E7M801 2.1 26.5 1.0
F2 A:E7M801 2.2 29.2 1.0
C19 A:E7M801 2.3 28.6 1.0
CD2 A:HIS574 3.0 28.3 1.0
C21 A:E7M801 3.1 31.7 1.0
NE2 A:HIS574 3.1 27.3 1.0
C24 A:E7M801 3.1 35.0 1.0
C18 A:E7M801 3.3 27.0 1.0
CA A:GLY593 3.9 31.8 1.0
C A:GLY593 3.9 32.9 1.0
CG A:HIS574 4.0 27.9 1.0
O A:GLY593 4.0 34.0 1.0
CG2 A:ILE592 4.0 32.7 1.0
CE1 A:HIS574 4.1 26.5 1.0
CD1 A:LEU567 4.1 28.1 1.0
N A:GLY593 4.3 31.1 1.0
C22 A:E7M801 4.3 29.6 1.0
N A:ASP594 4.5 34.8 1.0
N5 A:E7M801 4.5 39.5 1.0
ND1 A:HIS574 4.5 25.9 1.0
C17 A:E7M801 4.5 27.3 1.0
C A:ILE592 4.6 30.6 1.0
O A:ILE592 4.7 31.2 1.0
CB A:HIS574 4.9 29.7 1.0
C23 A:E7M801 4.9 27.9 1.0

Fluorine binding site 2 out of 12 in 6p7g

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Fluorine binding site 2 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:29.2
occ:1.00
 F2 A:E7M801 0.0 29.2 1.0
C20 A:E7M801 1.4 28.0 1.0
F3 A:E7M801 2.1 26.5 1.0
F1 A:E7M801 2.2 27.1 1.0
C19 A:E7M801 2.4 28.6 1.0
C18 A:E7M801 2.8 27.0 1.0
C21 A:E7M801 3.7 31.7 1.0
CG2 A:ILE513 3.7 28.6 1.0
CA A:GLY593 4.0 31.8 1.0
CD2 A:LEU505 4.1 29.8 1.0
O A:ILE592 4.1 31.2 1.0
C17 A:E7M801 4.1 27.3 1.0
C24 A:E7M801 4.3 35.0 1.0
O1 A:E7M801 4.6 31.5 1.0
C A:ILE592 4.6 30.6 1.0
N A:GLY593 4.6 31.1 1.0
C A:GLY593 4.7 32.9 1.0
CD2 A:LEU567 4.7 29.0 1.0
C22 A:E7M801 4.8 29.6 1.0
CD1 A:LEU567 4.8 28.1 1.0
C23 A:E7M801 5.0 27.9 1.0

Fluorine binding site 3 out of 12 in 6p7g

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Fluorine binding site 3 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:26.5
occ:1.00
 F3 A:E7M801 0.0 26.5 1.0
C20 A:E7M801 1.3 28.0 1.0
F1 A:E7M801 2.1 27.1 1.0
F2 A:E7M801 2.1 29.2 1.0
C19 A:E7M801 2.3 28.6 1.0
C24 A:E7M801 2.8 35.0 1.0
C21 A:E7M801 2.9 31.7 1.0
C18 A:E7M801 3.5 27.0 1.0
CD2 A:LEU567 3.9 29.0 1.0
CD1 A:LEU567 4.0 28.1 1.0
N5 A:E7M801 4.1 39.5 1.0
CG2 A:ILE572 4.2 36.1 1.0
C22 A:E7M801 4.2 29.6 1.0
CG A:LEU567 4.6 28.4 1.0
CD2 A:HIS574 4.6 28.3 1.0
CG2 A:VAL504 4.7 30.9 1.0
C17 A:E7M801 4.7 27.3 1.0
C25 A:E7M801 4.7 41.6 1.0
C23 A:E7M801 5.0 27.9 1.0

Fluorine binding site 4 out of 12 in 6p7g

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Fluorine binding site 4 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:37.5
occ:1.00
 F1 B:E7M801 0.0 37.5 1.0
C20 B:E7M801 1.3 38.9 1.0
F3 B:E7M801 2.1 41.1 1.0
F2 B:E7M801 2.1 38.9 1.0
C19 B:E7M801 2.3 39.3 1.0
C24 B:E7M801 3.0 41.3 1.0
C21 B:E7M801 3.0 39.8 1.0
CD2 B:HIS574 3.3 32.9 1.0
C18 B:E7M801 3.4 39.1 1.0
NE2 B:HIS574 3.4 31.6 1.0
CA B:GLY593 3.7 39.8 1.0
C B:GLY593 3.9 42.1 1.0
CG2 B:ILE592 4.0 35.2 1.0
O B:GLY593 4.1 42.5 1.0
CD1 B:LEU567 4.1 35.2 1.0
N B:GLY593 4.2 37.5 1.0
CG B:HIS574 4.3 31.6 1.0
C22 B:E7M801 4.3 38.6 1.0
CE1 B:HIS574 4.3 30.3 1.0
C B:ILE592 4.4 34.4 1.0
O B:ILE592 4.4 33.0 1.0
N5 B:E7M801 4.4 43.6 1.0
N B:ASP594 4.5 46.3 1.0
C17 B:E7M801 4.6 36.6 1.0
ND1 B:HIS574 4.8 30.5 1.0
CB B:ILE592 5.0 35.3 1.0
C23 B:E7M801 5.0 37.6 1.0

Fluorine binding site 5 out of 12 in 6p7g

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Fluorine binding site 5 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:38.9
occ:1.00
 F2 B:E7M801 0.0 38.9 1.0
C20 B:E7M801 1.3 38.9 1.0
F3 B:E7M801 2.1 41.1 1.0
F1 B:E7M801 2.1 37.5 1.0
C19 B:E7M801 2.4 39.3 1.0
C18 B:E7M801 2.7 39.1 1.0
C21 B:E7M801 3.7 39.8 1.0
CD2 B:LEU505 3.7 28.3 1.0
CG2 B:ILE513 3.7 24.9 1.0
CA B:GLY593 4.0 39.8 1.0
O B:ILE592 4.0 33.0 1.0
C17 B:E7M801 4.1 36.6 1.0
C24 B:E7M801 4.3 41.3 1.0
O1 B:E7M801 4.5 28.9 1.0
C B:ILE592 4.6 34.4 1.0
N B:GLY593 4.7 37.5 1.0
C B:GLY593 4.7 42.1 1.0
C22 B:E7M801 4.8 38.6 1.0
N4 B:E7M801 4.9 32.8 1.0
CG B:LEU505 4.9 27.7 1.0
C23 B:E7M801 4.9 37.6 1.0

Fluorine binding site 6 out of 12 in 6p7g

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Fluorine binding site 6 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:41.1
occ:1.00
 F3 B:E7M801 0.0 41.1 1.0
C20 B:E7M801 1.3 38.9 1.0
F2 B:E7M801 2.1 38.9 1.0
F1 B:E7M801 2.1 37.5 1.0
C19 B:E7M801 2.4 39.3 1.0
C24 B:E7M801 2.9 41.3 1.0
C21 B:E7M801 3.0 39.8 1.0
C18 B:E7M801 3.5 39.1 1.0
CD2 B:LEU567 4.1 33.7 1.0
CD1 B:LEU567 4.1 35.2 1.0
N5 B:E7M801 4.2 43.6 1.0
C22 B:E7M801 4.3 38.6 1.0
CG2 B:ILE572 4.4 37.0 1.0
C25 B:E7M801 4.5 44.8 1.0
C26 B:E7M801 4.6 47.1 1.0
C17 B:E7M801 4.6 36.6 1.0
CG2 B:VAL504 4.7 31.2 1.0
CD2 B:LEU505 4.7 28.3 1.0
CG B:LEU567 4.8 34.9 1.0
CD2 B:HIS574 4.9 32.9 1.0
CG2 B:ILE513 4.9 24.9 1.0
CG1 B:VAL504 4.9 31.7 1.0
C23 B:E7M801 5.0 37.6 1.0

Fluorine binding site 7 out of 12 in 6p7g

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Fluorine binding site 7 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:31.1
occ:1.00
 F1 C:E7M1001 0.0 31.1 1.0
C20 C:E7M1001 1.3 31.9 1.0
F3 C:E7M1001 2.1 31.1 1.0
F2 C:E7M1001 2.1 31.9 1.0
C19 C:E7M1001 2.3 31.7 1.0
C21 C:E7M1001 3.1 33.6 1.0
CD2 C:HIS574 3.1 32.8 1.0
NE2 C:HIS574 3.1 33.4 1.0
C24 C:E7M1001 3.1 37.6 1.0
C18 C:E7M1001 3.3 30.9 1.0
CA C:GLY593 3.9 28.5 1.0
C C:GLY593 3.9 28.9 1.0
O C:GLY593 4.0 27.0 1.0
CG2 C:ILE592 4.0 27.6 1.0
CG C:HIS574 4.0 32.2 1.0
CE1 C:HIS574 4.1 33.3 1.0
CD1 C:LEU567 4.1 34.4 1.0
N C:GLY593 4.3 28.3 1.0
C22 C:E7M1001 4.3 32.2 1.0
N5 C:E7M1001 4.4 41.8 1.0
N C:ASP594 4.5 33.1 1.0
ND1 C:HIS574 4.5 31.9 1.0
C17 C:E7M1001 4.6 30.8 1.0
C C:ILE592 4.6 28.6 1.0
O C:ILE592 4.7 28.5 1.0
C23 C:E7M1001 4.9 31.3 1.0
CB C:HIS574 5.0 34.3 1.0

Fluorine binding site 8 out of 12 in 6p7g

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Fluorine binding site 8 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:31.9
occ:1.00
 F2 C:E7M1001 0.0 31.9 1.0
C20 C:E7M1001 1.3 31.9 1.0
F1 C:E7M1001 2.1 31.1 1.0
F3 C:E7M1001 2.1 31.1 1.0
C19 C:E7M1001 2.4 31.7 1.0
C18 C:E7M1001 2.7 30.9 1.0
C21 C:E7M1001 3.7 33.6 1.0
CG2 C:ILE513 3.8 25.9 1.0
CA C:GLY593 3.8 28.5 1.0
O C:ILE592 3.9 28.5 1.0
CD2 C:LEU505 4.0 38.4 1.0
C17 C:E7M1001 4.1 30.8 1.0
C24 C:E7M1001 4.3 37.6 1.0
O1 C:E7M1001 4.4 31.1 1.0
C C:ILE592 4.4 28.6 1.0
N C:GLY593 4.4 28.3 1.0
C C:GLY593 4.5 28.9 1.0
C22 C:E7M1001 4.8 32.2 1.0
N C:ASP594 4.9 33.1 1.0
CD1 C:LEU567 4.9 34.4 1.0
CD2 C:LEU567 5.0 32.9 1.0
C23 C:E7M1001 5.0 31.3 1.0
N4 C:E7M1001 5.0 30.1 1.0
CG2 C:ILE592 5.0 27.6 1.0

Fluorine binding site 9 out of 12 in 6p7g

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Fluorine binding site 9 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:31.1
occ:1.00
 F3 C:E7M1001 0.0 31.1 1.0
C20 C:E7M1001 1.3 31.9 1.0
F1 C:E7M1001 2.1 31.1 1.0
F2 C:E7M1001 2.1 31.9 1.0
C19 C:E7M1001 2.4 31.7 1.0
C24 C:E7M1001 2.9 37.6 1.0
C21 C:E7M1001 3.0 33.6 1.0
C18 C:E7M1001 3.5 30.9 1.0
CD2 C:LEU567 4.0 32.9 1.0
CD1 C:LEU567 4.1 34.4 1.0
N5 C:E7M1001 4.3 41.8 1.0
C22 C:E7M1001 4.3 32.2 1.0
CG2 C:ILE572 4.3 41.5 1.0
CG2 C:VAL504 4.6 36.2 1.0
CD2 C:HIS574 4.7 32.8 1.0
CG C:LEU567 4.7 33.0 1.0
C17 C:E7M1001 4.7 30.8 1.0
C25 C:E7M1001 4.9 45.9 1.0
CG1 C:VAL504 4.9 36.7 1.0
CD2 C:LEU505 4.9 38.4 1.0

Fluorine binding site 10 out of 12 in 6p7g

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Fluorine binding site 10 out of 12 in the The Co-Crystal Structure of Braf(V600E) with PHI1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of The Co-Crystal Structure of Braf(V600E) with PHI1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F801

b:49.2
occ:1.00
 F1 D:E7M801 0.0 49.2 1.0
C20 D:E7M801 1.3 48.8 1.0
F3 D:E7M801 2.1 48.9 1.0
F2 D:E7M801 2.1 44.7 1.0
C19 D:E7M801 2.4 51.2 1.0
C21 D:E7M801 3.0 55.2 1.0
C24 D:E7M801 3.1 58.7 1.0
C18 D:E7M801 3.4 51.7 1.0
CD2 D:LEU567 4.1 37.9 1.0
CD1 D:LEU567 4.3 37.3 1.0
C22 D:E7M801 4.3 55.0 1.0
CG2 D:ILE572 4.4 52.8 1.0
N5 D:E7M801 4.5 65.5 1.0
CG2 D:VAL504 4.5 54.4 1.0
CD2 D:LEU505 4.6 59.7 1.0
C17 D:E7M801 4.6 52.8 1.0
CG1 D:VAL504 4.7 57.1 1.0
CG D:LEU567 4.9 37.7 1.0
CG2 D:ILE513 4.9 32.8 1.0
CD2 D:HIS574 5.0 44.9 1.0
C23 D:E7M801 5.0 53.5 1.0

Reference:

X.M.Cotto-Rios, B.Agianian, N.Gitego, E.Zacharioudakis, O.Giricz, Y.Wu, Y.Zou, A.Verma, P.I.Poulikakos, E.Gavathiotis. Inhibitors of Braf Dimers Using An Allosteric Site. Nat Commun V. 11 4370 2020.
ISSN: ESSN 2041-1723
PubMed: 32873792
DOI: 10.1038/S41467-020-18123-2
Page generated: Sun Dec 13 13:05:13 2020

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