Fluorine in PDB 5ct7: Braf in Complex with RAF265

All present enzymatic activity of Braf in Complex with RAF265:
2.7.11.1;

The structure of Braf in Complex with RAF265, PDB code: 5ct7 was solved by B.A.Appleton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.91 / 3.17
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	109.380, 109.380, 158.130, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.7

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Braf in Complex with RAF265 (pdb code 5ct7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Braf in Complex with RAF265, PDB code: 5ct7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:61.4 occ:1.00 F1 A:55J801 0.0 61.4 1.0 C23 A:55J801 1.3 55.2 1.0 F3 A:55J801 2.1 53.5 1.0 F2 A:55J801 2.1 61.5 1.0 C18 A:55J801 2.4 46.2 1.0 C19 A:55J801 2.8 46.9 1.0 CG2 A:ILE513 3.3 55.2 1.0 O A:ILE592 3.6 60.0 1.0 C17 A:55J801 3.7 42.4 1.0 CD2 A:LEU567 3.8 58.1 1.0 CD1 A:LEU567 3.8 55.5 1.0 CD1 A:ILE513 4.0 61.8 1.0 C20 A:55J801 4.2 46.6 1.0 C A:ILE592 4.3 60.5 1.0 CD2 A:HIS574 4.3 56.8 1.0 CG A:LEU567 4.4 57.1 1.0 CG2 A:ILE592 4.4 58.6 1.0 CB A:ILE513 4.4 56.2 1.0 CB A:ILE592 4.5 59.2 1.0 CG1 A:ILE513 4.6 57.4 1.0 NE2 A:HIS574 4.7 55.6 1.0 C16 A:55J801 4.8 43.6 1.0 N A:GLY593 4.9 57.3 1.0 CA A:GLY593 4.9 58.2 1.0

Fluorine binding site 2 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:61.5 occ:1.00 F2 A:55J801 0.0 61.5 1.0 C23 A:55J801 1.3 55.2 1.0 F3 A:55J801 2.1 53.5 1.0 F1 A:55J801 2.1 61.4 1.0 C18 A:55J801 2.3 46.2 1.0 C17 A:55J801 2.9 42.4 1.0 C19 A:55J801 3.4 46.9 1.0 CD2 A:LEU567 3.5 58.1 1.0 CG2 A:THR508 3.8 60.0 1.0 CG1 A:VAL504 3.9 59.0 1.0 CG2 A:ILE513 3.9 55.2 1.0 C16 A:55J801 4.2 43.6 1.0 CD2 A:LEU505 4.2 59.8 1.0 C20 A:55J801 4.5 46.6 1.0 CD1 A:LEU567 4.6 55.5 1.0 CG A:LEU567 4.7 57.1 1.0 CG2 A:ILE572 4.7 59.2 1.0 CB A:THR508 4.9 63.3 1.0 C15 A:55J801 4.9 46.2 1.0

Fluorine binding site 3 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:53.5 occ:1.00 F3 A:55J801 0.0 53.5 1.0 C23 A:55J801 1.3 55.2 1.0 F2 A:55J801 2.1 61.5 1.0 F1 A:55J801 2.1 61.4 1.0 C18 A:55J801 2.3 46.2 1.0 C17 A:55J801 2.9 42.4 1.0 CD2 A:HIS574 3.4 56.8 1.0 C19 A:55J801 3.4 46.9 1.0 CD1 A:LEU567 3.8 55.5 1.0 CD2 A:LEU567 3.9 58.1 1.0 NE2 A:HIS574 4.0 55.6 1.0 C16 A:55J801 4.3 43.6 1.0 CG A:HIS574 4.3 55.3 1.0 CG2 A:ILE572 4.5 59.2 1.0 CG A:LEU567 4.6 57.1 1.0 C20 A:55J801 4.6 46.6 1.0 CG1 A:VAL504 4.7 59.0 1.0 CB A:HIS574 4.9 53.1 1.0 C15 A:55J801 5.0 46.2 1.0 CA A:HIS574 5.0 53.8 1.0

Fluorine binding site 4 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:61.6 occ:1.00 F4 A:55J801 0.0 61.6 1.0 C24 A:55J801 1.3 67.5 1.0 F6 A:55J801 2.1 76.2 1.0 F5 A:55J801 2.1 68.8 1.0 C22 A:55J801 2.3 65.6 1.0 N6 A:55J801 3.0 67.8 1.0 C21 A:55J801 3.3 63.3 1.0 CD1 A:ILE463 3.4 75.6 1.0 CH2 A:TRP531 4.1 63.1 1.0 C12 A:55J801 4.1 66.5 1.0 CB A:ILE463 4.1 65.0 1.0 CG1 A:ILE463 4.2 64.0 1.0 CZ2 A:TRP531 4.3 62.5 1.0 N5 A:55J801 4.3 64.0 1.0 CG2 A:ILE463 4.6 64.8 1.0

Fluorine binding site 5 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:68.8 occ:1.00 F5 A:55J801 0.0 68.8 1.0 C24 A:55J801 1.3 67.5 1.0 F6 A:55J801 2.1 76.2 1.0 F4 A:55J801 2.1 61.6 1.0 C22 A:55J801 2.3 65.6 1.0 C21 A:55J801 2.9 63.3 1.0 O A:GLY534 3.3 62.5 1.0 N6 A:55J801 3.6 67.8 1.0 N5 A:55J801 4.1 64.0 1.0 C12 A:55J801 4.4 66.5 1.0 C A:GLY534 4.5 60.5 1.0 CZ A:PHE583 4.6 54.0 1.0 CE2 A:PHE583 4.7 55.9 1.0

Fluorine binding site 6 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:76.2 occ:1.00 F6 A:55J801 0.0 76.2 1.0 C24 A:55J801 1.3 67.5 1.0 F4 A:55J801 2.1 61.6 1.0 F5 A:55J801 2.1 68.8 1.0 C22 A:55J801 2.3 65.6 1.0 N6 A:55J801 2.8 67.8 1.0 C21 A:55J801 3.5 63.3 1.0 CD1 A:ILE463 3.9 75.6 1.0 C12 A:55J801 4.0 66.5 1.0 CE2 A:PHE583 4.2 55.9 1.0 N5 A:55J801 4.4 64.0 1.0 O A:GLY534 4.6 62.5 1.0 CZ A:PHE583 4.7 54.0 1.0

Fluorine binding site 7 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:65.1 occ:1.00 F1 B:55J801 0.0 65.1 1.0 C23 B:55J801 1.3 60.5 1.0 F2 B:55J801 2.0 61.2 1.0 F3 B:55J801 2.1 62.6 1.0 C18 B:55J801 2.3 54.1 1.0 C19 B:55J801 3.1 53.9 1.0 CD2 B:LEU567 3.2 59.9 1.0 CG2 B:ILE513 3.3 58.3 1.0 C17 B:55J801 3.3 53.3 1.0 CG2 B:THR508 3.7 65.7 1.0 CD1 B:LEU567 4.1 54.2 1.0 CG B:LEU567 4.2 55.8 1.0 C20 B:55J801 4.4 55.1 1.0 CD2 B:LEU505 4.4 59.4 1.0 CG1 B:VAL504 4.4 67.6 1.0 C16 B:55J801 4.5 55.7 1.0 CB B:THR508 4.5 67.9 1.0 CB B:ILE513 4.6 58.5 1.0 CD1 B:ILE513 4.6 65.9 1.0 OG1 B:THR508 4.6 65.1 1.0 CG1 B:ILE513 4.7 59.4 1.0 C15 B:55J801 4.9 55.3 1.0 CG2 B:ILE572 5.0 64.9 1.0

Fluorine binding site 8 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:61.2 occ:1.00 F2 B:55J801 0.0 61.2 1.0 C23 B:55J801 1.3 60.5 1.0 F1 B:55J801 2.0 65.1 1.0 F3 B:55J801 2.1 62.6 1.0 C18 B:55J801 2.4 54.1 1.0 C17 B:55J801 2.8 53.3 1.0 C19 B:55J801 3.6 53.9 1.0 CD2 B:LEU567 3.6 59.9 1.0 CD1 B:LEU567 3.9 54.2 1.0 CG2 B:ILE572 3.9 64.9 1.0 CG1 B:VAL504 3.9 67.6 1.0 CD2 B:HIS574 4.0 67.1 1.0 C16 B:55J801 4.1 55.7 1.0 CG B:LEU567 4.4 55.8 1.0 NE2 B:HIS574 4.7 66.9 1.0 C20 B:55J801 4.8 55.1 1.0 CG B:HIS574 4.8 64.9 1.0 C15 B:55J801 5.0 55.3 1.0

Fluorine binding site 9 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:62.6 occ:1.00 F3 B:55J801 0.0 62.6 1.0 C23 B:55J801 1.3 60.5 1.0 F2 B:55J801 2.1 61.2 1.0 F1 B:55J801 2.1 65.1 1.0 C18 B:55J801 2.4 54.1 1.0 C19 B:55J801 2.9 53.9 1.0 CD1 B:LEU567 3.3 54.2 1.0 CD2 B:HIS574 3.4 67.1 1.0 C17 B:55J801 3.5 53.3 1.0 CD2 B:LEU567 3.9 59.9 1.0 NE2 B:HIS574 3.9 66.9 1.0 O B:ILE592 4.0 57.1 1.0 CG2 B:ILE592 4.1 56.5 1.0 CG2 B:ILE513 4.1 58.3 1.0 C20 B:55J801 4.2 55.1 1.0 CG B:LEU567 4.2 55.8 1.0 CD1 B:ILE513 4.3 65.9 1.0 CB B:ILE592 4.4 55.2 1.0 C B:ILE592 4.4 57.8 1.0 CG B:HIS574 4.6 64.9 1.0 C16 B:55J801 4.7 55.7 1.0 N B:GLY593 4.9 57.2 1.0 C15 B:55J801 5.0 55.3 1.0

Fluorine binding site 10 out of 12 in the Braf in Complex with RAF265


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Braf in Complex with RAF265 within 5.0Å range: probe atom residue distance (Å) B Occ B:F801 b:74.0 occ:1.00 F4 B:55J801 0.0 74.0 1.0 C24 B:55J801 1.3 73.4 1.0 F6 B:55J801 2.1 77.2 1.0 F5 B:55J801 2.2 72.7 1.0 C22 B:55J801 2.3 69.5 1.0 N6 B:55J801 2.8 69.0 1.0 CD1 B:ILE463 3.3 0.4 1.0 C21 B:55J801 3.5 67.3 1.0 C12 B:55J801 4.0 68.2 1.0 CB B:ILE463 4.2 0.2 1.0 CG1 B:ILE463 4.2 98.6 1.0 N5 B:55J801 4.4 66.6 1.0 CH2 B:TRP531 4.4 74.5 1.0 CZ2 B:TRP531 4.6 74.1 1.0 CG2 B:ILE463 4.8 0.3 1.0

T.E.Williams, S.Subramanian, J.Verhagen, C.M.Mcbride, A.Costales, L.Sung, W.Antonios-Mccrea, M.Mckenna, A.K.Louie, S.Ramurthy, B.Levine, C.M.Shafer, T.Machajewski, P.A.Renhowe, B.A.Appleton, P.Amiri, J.Chou, D.Stuart, K.Aardalen, D.Poon. Discovery of RAF265: A Potent Mut-B-Raf Inhibitor For the Treatment of Metastatic Melanoma. Acs Med.Chem.Lett. V. 6 961 2015.
ISSN: ISSN 1948-5875
PubMed: 26396681
DOI: 10.1021/ML500526P