Chlorine in PDB 5yg2: Plasmodium Vivax Shmt Bound with Plp-Glycine and GS705

All present enzymatic activity of Plasmodium Vivax Shmt Bound with Plp-Glycine and GS705:
2.1.2.1;

The structure of Plasmodium Vivax Shmt Bound with Plp-Glycine and GS705, PDB code: 5yg2 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 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.644, 58.682, 234.758, 90.00, 90.01, 90.00
R / Rfree (%)	24.9 / 30.6

The structure of Plasmodium Vivax Shmt Bound with Plp-Glycine and GS705 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 GS705 (pdb code 5yg2). 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 GS705, PDB code: 5yg2:
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 GS705


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 GS705 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:34.9 occ:1.00 NZ B:LYS277 3.1 17.6 1.0 NZ A:LYS277 3.3 17.1 1.0 ND2 A:ASN276 3.4 19.9 1.0 ND2 B:ASN276 3.4 18.9 1.0 CE B:LYS277 3.9 17.7 1.0 CE A:LYS277 3.9 17.2 1.0 CG B:LYS277 4.2 17.3 1.0 CG A:LYS277 4.2 17.8 1.0 CG A:ASN276 4.3 19.2 1.0 CG B:ASN276 4.3 17.9 1.0 OD1 A:ASN276 4.4 19.5 1.0 OD1 B:ASN276 4.4 17.5 1.0 CD2 A:LEU46 4.6 28.2 1.0 CD2 B:LEU46 4.6 28.4 1.0 CD B:LYS277 4.7 17.4 1.0 CD A:LYS277 4.7 17.5 1.0 ND1 A:HIS274 4.9 18.1 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Vivax Shmt Bound with Plp-Glycine and GS705


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 GS705 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:12.9 occ:0.50 ND2 C:ASN276 2.9 17.1 1.0 NZ C:LYS277 3.9 17.7 1.0 CG C:ASN276 3.9 17.7 1.0 OD1 C:ASN276 4.1 16.3 1.0 CE C:LYS277 4.2 17.5 1.0 CG C:LYS277 4.4 17.9 1.0 ND1 C:HIS274 4.6 20.3 1.0 CD C:LYS277 4.9 17.6 1.0 CD2 C:LEU46 4.9 24.3 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