Chlorine in PDB 6o2z: Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32

All present enzymatic activity of Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32:
1.1.1.42;

The structure of Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32, PDB code: 6o2z was solved by A.V.Toms, J.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.25 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.344, 82.344, 303.740, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 23.4

The binding sites of Chlorine atom in the Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32 (pdb code 6o2z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32, PDB code: 6o2z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:43.4 occ:1.00 CL A:LJV500 0.0 43.4 1.0 C8 A:LJV500 1.8 38.5 1.0 C9 A:LJV500 2.7 35.0 1.0 C7 A:LJV500 2.8 36.4 1.0 OG B:SER280 3.4 55.5 1.0 CZ3 A:TRP267 3.5 42.0 1.0 CH2 A:TRP124 3.8 39.2 1.0 CZ2 A:TRP124 3.8 40.9 1.0 SD A:MET259 3.9 66.2 1.0 CH2 A:TRP267 4.0 41.0 1.0 CB A:ALA258 4.0 50.8 1.0 C10 A:LJV500 4.0 34.9 1.0 C6 A:LJV500 4.1 34.7 1.0 CB B:SER280 4.2 44.7 1.0 C11 A:LJV500 4.5 34.1 1.0 CG2 A:VAL281 4.6 44.8 1.0 CE3 A:TRP267 4.6 36.5 1.0 CG1 A:VAL281 4.8 42.5 1.0 CG A:MET259 5.0 58.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of IDH1 R132H Mutant in Complex with Compound 32 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl500 b:41.6 occ:1.00 CL B:LJV500 0.0 41.6 1.0 C8 B:LJV500 1.8 36.7 1.0 C9 B:LJV500 2.7 34.2 1.0 C7 B:LJV500 2.7 36.2 1.0 SD B:MET259 3.6 59.3 1.0 CZ2 B:TRP124 3.7 43.5 1.0 CZ3 B:TRP267 3.7 44.8 1.0 CH2 B:TRP124 3.8 41.5 1.0 CB B:ALA258 4.0 45.2 1.0 C10 B:LJV500 4.0 36.0 1.0 C6 B:LJV500 4.1 38.7 1.0 CH2 B:TRP267 4.2 44.2 1.0 C11 B:LJV500 4.6 37.5 1.0 CB A:SER280 4.7 46.3 1.0 OG A:SER280 4.7 53.6 1.0 O B:VAL255 4.7 47.3 1.0 CG B:MET259 4.8 49.7 1.0 N B:MET259 4.9 42.2 1.0 CE3 B:TRP267 4.9 41.1 1.0 CG1 B:VAL255 4.9 45.5 1.0 C B:ALA258 4.9 41.6 1.0 CG2 B:VAL281 4.9 43.5 1.0 CE2 B:TRP124 5.0 42.4 1.0

J.Lin, W.Lu, J.A.Caravella, A.M.Campbell, R.B.Diebold, A.Ericsson, E.Fritzen, G.R.Gustafson, D.R.Lancia Jr., T.Shelekhin, Z.Wang, J.Castro, A.Clarke, D.Gotur, H.R.Josephine, M.Katz, H.Diep, M.Kershaw, L.Yao, G.Kauffman, S.E.Hubbs, G.P.Luke, A.V.Toms, L.Wang, K.W.Bair, K.J.Barr, C.Dinsmore, D.Walker, S.Ashwell. Discovery and Optimization of Quinolinone Derivatives As Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (MIDH1) Inhibitors. J.Med.Chem. V. 62 6575 2019.
ISSN: ISSN 0022-2623
PubMed: 31199148
DOI: 10.1021/ACS.JMEDCHEM.9B00362