Chlorine in PDB 6io0: Human IDH1 R132C Mutant Complexed with Compound A.

All present enzymatic activity of Human IDH1 R132C Mutant Complexed with Compound A.:
1.1.1.42;

The structure of Human IDH1 R132C Mutant Complexed with Compound A., PDB code: 6io0 was solved by M.Suzuki, D.Baba, H.Hanzawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.20
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.750, 82.750, 296.420, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 25.5

The binding sites of Chlorine atom in the Human IDH1 R132C Mutant Complexed with Compound A. (pdb code 6io0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human IDH1 R132C Mutant Complexed with Compound A., PDB code: 6io0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human IDH1 R132C Mutant Complexed with Compound A.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human IDH1 R132C Mutant Complexed with Compound A. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:49.3 occ:1.00 CL1 A:AOU501 0.0 49.3 1.0 C15 A:AOU501 1.7 47.9 1.0 C10 A:AOU501 2.7 48.1 1.0 C6 A:AOU501 2.7 49.6 1.0 C34 A:AOU501 3.1 49.0 1.0 N2 A:AOU501 3.3 48.9 1.0 CZ3 A:TRP267 3.7 36.2 1.0 C8 A:AOU501 3.7 46.2 1.0 CE A:MET259 3.8 43.8 1.0 CZ2 A:TRP124 3.9 44.4 1.0 CH2 A:TRP267 4.0 34.4 1.0 CB A:ALA258 4.0 38.6 1.0 C14 A:AOU501 4.0 51.6 1.0 C2 A:AOU501 4.1 52.8 1.0 C35 A:AOU501 4.1 51.7 1.0 CH2 A:TRP124 4.1 46.6 1.0 O29 A:AOU501 4.4 50.4 1.0 N1 A:AOU501 4.4 49.6 1.0 C33 A:AOU501 4.5 45.0 1.0 C5 A:AOU501 4.6 54.5 1.0 C1 A:AOU501 4.6 52.3 1.0 SD A:MET259 4.7 53.8 1.0 C36 A:AOU501 4.7 55.5 1.0 CG1 A:VAL255 4.7 34.1 1.0 O A:VAL255 4.8 38.7 1.0 C20 A:AOU501 4.9 55.1 1.0 CE3 A:TRP267 4.9 35.8 1.0

Chlorine binding site 2 out of 4 in the Human IDH1 R132C Mutant Complexed with Compound A.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human IDH1 R132C Mutant Complexed with Compound A. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:52.9 occ:1.00 CL2 A:AOU501 0.0 52.9 1.0 C14 A:AOU501 1.7 51.6 1.0 C10 A:AOU501 2.7 48.1 1.0 C5 A:AOU501 2.7 54.5 1.0 C34 A:AOU501 2.9 49.0 1.0 C35 A:AOU501 3.3 51.7 1.0 C20 A:AOU501 3.4 55.1 1.0 O27 A:AOU501 3.5 58.6 1.0 CG2 A:VAL281 3.7 58.4 1.0 N2 A:AOU501 3.7 48.9 1.0 CB B:GLN277 3.9 84.9 1.0 C15 A:AOU501 4.0 47.9 1.0 C2 A:AOU501 4.0 52.8 1.0 CG2 B:VAL281 4.1 35.4 1.0 C36 A:AOU501 4.2 55.5 1.0 C1 A:AOU501 4.2 52.3 1.0 O29 A:AOU501 4.4 50.4 1.0 C6 A:AOU501 4.5 49.6 1.0 CB B:SER280 4.6 48.0 1.0 O B:GLN277 4.6 69.3 1.0 CB A:VAL281 4.8 70.5 1.0 C13 A:AOU501 4.9 53.2 1.0 CG1 A:VAL281 4.9 63.4 1.0

Chlorine binding site 3 out of 4 in the Human IDH1 R132C Mutant Complexed with Compound A.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human IDH1 R132C Mutant Complexed with Compound A. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:48.1 occ:1.00 CL1 B:AOU506 0.0 48.1 1.0 C15 B:AOU506 1.7 44.0 1.0 C6 B:AOU506 2.7 40.9 1.0 C10 B:AOU506 2.7 39.8 1.0 C34 B:AOU506 3.1 40.3 1.0 CE B:MET259 3.1 98.9 1.0 N2 B:AOU506 3.3 45.9 1.0 C8 B:AOU506 3.8 39.3 1.0 CZ3 B:TRP267 3.8 32.9 1.0 CZ2 B:TRP124 4.0 40.3 1.0 C2 B:AOU506 4.0 43.3 1.0 C14 B:AOU506 4.0 43.1 1.0 CB B:ALA258 4.1 43.5 1.0 CH2 B:TRP124 4.1 40.3 1.0 C35 B:AOU506 4.1 42.2 1.0 CH2 B:TRP267 4.2 33.8 1.0 O29 B:AOU506 4.3 47.8 1.0 N1 B:AOU506 4.4 41.5 1.0 C33 B:AOU506 4.5 36.8 1.0 O B:VAL255 4.5 43.4 1.0 C1 B:AOU506 4.6 43.1 1.0 C5 B:AOU506 4.6 39.5 1.0 CG1 B:VAL255 4.7 42.1 1.0 C36 B:AOU506 4.7 46.7 1.0 CA B:VAL255 4.8 44.1 1.0 SD B:MET259 4.8 83.9 1.0 C20 B:AOU506 4.9 43.4 1.0 N B:MET259 5.0 48.4 1.0

Chlorine binding site 4 out of 4 in the Human IDH1 R132C Mutant Complexed with Compound A.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human IDH1 R132C Mutant Complexed with Compound A. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:45.9 occ:1.00 CL2 B:AOU506 0.0 45.9 1.0 C14 B:AOU506 1.7 43.1 1.0 C5 B:AOU506 2.6 39.5 1.0 C10 B:AOU506 2.7 39.8 1.0 C34 B:AOU506 3.0 40.3 1.0 C35 B:AOU506 3.3 42.2 1.0 O27 B:AOU506 3.4 48.1 1.0 C20 B:AOU506 3.4 43.4 1.0 CG2 A:VAL281 3.6 58.4 1.0 CA A:VAL281 3.7 74.6 1.0 CG2 B:VAL281 3.8 35.4 1.0 N2 B:AOU506 3.9 45.9 1.0 C2 B:AOU506 3.9 43.3 1.0 C15 B:AOU506 4.0 44.0 1.0 CB A:VAL281 4.1 70.5 1.0 N A:VAL281 4.2 79.2 1.0 C1 B:AOU506 4.2 43.1 1.0 CG1 B:VAL281 4.3 32.2 1.0 O A:SER280 4.3 71.3 1.0 C36 B:AOU506 4.3 46.7 1.0 C A:SER280 4.4 79.5 1.0 C6 B:AOU506 4.5 40.9 1.0 CG1 A:VAL281 4.5 63.4 1.0 CB B:VAL281 4.6 36.0 1.0 O29 B:AOU506 4.6 47.8 1.0 O A:VAL281 4.7 75.5 1.0 C A:VAL281 4.8 80.6 1.0 C13 B:AOU506 4.8 42.5 1.0 O A:HOH711 4.9 56.5 1.0 C4 B:AOU506 4.9 39.8 1.0

Y.Machida, M.Nakagawa, H.Matsunaga, M.Yamaguchi, Y.Ogawara, Y.Shima, K.Yamagata, T.Katsumoto, A.Hattori, M.Itoh, T.Seki, Y.Nishiya, K.Nakamura, K.Suzuki, T.Imaoka, D.Baba, M.Suzuki, O.Sampetrean, H.Saya, K.Ichimura, I.Kitabayashi. A Potent Blood-Brain Barrier-Permeable Mutant IDH1 Inhibitor Suppresses the Growth of Glioblastoma with IDH1 Mutation in A Patient-Derived Orthotopic Xenograft Model. Mol.Cancer Ther. 2019.
ISSN: ESSN 1538-8514
PubMed: 31727689
DOI: 10.1158/1535-7163.MCT-18-1349