Fluorine in PDB 6b0z: IDH1 R132H Mutant in Complex with IDH305

All present enzymatic activity of IDH1 R132H Mutant in Complex with IDH305:
1.1.1.42;

The structure of IDH1 R132H Mutant in Complex with IDH305, PDB code: 6b0z was solved by X.Xie, R.Kulathila, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.70 / 2.33
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.495, 155.312, 163.054, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Fluorine atom in the IDH1 R132H Mutant in Complex with IDH305 (pdb code 6b0z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 24 binding sites of Fluorine where determined in the IDH1 R132H Mutant in Complex with IDH305, PDB code: 6b0z:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:43.1 occ:1.00 F29 A:C81502 0.0 43.1 1.0 C14 A:C81502 1.4 39.8 1.0 C30 A:C81502 2.4 42.5 1.0 C9 A:C81502 2.4 42.5 1.0 C10 A:C81502 2.8 39.9 1.0 O11 A:C81502 3.0 42.8 1.0 N7 A:C81502 3.0 36.7 1.0 C12 A:C81502 3.4 37.9 1.0 CD2 A:LEU120 3.4 36.5 1.0 CG1 A:VAL281 3.9 43.4 1.0 CB A:LEU120 3.9 38.8 1.0 CZ3 A:TRP124 4.0 40.3 1.0 C4 A:C81502 4.0 34.6 1.0 N3 A:C81502 4.2 36.3 1.0 CG A:LEU120 4.3 34.0 1.0 O13 A:C81502 4.3 45.1 1.0 N17 A:C81502 4.5 38.8 1.0 C18 A:C81502 4.6 40.5 1.0 C16 A:C81502 4.8 35.0 1.0 CH2 A:TRP124 4.8 41.4 1.0 CE3 A:TRP124 4.8 37.9 1.0 CB A:VAL281 4.9 48.1 1.0 C19 A:C81502 5.0 42.3 1.0

Fluorine binding site 2 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:54.9 occ:1.00 F33 A:C81502 0.0 54.9 1.0 C32 A:C81502 1.4 54.0 1.0 F34 A:C81502 2.2 55.7 1.0 F35 A:C81502 2.2 55.0 1.0 C24 A:C81502 2.4 56.5 1.0 F34 A:C81504 2.8 57.7 1.0 N25 A:C81502 2.9 50.4 1.0 F35 A:C81504 3.1 57.5 1.0 C32 A:C81504 3.3 61.7 1.0 C24 A:C81504 3.4 59.2 1.0 C23 A:C81504 3.4 60.7 1.0 C23 A:C81502 3.5 51.8 1.0 C31 A:C81504 3.5 54.6 1.0 CG2 C:VAL281 3.8 42.7 1.0 C26 A:C81502 4.2 51.4 1.0 N25 A:C81504 4.2 56.5 1.0 SD A:MET259 4.2 58.0 1.0 C22 A:C81504 4.2 60.5 1.0 CG1 A:VAL255 4.4 44.8 1.0 CG A:MET259 4.4 46.1 1.0 CG1 C:VAL281 4.4 40.2 1.0 F33 A:C81504 4.6 63.1 1.0 C22 A:C81502 4.6 46.5 1.0 C20 A:C81504 4.6 60.7 1.0 CB C:VAL281 4.7 49.1 1.0 C26 A:C81504 4.9 56.0 1.0 C27 A:C81502 4.9 50.8 1.0 C19 A:C81504 4.9 60.7 1.0 C27 A:C81504 4.9 56.5 1.0

Fluorine binding site 3 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:55.7 occ:1.00 F34 A:C81502 0.0 55.7 1.0 C32 A:C81502 1.4 54.0 1.0 F35 A:C81502 2.2 55.0 1.0 F33 A:C81502 2.2 54.9 1.0 C24 A:C81502 2.4 56.5 1.0 N25 A:C81502 2.9 50.4 1.0 CG1 A:VAL255 3.4 44.8 1.0 CG A:MET259 3.4 46.1 1.0 C23 A:C81502 3.4 51.8 1.0 O A:VAL255 3.6 45.5 1.0 SD A:MET259 3.9 58.0 1.0 CA A:VAL255 4.0 40.0 1.0 CB A:VAL255 4.1 41.9 1.0 C26 A:C81502 4.2 51.4 1.0 C31 A:C81504 4.2 54.6 1.0 C A:VAL255 4.2 41.6 1.0 CG2 A:VAL255 4.4 40.5 1.0 C22 A:C81502 4.6 46.5 1.0 CH2 A:TRP267 4.6 33.5 1.0 CB A:ALA258 4.7 30.7 1.0 CZ3 A:TRP267 4.7 32.6 1.0 CB A:MET259 4.8 40.5 1.0 F34 A:C81504 4.8 57.7 1.0 N A:MET259 4.8 39.6 1.0 CZ2 A:TRP124 4.9 41.2 1.0 CG2 C:VAL281 4.9 42.7 1.0 C27 A:C81502 4.9 50.8 1.0 F35 A:C81504 5.0 57.5 1.0

Fluorine binding site 4 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:55.0 occ:1.00 F35 A:C81502 0.0 55.0 1.0 C32 A:C81502 1.4 54.0 1.0 F34 A:C81502 2.2 55.7 1.0 F33 A:C81502 2.2 54.9 1.0 C24 A:C81502 2.4 56.5 1.0 C23 A:C81502 2.7 51.8 1.0 CH2 A:TRP124 3.2 41.4 1.0 CZ2 A:TRP124 3.3 41.2 1.0 F34 A:C81504 3.5 57.7 1.0 CG A:MET259 3.5 46.1 1.0 N25 A:C81502 3.6 50.4 1.0 F35 A:C81504 3.9 57.5 1.0 C22 A:C81502 4.1 46.5 1.0 SD A:MET259 4.1 58.0 1.0 C32 A:C81504 4.3 61.7 1.0 CZ3 A:TRP124 4.5 40.3 1.0 CG2 A:VAL121 4.7 42.4 1.0 CE2 A:TRP124 4.7 39.9 1.0 C26 A:C81502 4.7 51.4 1.0 CE A:MET259 4.8 54.9 1.0 CB A:MET259 4.8 40.5 1.0 C31 A:C81502 4.9 38.1 1.0 C27 A:C81502 4.9 50.8 1.0

Fluorine binding site 5 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:53.9 occ:1.00 F29 A:C81504 0.0 53.9 1.0 C14 A:C81504 1.4 54.4 1.0 C30 A:C81504 2.4 53.8 1.0 C9 A:C81504 2.4 61.1 1.0 N7 A:C81504 2.8 60.3 1.0 C10 A:C81504 3.0 55.0 1.0 O11 A:C81504 3.1 55.7 1.0 C26 A:C81502 3.2 51.4 1.0 C12 A:C81504 3.2 58.9 1.0 C27 A:C81502 3.5 50.8 1.0 C4 A:C81504 3.6 63.4 1.0 F35 A:C81504 3.6 57.5 1.0 C23 A:C81504 3.7 60.7 1.0 N25 A:C81502 3.8 50.4 1.0 CG2 A:VAL281 3.8 49.9 1.0 C19 A:C81504 4.1 60.7 1.0 N3 A:C81504 4.1 63.6 1.0 O13 A:C81504 4.1 56.2 1.0 C18 A:C81504 4.2 60.1 1.0 C22 A:C81502 4.3 46.5 1.0 C20 A:C81504 4.3 60.7 1.0 C22 A:C81504 4.4 60.5 1.0 C5 A:C81504 4.5 55.7 1.0 C24 A:C81502 4.5 56.5 1.0 N17 A:C81504 4.6 64.0 1.0 C24 A:C81504 4.6 59.2 1.0 C21 A:C81504 4.6 60.9 1.0 C32 A:C81504 4.7 61.7 1.0 C23 A:C81502 4.7 51.8 1.0 C16 A:C81504 4.8 65.5 1.0 C31 A:C81504 4.8 54.6 1.0 C18 A:C81502 4.9 40.5 1.0 F33 C:C81502 4.9 60.6 1.0 CB A:VAL281 5.0 48.1 1.0

Fluorine binding site 6 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:63.1 occ:1.00 F33 A:C81504 0.0 63.1 1.0 C32 A:C81504 1.4 61.7 1.0 F34 A:C81504 2.2 57.7 1.0 F35 A:C81504 2.2 57.5 1.0 C24 A:C81504 2.4 59.2 1.0 N25 A:C81504 2.9 56.5 1.0 C23 A:C81504 3.4 60.7 1.0 F33 C:C81502 3.5 60.6 1.0 CD2 A:LEU120 3.6 36.5 1.0 F35 C:C81502 3.8 57.6 1.0 CG1 A:VAL281 3.9 43.4 1.0 C26 A:C81504 4.2 56.0 1.0 C32 C:C81502 4.3 54.3 1.0 CD2 C:LEU120 4.3 40.9 1.0 F33 A:C81502 4.6 54.9 1.0 C22 A:C81504 4.6 60.5 1.0 CG2 A:VAL281 4.7 49.9 1.0 SD C:MET259 4.8 44.2 1.0 CG A:LEU120 4.8 34.0 1.0 CE C:MET259 4.8 43.6 1.0 C27 A:C81504 4.9 56.5 1.0 CB A:VAL281 5.0 48.1 1.0

Fluorine binding site 7 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:57.7 occ:1.00 F34 A:C81504 0.0 57.7 1.0 C32 A:C81504 1.4 61.7 1.0 F35 A:C81504 2.2 57.5 1.0 F33 A:C81504 2.2 63.1 1.0 C24 A:C81504 2.4 59.2 1.0 F33 A:C81502 2.8 54.9 1.0 N25 A:C81504 3.0 56.5 1.0 C23 A:C81504 3.4 60.7 1.0 F35 A:C81502 3.5 55.0 1.0 CD2 C:LEU120 3.6 40.9 1.0 C32 A:C81502 3.7 54.0 1.0 CD2 A:LEU120 4.0 36.5 1.0 C26 A:C81504 4.2 56.0 1.0 C24 A:C81502 4.3 56.5 1.0 CG1 C:VAL281 4.5 40.2 1.0 CG C:LEU120 4.5 44.6 1.0 C22 A:C81504 4.6 60.5 1.0 C23 A:C81502 4.7 51.8 1.0 CD1 C:LEU120 4.7 42.4 1.0 F34 A:C81502 4.8 55.7 1.0 CG A:LEU120 4.9 34.0 1.0 C27 A:C81504 4.9 56.5 1.0 N25 A:C81502 5.0 50.4 1.0

Fluorine binding site 8 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:57.5 occ:1.00 F35 A:C81504 0.0 57.5 1.0 C32 A:C81504 1.4 61.7 1.0 F34 A:C81504 2.2 57.7 1.0 F33 A:C81504 2.2 63.1 1.0 C24 A:C81504 2.4 59.2 1.0 C23 A:C81504 2.7 60.7 1.0 F33 A:C81502 3.1 54.9 1.0 C24 A:C81502 3.4 56.5 1.0 F29 A:C81504 3.6 53.9 1.0 C23 A:C81502 3.6 51.8 1.0 N25 A:C81504 3.6 56.5 1.0 C32 A:C81502 3.7 54.0 1.0 N25 A:C81502 3.8 50.4 1.0 F35 A:C81502 3.9 55.0 1.0 C22 A:C81504 4.1 60.5 1.0 C22 A:C81502 4.2 46.5 1.0 CG1 A:VAL281 4.3 43.4 1.0 C26 A:C81502 4.4 51.4 1.0 F33 C:C81502 4.4 60.6 1.0 CD2 A:LEU120 4.5 36.5 1.0 C27 A:C81502 4.5 50.8 1.0 CG2 A:VAL281 4.5 49.9 1.0 C14 A:C81504 4.7 54.4 1.0 C26 A:C81504 4.7 56.0 1.0 C30 A:C81504 4.9 53.8 1.0 C19 A:C81504 4.9 60.7 1.0 C27 A:C81504 4.9 56.5 1.0 F34 A:C81502 5.0 55.7 1.0

Fluorine binding site 9 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ C:F502 b:46.1 occ:1.00 F29 C:C81502 0.0 46.1 1.0 C14 C:C81502 1.4 43.0 1.0 C30 C:C81502 2.4 44.7 1.0 C9 C:C81502 2.4 45.2 1.0 C10 C:C81502 2.8 39.7 1.0 N7 C:C81502 3.0 41.0 1.0 O11 C:C81502 3.2 41.5 1.0 C12 C:C81502 3.4 38.8 1.0 CD2 C:LEU120 3.6 40.9 1.0 CZ3 C:TRP124 3.8 41.9 1.0 C4 C:C81502 3.9 42.1 1.0 CG1 C:VAL281 4.0 40.2 1.0 CB C:LEU120 4.1 47.5 1.0 N3 C:C81502 4.1 42.0 1.0 CH2 C:TRP124 4.3 46.5 1.0 O13 C:C81502 4.4 40.2 1.0 CG C:LEU120 4.5 44.6 1.0 C26 A:C81504 4.5 56.0 1.0 C18 C:C81502 4.6 48.8 1.0 N17 C:C81502 4.6 48.1 1.0 N25 A:C81504 4.6 56.5 1.0 C19 C:C81502 4.8 49.6 1.0 C16 C:C81502 4.8 43.2 1.0 CE3 C:TRP124 4.8 43.0 1.0 CB C:VAL281 4.9 49.1 1.0 C21 C:C81502 5.0 41.1 1.0 C20 C:C81502 5.0 49.1 1.0

Fluorine binding site 10 out of 24 in the IDH1 R132H Mutant in Complex with IDH305


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of IDH1 R132H Mutant in Complex with IDH305 within 5.0Å range: probe atom residue distance (Å) B Occ C:F502 b:60.6 occ:1.00 F33 C:C81502 0.0 60.6 1.0 C32 C:C81502 1.4 54.3 1.0 F34 C:C81502 2.2 50.0 1.0 F35 C:C81502 2.2 57.6 1.0 C24 C:C81502 2.4 50.2 1.0 N25 C:C81502 2.8 46.3 1.0 C24 A:C81504 3.4 59.2 1.0 C23 C:C81502 3.5 48.6 1.0 N25 A:C81504 3.5 56.5 1.0 C23 A:C81504 3.5 60.7 1.0 F33 A:C81504 3.5 63.1 1.0 C30 A:C81504 3.8 53.8 1.0 C26 A:C81504 3.8 56.0 1.0 C22 A:C81504 3.8 60.5 1.0 C27 A:C81504 3.9 56.5 1.0 C32 A:C81504 4.0 61.7 1.0 C26 C:C81502 4.1 50.6 1.0 CG1 C:VAL255 4.1 35.5 1.0 CG2 A:VAL281 4.4 49.9 1.0 F35 A:C81504 4.4 57.5 1.0 C18 A:C81504 4.6 60.1 1.0 SD C:MET259 4.7 44.2 1.0 C22 C:C81502 4.7 48.4 1.0 C19 A:C81504 4.7 60.7 1.0 CG2 C:VAL255 4.8 40.1 1.0 C14 A:C81504 4.9 54.4 1.0 CG C:MET259 4.9 38.8 1.0 C27 C:C81502 4.9 52.6 1.0 F29 A:C81504 4.9 53.9 1.0

Y.S.Cho, J.R.Levell, G.Liu, T.Caferro, J.Sutton, C.M.Shafer, A.Costales, J.R.Manning, Q.Zhao, M.Sendzik, M.Shultz, G.Chenail, J.Dooley, B.Villalba, A.Farsidjani, J.Chen, R.Kulathila, X.Xie, S.Dodd, T.Gould, G.Liang, T.Heimbach, K.Slocum, B.Firestone, M.Pu, R.Pagliarini, J.D.Growney. Discovery and Evaluation of Clinical Candidate IDH305, A Brain Penetrant Mutant IDH1 Inhibitor. Acs Med Chem Lett V. 8 1116 2017.
ISSN: ISSN 1948-5875
PubMed: 29057061
DOI: 10.1021/ACSMEDCHEMLETT.7B00342