Fluorine in PDB 6q6f: Crystal Structure of IDH1 R132H in Complex with HMS101

All present enzymatic activity of Crystal Structure of IDH1 R132H in Complex with HMS101:
1.1.1.42;

The structure of Crystal Structure of IDH1 R132H in Complex with HMS101, PDB code: 6q6f was solved by A.Chaturvedi, R.Goparaju, C.Gupta, T.Kluenemann, M.M.Araujo Cruz, A.Kloos, K.Goerlich, R.Schottmann, E.A.Struys, A.Ganser, M.Preller, M.Heuser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.09 / 3.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.396, 82.396, 301.430, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 28.9

The binding sites of Fluorine atom in the Crystal Structure of IDH1 R132H in Complex with HMS101 (pdb code 6q6f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of IDH1 R132H in Complex with HMS101, PDB code: 6q6f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of IDH1 R132H in Complex with HMS101


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 IDH1 R132H in Complex with HMS101 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:85.0 occ:1.00 F22 A:HJQ501 0.0 85.0 1.0 C19 A:HJQ501 1.3 88.3 1.0 C18 A:HJQ501 2.3 87.7 1.0 C20 A:HJQ501 2.4 86.7 1.0 O A:ASN328 3.0 73.6 1.0 CB A:ASN328 3.4 70.3 1.0 N A:ASN328 3.5 71.4 1.0 C17 A:HJQ501 3.6 94.8 1.0 C21 A:HJQ501 3.7 89.7 1.0 CA A:ASN328 3.8 68.7 1.0 C A:ASN328 3.8 64.1 1.0 CG2 A:THR327 3.8 75.9 1.0 CA A:GLY289 4.1 89.1 1.0 C16 A:HJQ501 4.1 0.1 1.0 NE2 A:HIS309 4.3 79.1 1.0 CD2 A:HIS309 4.5 85.3 1.0 CE1 A:HIS309 4.5 75.9 1.0 O A:LEU288 4.6 0.9 1.0 C A:THR327 4.7 68.3 1.0 CG A:ASN328 4.7 68.2 1.0 CG2 A:VAL312 4.7 64.9 1.0 OD2 A:ASP375 4.8 90.1 1.0 O A:GLY289 4.8 72.2 1.0 CG A:HIS309 4.9 83.8 1.0 ND1 A:HIS309 4.9 80.0 1.0 OD1 A:ASN328 5.0 69.1 1.0 C A:GLY289 5.0 84.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of IDH1 R132H in Complex with HMS101


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 IDH1 R132H in Complex with HMS101 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:83.5 occ:1.00 F22 B:HJQ501 0.0 83.5 1.0 C19 B:HJQ501 1.3 85.8 1.0 C18 B:HJQ501 2.3 88.1 1.0 C20 B:HJQ501 2.4 85.1 1.0 CD2 B:HIS309 3.2 70.6 1.0 OD2 B:ASP375 3.5 0.6 1.0 C17 B:HJQ501 3.6 0.6 1.0 NE2 B:HIS309 3.6 64.5 1.0 C21 B:HJQ501 3.6 88.8 1.0 N B:ASN328 3.7 67.5 1.0 O B:ASN328 3.8 79.4 1.0 CA B:GLY289 3.9 86.8 1.0 C16 B:HJQ501 4.1 0.8 1.0 CB B:ASN328 4.2 72.9 1.0 N B:GLY289 4.3 88.4 1.0 CA B:ASN328 4.3 65.0 1.0 CG B:HIS309 4.5 66.4 1.0 C B:ASN328 4.5 68.0 1.0 C B:THR327 4.7 65.3 1.0 CB B:THR327 4.8 58.1 1.0 CG B:ASP375 4.8 93.7 1.0 CA B:THR327 4.8 68.3 1.0 CE1 B:HIS309 4.9 65.9 1.0

A.Chaturvedi, R.Goparaju, C.Gupta, J.Weder, T.Klunemann, M.M.Araujo Cruz, A.Kloos, K.Goerlich, R.Schottmann, B.Othman, E.A.Struys, H.Bahre, D.Grote-Koska, K.Brand, A.Ganser, M.Preller, M.Heuser. In Vivo Efficacy of Mutant IDH1 Inhibitor Hms-101 and Structural Resolution of Distinct Binding Site. Leukemia 2019.
ISSN: ESSN 1476-5551
PubMed: 31586149
DOI: 10.1038/S41375-019-0582-X