Chlorine in PDB 5yg3: Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS834

All present enzymatic activity of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS834:
2.1.2.1;

The structure of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS834, PDB code: 5yg3 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)	19.81 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.623, 58.727, 236.139, 90.00, 90.32, 90.00
R / Rfree (%)	22.2 / 30

The structure of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS834 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-GS834 (pdb code 5yg3). 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-GS834, PDB code: 5yg3:
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-GS834


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-GS834 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:30.7 occ:1.00 NZ B:LYS277 3.0 21.6 1.0 NZ A:LYS277 3.2 23.8 1.0 ND2 A:ASN276 3.3 22.4 1.0 ND2 B:ASN276 3.5 18.7 1.0 CE B:LYS277 3.8 21.5 1.0 CE A:LYS277 4.0 24.1 1.0 CG B:LYS277 4.1 21.2 1.0 CG A:LYS277 4.2 23.2 1.0 CG A:ASN276 4.3 23.2 1.0 OD1 A:ASN276 4.3 21.8 1.0 CD2 A:LEU46 4.4 30.8 1.0 CG B:ASN276 4.4 19.6 1.0 OD1 B:ASN276 4.5 18.0 1.0 CD2 B:LEU46 4.6 29.3 1.0 CD B:LYS277 4.6 22.2 1.0 CD A:LYS277 4.7 24.2 1.0 ND1 A:HIS274 4.9 24.9 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS834


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-GS834 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:24.9 occ:0.50 NZ C:LYS277 3.0 25.1 1.0 ND2 C:ASN276 3.2 19.7 1.0 CE C:LYS277 3.9 25.4 1.0 CG C:LYS277 4.1 23.6 1.0 CG C:ASN276 4.3 20.5 1.0 CD2 C:LEU46 4.4 33.0 1.0 OD1 C:ASN276 4.6 19.2 1.0 CD C:LYS277 4.7 24.7 1.0 ND1 C:HIS274 5.0 26.9 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