Chlorine in PDB 5yfz: Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626

All present enzymatic activity of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626:
2.1.2.1;

The structure of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626, PDB code: 5yfz was solved by P.Chitnumsub, A.Jaruwat, U.Leartsakulpanich, G.Schwertz, F.Diederich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.16
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.875, 58.796, 235.728, 90.00, 89.99, 90.00
R / Rfree (%)	26.3 / 33.3

The structure of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626 (pdb code 5yfz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626, PDB code: 5yfz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:41.9 occ:1.00 NZ A:LYS277 3.2 16.2 1.0 NZ B:LYS277 3.4 15.4 1.0 ND2 B:ASN276 3.4 17.4 1.0 ND2 A:ASN276 3.5 15.4 1.0 CE B:LYS277 3.9 15.1 1.0 CE A:LYS277 4.2 16.2 1.0 CG A:LYS277 4.3 15.9 1.0 CG B:LYS277 4.3 15.2 1.0 CG B:ASN276 4.3 17.5 1.0 CG A:ASN276 4.3 15.5 1.0 OD1 A:ASN276 4.4 15.3 1.0 CD2 A:LEU46 4.5 22.1 1.0 OD1 B:ASN276 4.5 17.7 1.0 CD2 B:LEU46 4.7 25.1 1.0 CD B:LYS277 4.7 15.1 1.0 ND1 B:HIS274 4.8 16.9 1.0 CD A:LYS277 4.9 16.1 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS626 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:15.3 occ:0.50 NZ C:LYS277 3.0 12.2 1.0 ND2 C:ASN276 3.7 12.2 1.0 CE C:LYS277 3.9 12.3 1.0 CG C:LYS277 4.1 12.5 1.0 CD2 C:LEU46 4.2 21.1 1.0 CD C:LYS277 4.6 12.4 1.0 CG C:ASN276 4.7 12.5 1.0 OD1 C:ASN276 5.0 11.9 1.0

G.Schwertz, M.C.Witschel, M.Rottmann, U.Leartsakulpanich, P.Chitnumsub, A.Jaruwat, W.Amornwatcharapong, W.Ittarat, A.Schafer, R.A.Aponte, N.Trapp, P.Chaiyen, F.Diederich. Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (Shmt) Featuring A Spirocyclic Scaffold Chemmedchem V. 13 931 2018.
ISSN: ESSN 1860-7187
PubMed: 29655285
DOI: 10.1002/CMDC.201800053