Chlorine in PDB 6kg2: Human MTHFD2 in Complex with Compound 18

All present enzymatic activity of Human MTHFD2 in Complex with Compound 18:
1.5.1.15; 3.5.4.9;

The structure of Human MTHFD2 in Complex with Compound 18, PDB code: 6kg2 was solved by M.Suzuki, Y.Matsui, M.Ota, J.Kawai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.25
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	116.992, 116.992, 112.869, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 25

The binding sites of Chlorine atom in the Human MTHFD2 in Complex with Compound 18 (pdb code 6kg2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human MTHFD2 in Complex with Compound 18, PDB code: 6kg2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human MTHFD2 in Complex with Compound 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human MTHFD2 in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:84.8 occ:1.00 CL1 A:D8C500 0.0 84.8 1.0 C20 A:D8C500 1.7 69.7 1.0 C21 A:D8C500 2.7 66.9 1.0 C2 A:D8C500 2.7 64.9 1.0 N2 A:D8C500 2.8 68.8 1.0 CB A:PRO314 3.6 43.3 1.0 CA A:PRO314 3.7 45.1 1.0 N A:PRO314 3.8 47.7 1.0 CD A:PRO314 3.9 45.3 1.0 C1 A:D8C500 4.0 71.6 1.0 C3 A:D8C500 4.0 57.9 1.0 CG A:PRO314 4.2 48.2 1.0 C A:GLY313 4.3 50.2 1.0 ND2 A:ASN87 4.4 63.4 1.0 S1 A:D8C500 4.4 89.3 1.0 C4 A:D8C500 4.5 65.6 1.0 O A:GLY313 4.7 49.1 1.0 O4 A:D8C500 4.7 82.0 1.0 CG A:ASN87 4.8 57.4 1.0

Chlorine binding site 2 out of 2 in the Human MTHFD2 in Complex with Compound 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human MTHFD2 in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl500 b:93.0 occ:1.00 CL1 B:D8C500 0.0 93.0 1.0 C20 B:D8C500 1.8 75.0 1.0 C21 B:D8C500 2.7 73.2 1.0 C2 B:D8C500 2.8 68.9 1.0 N2 B:D8C500 2.9 76.4 1.0 N B:PRO314 3.5 52.7 1.0 CA B:PRO314 3.5 54.1 1.0 CD B:PRO314 3.6 50.3 1.0 CB B:PRO314 3.8 55.4 1.0 C B:GLY313 4.0 54.2 1.0 C1 B:D8C500 4.1 75.6 1.0 C3 B:D8C500 4.1 65.0 1.0 CG B:PRO314 4.2 55.1 1.0 O B:GLY313 4.4 59.1 1.0 S1 B:D8C500 4.5 88.7 1.0 C4 B:D8C500 4.6 68.9 1.0 CA B:GLY313 4.9 53.1 1.0 O4 B:D8C500 4.9 88.5 1.0 C B:PRO314 4.9 52.2 1.0 CG2 B:VAL317 4.9 48.7 1.0 OD1 B:ASN87 5.0 58.6 1.0

J.Kawai, T.Toki, M.Ota, H.Inoue, Y.Takata, T.Asahi, M.Suzuki, T.Shimada, K.Ono, K.Suzuki, S.Takaishi, H.Ohki, S.Matsui, S.Tsutsumi, Y.Hirota, K.Nakayama. Discovery of A Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Anti-Tumor Activity. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31638799
DOI: 10.1021/ACS.JMEDCHEM.9B01113