Chlorine in PDB 5yg4: Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS849

All present enzymatic activity of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS849:
2.1.2.1;

The structure of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS849, PDB code: 5yg4 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 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.848, 58.207, 234.497, 90.00, 89.99, 90.00
R / Rfree (%)	21.5 / 27.8

The structure of Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS849 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-GS849 (pdb code 5yg4). 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-GS849, PDB code: 5yg4:
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-GS849


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-GS849 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:23.6 occ:1.00 NZ B:LYS277 2.9 16.7 1.0 NZ A:LYS277 3.1 18.7 1.0 ND2 B:ASN276 3.2 18.4 1.0 ND2 A:ASN276 3.2 19.8 1.0 CE B:LYS277 3.8 16.3 1.0 O B:HOH692 3.9 37.7 1.0 O A:HOH706 3.9 43.0 1.0 CG B:LYS277 4.0 15.5 1.0 CE A:LYS277 4.1 18.7 1.0 CG A:LYS277 4.2 18.2 1.0 CG B:ASN276 4.2 18.1 1.0 CG A:ASN276 4.3 19.7 1.0 CD2 B:LEU46 4.3 22.4 1.0 OD1 B:ASN276 4.4 18.5 1.0 OD1 A:ASN276 4.4 20.9 1.0 CD B:LYS277 4.6 15.8 1.0 CD2 A:LEU46 4.6 22.4 1.0 CD A:LYS277 4.8 18.6 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Vivax Shmt Bound with Plp-Glycine and S-GS849


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-GS849 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:24.0 occ:0.50 ND2 C:ASN276 3.1 15.5 1.0 NZ C:LYS277 3.2 17.1 1.0 CE C:LYS277 3.8 17.0 1.0 O C:HOH692 3.8 28.2 1.0 CG C:LYS277 4.1 16.0 1.0 CG C:ASN276 4.1 16.0 1.0 OD1 C:ASN276 4.4 15.9 1.0 CD2 C:LEU46 4.4 22.6 1.0 CD C:LYS277 4.6 16.8 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