Chlorine in PDB 5xmr: Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and GS395

All present enzymatic activity of Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and GS395:
2.1.2.1;

The structure of Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and GS395, PDB code: 5xmr 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 / 2.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.425, 58.537, 234.912, 90.00, 90.08, 90.00
R / Rfree (%)	20.9 / 28.3

The structure of Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and GS395 also contains other interesting chemical elements:

Fluorine

(F)

9 atoms

The binding sites of Chlorine atom in the Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and GS395 (pdb code 5xmr). 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(C346A) Bound with Plp-Glycine and GS395, PDB code: 5xmr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and GS395


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(C346A) Bound with Plp-Glycine and GS395 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:30.7 occ:1.00 ND2 B:ASN276 3.1 18.8 1.0 NZ A:LYS277 3.2 18.4 1.0 ND2 A:ASN276 3.3 17.0 1.0 NZ B:LYS277 3.4 18.7 1.0 CE B:LYS277 4.0 18.8 1.0 CE A:LYS277 4.0 19.0 1.0 CG B:ASN276 4.1 19.2 1.0 CG A:ASN276 4.2 17.8 1.0 CG A:LYS277 4.2 19.5 1.0 CG B:LYS277 4.3 19.6 1.0 OD1 A:ASN276 4.3 17.0 1.0 CD2 A:LEU46 4.3 35.0 1.0 OD1 B:ASN276 4.3 18.9 1.0 CD2 B:LEU46 4.4 33.1 1.0 CD A:LYS277 4.8 19.7 1.0 CD B:LYS277 4.8 19.4 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and GS395


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(C346A) Bound with Plp-Glycine and GS395 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:35.0 occ:0.50 NZ C:LYS277 3.0 19.7 1.0 ND2 C:ASN276 3.4 17.1 1.0 CE C:LYS277 3.7 19.7 1.0 CG C:LYS277 4.1 19.7 1.0 CG C:ASN276 4.2 17.0 1.0 OD1 C:ASN276 4.3 16.0 1.0 CD C:LYS277 4.5 20.1 1.0 CD2 C:LEU46 4.6 29.9 1.0 ND1 C:HIS274 4.9 22.0 1.0

G.Schwertz, M.S.Frei, M.C.Witschel, M.Rottmann, U.Leartsakulpanich, P.Chitnumsub, A.Jaruwat, W.Ittarat, A.Schafer, R.A.Aponte, N.Trapp, K.Mark, P.Chaiyen, F.Diederich. Conformational Aspects in the Design of Inhibitors For Serine Hydroxymethyltransferase (Shmt): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs Chemistry V. 23 14345 2017.
ISSN: ISSN 1521-3765
PubMed: 28967982
DOI: 10.1002/CHEM.201703244