Chlorine in PDB 6adg: Crystal Structures of IDH1 R132H in Complex with Ag-881

All present enzymatic activity of Crystal Structures of IDH1 R132H in Complex with Ag-881:
1.1.1.42;

The structure of Crystal Structures of IDH1 R132H in Complex with Ag-881, PDB code: 6adg was solved by R.Ma, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.02 / 3.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.965, 197.253, 85.828, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 24.4

The structure of Crystal Structures of IDH1 R132H in Complex with Ag-881 also contains other interesting chemical elements:

Fluorine	(F)	18 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine atom in the Crystal Structures of IDH1 R132H in Complex with Ag-881 (pdb code 6adg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structures of IDH1 R132H in Complex with Ag-881, PDB code: 6adg:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structures of IDH1 R132H in Complex with Ag-881


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of IDH1 R132H in Complex with Ag-881 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:30.9 occ:0.65 CL1 A:9UO504 0.0 30.9 0.7 C13 A:9UO504 1.1 35.0 0.3 C14 A:9UO504 1.3 35.4 0.3 C15 A:9UO504 1.8 36.6 0.7 C12 A:9UO504 2.5 37.0 0.3 OD1 A:ASP273 2.5 34.7 1.0 N17 A:9UO504 2.7 39.1 0.7 C15 A:9UO504 2.7 36.4 0.3 C14 A:9UO504 2.7 34.7 0.7 C11 A:9UO504 3.4 39.5 0.3 CG A:ASP273 3.5 33.3 1.0 N17 A:9UO504 3.5 39.7 0.3 CA A:ASP273 3.7 30.5 1.0 CB A:ASP273 3.8 30.7 1.0 C11 A:9UO504 3.9 41.0 0.7 OH B:TYR272 4.0 26.1 1.0 CL1 A:9UO504 4.0 35.3 0.3 C13 A:9UO504 4.0 36.1 0.7 NE2 A:GLN277 4.2 34.6 1.0 CE2 B:TYR272 4.3 28.1 1.0 CE2 A:TYR272 4.4 28.2 1.0 O A:ASP273 4.4 32.5 1.0 C12 A:9UO504 4.5 37.8 0.7 CD2 A:TYR272 4.5 33.8 1.0 OD2 A:ASP273 4.5 36.8 1.0 CG2 A:ILE251 4.5 32.1 1.0 C A:ASP273 4.5 32.1 1.0 CZ B:TYR272 4.6 28.8 1.0 N A:ASP273 4.6 33.0 1.0 CB A:VAL276 4.6 38.7 1.0 CG1 A:VAL276 4.7 35.9 1.0 CG2 B:VAL276 4.8 34.2 1.0 CG2 A:VAL276 4.8 35.7 1.0 C10 A:9UO504 4.8 40.6 0.3 O A:TYR272 4.9 30.8 1.0 CG1 B:VAL276 5.0 41.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structures of IDH1 R132H in Complex with Ag-881


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structures of IDH1 R132H in Complex with Ag-881 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:35.3 occ:0.35 CL1 A:9UO504 0.0 35.3 0.3 C13 A:9UO504 1.2 36.1 0.7 C14 A:9UO504 1.3 34.7 0.7 C15 A:9UO504 1.8 36.4 0.3 OD1 B:ASP273 2.3 31.8 1.0 C12 A:9UO504 2.6 37.8 0.7 N17 A:9UO504 2.7 39.7 0.3 C15 A:9UO504 2.7 36.6 0.7 C14 A:9UO504 2.7 35.4 0.3 CG B:ASP273 3.3 31.7 1.0 C11 A:9UO504 3.5 41.0 0.7 N17 A:9UO504 3.5 39.1 0.7 CA B:ASP273 3.6 27.9 1.0 CB B:ASP273 3.7 27.6 1.0 OH A:TYR272 3.8 27.1 1.0 C11 A:9UO504 3.9 39.5 0.3 CL1 A:9UO504 4.0 30.9 0.7 C13 A:9UO504 4.0 35.0 0.3 CD1 B:ILE251 4.0 24.4 1.0 CG1 B:ILE251 4.1 32.2 1.0 CE2 A:TYR272 4.2 28.2 1.0 OD2 B:ASP273 4.3 42.6 1.0 NE2 B:GLN277 4.3 37.9 1.0 O B:ASP273 4.4 34.1 1.0 C12 A:9UO504 4.5 37.0 0.3 CZ A:TYR272 4.5 26.0 1.0 C B:ASP273 4.5 32.1 1.0 CE2 B:TYR272 4.6 28.1 1.0 N B:ASP273 4.6 34.2 1.0 CB B:VAL276 4.6 39.0 1.0 CD2 B:TYR272 4.6 30.0 1.0 CG2 B:VAL276 4.7 34.2 1.0 C10 A:9UO504 4.9 41.5 0.7 CG2 A:VAL276 4.9 35.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structures of IDH1 R132H in Complex with Ag-881


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structures of IDH1 R132H in Complex with Ag-881 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:0.5 occ:0.50 CL1 C:9UO501 0.0 0.5 0.5 C15 C:9UO501 1.8 0.2 0.5 N17 C:9UO501 2.7 0.7 0.5 C14 C:9UO501 2.7 0.1 0.5 C11 C:9UO501 3.9 0.3 0.5 C13 C:9UO501 4.0 0.1 0.5 OH C:TYR272 4.1 45.8 1.0 CE2 C:TYR272 4.4 58.5 1.0 C12 C:9UO501 4.5 0.1 0.5 CZ C:TYR272 4.7 50.7 1.0 CG2 C:VAL276 4.9 68.5 1.0 CG1 C:VAL276 5.0 91.3 1.0

R.Ma, C.H.Yun. Crystal Structures of Pan-Idh Inhibitor Ag-881 in Complex with Mutant Human IDH1 and IDH2 Biochem. Biophys. Res. V. 503 2912 2018COMMUN..
ISSN: ESSN 1090-2104
PubMed: 30131249
DOI: 10.1016/J.BBRC.2018.08.068