Chlorine in PDB 6u4j: Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102

All present enzymatic activity of Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102:
1.1.1.42;

The structure of Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102, PDB code: 6u4j 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)	47.66 / 2.11
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.328, 97.825, 75.243, 90.00, 98.41, 90.00
R / Rfree (%)	16.8 / 22

The binding sites of Chlorine atom in the Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102 (pdb code 6u4j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102, PDB code: 6u4j:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102


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 Ft-2102 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:55.4 occ:1.00 O A:HOH1055 3.2 67.2 1.0 N A:ASP273 3.2 37.2 1.0 N A:TYR272 3.2 35.2 1.0 O A:HOH755 3.2 59.5 1.0 ND2 A:ASN271 3.5 34.6 1.0 O A:HOH1071 3.6 73.8 1.0 CB A:TYR272 3.6 38.4 1.0 CB A:ASN271 3.6 31.8 1.0 CG A:ASN271 3.7 45.1 1.0 CA A:TYR272 3.8 36.3 1.0 CD2 A:TYR272 3.9 42.2 1.0 C A:TYR272 3.9 39.2 1.0 CL B:CL502 4.0 58.5 1.0 CB A:ASP273 4.1 36.6 1.0 CA A:ASP273 4.1 36.5 1.0 C A:ASN271 4.2 38.7 1.0 CG A:TYR272 4.3 40.8 1.0 O A:ASP273 4.3 39.4 1.0 CA A:ASN271 4.4 35.1 1.0 C A:ASP273 4.6 41.5 1.0 OD1 A:ASN271 4.6 37.1 1.0 CD2 B:TYR272 4.8 45.8 1.0 O A:HOH1041 4.9 62.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102


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 Ft-2102 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:36.5 occ:0.96 CL1 A:PWV503 0.0 36.5 1.0 C5 A:PWV503 1.7 34.3 1.0 C4 A:PWV503 2.7 33.4 1.0 C6 A:PWV503 2.7 32.6 1.0 CE A:MET259 3.4 49.2 1.0 CZ3 A:TRP267 3.6 34.1 1.0 CB A:ALA258 3.7 37.4 1.0 CZ2 A:TRP124 3.8 40.2 1.0 CH2 A:TRP124 3.8 39.1 1.0 C3 A:PWV503 4.0 33.0 1.0 C7 A:PWV503 4.0 32.3 1.0 CH2 A:TRP267 4.0 34.2 1.0 SD A:MET259 4.4 53.3 1.0 CB B:SER280 4.4 38.8 1.0 C2 A:PWV503 4.5 31.9 1.0 CG A:MET259 4.7 49.5 1.0 CG2 A:VAL281 4.7 30.5 1.0 CE3 A:TRP267 4.8 32.5 1.0 C A:ALA258 4.9 41.5 1.0 O A:VAL255 4.9 36.6 1.0 N A:MET259 4.9 41.4 1.0 CD1 A:ILE128 4.9 34.5 1.0 CA A:ALA258 4.9 36.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:58.5 occ:1.00 N B:TYR272 3.2 40.4 1.0 N B:ASP273 3.2 41.6 1.0 ND2 B:ASN271 3.5 42.3 1.0 O A:HOH1055 3.5 67.2 1.0 CB B:TYR272 3.6 42.0 1.0 CB B:ASN271 3.6 35.6 1.0 O A:HOH1071 3.7 73.8 1.0 CA B:TYR272 3.7 40.6 1.0 CG B:ASN271 3.7 46.2 1.0 CD2 B:TYR272 3.9 45.8 1.0 C B:TYR272 3.9 44.2 1.0 CL A:CL502 4.0 55.4 1.0 CB B:ASP273 4.1 44.0 1.0 CA B:ASP273 4.1 41.4 1.0 C B:ASN271 4.2 42.7 1.0 CG B:TYR272 4.2 44.6 1.0 O B:ASP273 4.3 43.1 1.0 CA B:ASN271 4.4 37.4 1.0 C B:ASP273 4.6 44.5 1.0 OD1 B:ASN271 4.6 42.5 1.0 CD2 A:TYR272 4.8 42.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of IDH1 R132H Mutant in Complex with Ft-2102 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:34.0 occ:0.95 CL1 B:PWV504 0.0 34.0 0.9 C5 B:PWV504 1.7 32.1 0.9 C6 B:PWV504 2.7 30.2 0.9 C4 B:PWV504 2.7 29.3 0.9 CE B:MET259 3.4 50.5 1.0 CZ3 B:TRP267 3.6 33.6 1.0 CB B:ALA258 3.7 33.0 1.0 CZ2 B:TRP124 3.8 41.4 1.0 CH2 B:TRP124 3.8 42.2 1.0 C3 B:PWV504 4.0 29.2 0.9 C7 B:PWV504 4.0 28.8 0.9 CH2 B:TRP267 4.0 34.3 1.0 OG A:SER280 4.1 42.6 0.5 SD B:MET259 4.3 55.0 1.0 CB A:SER280 4.5 36.0 0.5 CB A:SER280 4.5 36.2 0.5 C2 B:PWV504 4.5 29.6 0.9 CG2 B:VAL281 4.6 35.7 1.0 CG B:MET259 4.7 48.7 1.0 CE3 B:TRP267 4.8 33.1 1.0 O B:VAL255 4.9 30.8 1.0 C B:ALA258 4.9 40.7 1.0 CD1 B:ILE128 4.9 42.3 1.0 N B:MET259 4.9 40.0 1.0 CA B:ALA258 4.9 32.5 1.0

J.A.Caravella, J.Lin, R.B.Diebold, A.M.Campbell, A.Ericsson, G.Gustafson, Z.Wang, J.Castro, A.Clarke, D.Gotur, H.R.Josephine, M.Katz, M.Kershaw, L.Yao, A.V.Toms, K.J.Barr, C.J.Dinsmore, D.Walker, S.Ashwell, W.Lu. Structure-Based Design and Identification of Ft-2102 (Olutasidenib), A Potent Mutant-Selective IDH1 Inhibitor. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 31971798
DOI: 10.1021/ACS.JMEDCHEM.9B01423