Chlorine in PDB 7ehn: Human MTHFD2 in Complex with Compound 21 and 9

All present enzymatic activity of Human MTHFD2 in Complex with Compound 21 and 9:
1.5.1.15; 3.5.4.9;

The structure of Human MTHFD2 in Complex with Compound 21 and 9, PDB code: 7ehn was solved by L.C.Lee, Y.H.Peng, S.Y.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.39 / 2.25
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	113.169, 113.169, 113.67, 90, 90, 120
R / Rfree (%)	20.1 / 24

The binding sites of Chlorine atom in the Human MTHFD2 in Complex with Compound 21 and 9 (pdb code 7ehn). 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 21 and 9, PDB code: 7ehn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human MTHFD2 in Complex with Compound 21 and 9


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 21 and 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:59.8 occ:0.90 CL A:J4F401 0.0 59.8 0.9 CBG A:J4F401 1.7 44.8 0.9 CBF A:J4F401 2.6 46.7 0.9 CBH A:J4F401 2.7 43.5 0.9 CAB A:J4F401 3.0 38.2 0.9 SG A:CYS166 3.8 43.2 1.0 CBE A:J4F401 3.8 49.6 0.9 SD A:MET165 3.9 45.9 1.0 CG A:MET211 4.0 49.6 1.0 CBI A:J4F401 4.0 44.9 0.9 CA A:PRO208 4.0 45.6 1.0 CE A:MET165 4.0 48.3 1.0 CE A:MET211 4.1 43.3 1.0 CB A:MET211 4.1 49.7 1.0 CG A:MET165 4.2 43.2 1.0 CAA A:J4F401 4.3 47.0 0.9 CB A:PRO208 4.3 44.2 1.0 N A:PRO208 4.3 43.0 1.0 CBJ A:J4F401 4.4 45.9 0.9 CG A:PRO208 4.5 47.0 1.0 CG1 A:VAL162 4.5 37.8 1.0 SG B:CYS166 4.6 44.9 1.0 O A:VAL162 4.7 36.7 1.0 NAC A:J4F401 4.7 46.5 0.9 CD A:PRO208 4.7 42.0 1.0 O A:MET207 4.8 43.8 1.0 C A:MET207 4.8 44.1 1.0 SD A:MET211 4.9 56.6 1.0 CB A:MET165 4.9 39.2 1.0

Chlorine binding site 2 out of 2 in the Human MTHFD2 in Complex with Compound 21 and 9


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 21 and 9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:57.2 occ:0.94 CL B:J4F401 0.0 57.2 0.9 CBG B:J4F401 1.7 44.9 0.9 CBF B:J4F401 2.6 47.1 0.9 CBH B:J4F401 2.7 44.0 0.9 CAB B:J4F401 3.0 43.2 0.9 CE B:MET211 3.6 49.3 1.0 CBE B:J4F401 3.8 46.6 0.9 SD B:MET165 3.9 45.8 1.0 CA B:PRO208 3.9 46.4 1.0 CBI B:J4F401 3.9 44.8 0.9 SG B:CYS166 4.0 44.9 1.0 CB B:PRO208 4.2 44.1 1.0 N B:PRO208 4.2 42.8 1.0 CE B:MET165 4.3 46.8 1.0 CAA B:J4F401 4.3 46.3 0.9 CG B:PRO208 4.3 47.0 1.0 CBJ B:J4F401 4.4 46.4 0.9 CB B:MET211 4.4 47.2 1.0 CG1 B:VAL162 4.4 35.7 1.0 CG B:MET211 4.4 57.6 1.0 O B:VAL162 4.6 36.4 1.0 C B:MET207 4.7 43.8 1.0 NAC B:J4F401 4.7 45.5 0.9 CD B:PRO208 4.7 41.4 1.0 SG A:CYS166 4.8 43.2 1.0 O B:MET207 4.8 45.5 1.0 CG B:MET165 4.9 39.0 1.0 SD B:MET211 4.9 60.0 1.0 CG B:MET207 5.0 54.3 1.0

L.C.Lee, Y.H.Peng, H.H.Chang, T.Hsu, C.T.Lu, C.H.Huang, C.C.Hsueh, F.C.Kung, C.C.Kuo, W.T.Jiaang, S.Y.Wu. Xanthine Derivatives Reveal An Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2). J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34337952
DOI: 10.1021/ACS.JMEDCHEM.1C00663