Chlorine in PDB 5xmq: Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and MF011

All present enzymatic activity of Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and MF011:
2.1.2.1;

The structure of Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and MF011, PDB code: 5xmq 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 (°)	101.319, 58.362, 236.453, 90.00, 90.07, 90.00
R / Rfree (%)	21.7 / 27.6

The structure of Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and MF011 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 MF011 (pdb code 5xmq). 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 MF011, PDB code: 5xmq:
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 MF011


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 MF011 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:38.1 occ:1.00 ND2 A:ASN276 3.3 16.8 1.0 ND2 B:ASN276 3.3 16.8 1.0 NZ B:LYS277 3.3 20.3 1.0 NZ A:LYS277 3.4 17.8 1.0 CE A:LYS277 3.9 18.2 1.0 CE B:LYS277 4.1 19.8 1.0 CG A:LYS277 4.1 18.5 1.0 CG B:LYS277 4.2 18.3 1.0 CG B:ASN276 4.3 16.0 1.0 CG A:ASN276 4.3 16.5 1.0 O B:HOH746 4.3 42.4 1.0 CD2 A:LEU46 4.4 23.6 1.0 OD1 B:ASN276 4.4 15.8 1.0 OD1 A:ASN276 4.4 17.1 1.0 CD2 B:LEU46 4.5 22.2 1.0 O A:HOH725 4.6 43.5 1.0 CD A:LYS277 4.7 17.9 1.0 CD B:LYS277 4.8 18.6 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Vivax Shmt(C346A) Bound with Plp-Glycine and MF011


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 MF011 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:39.1 occ:0.50 ND2 C:ASN276 3.2 15.0 1.0 NZ C:LYS277 3.4 19.4 1.0 CE C:LYS277 4.1 18.4 1.0 CG C:LYS277 4.2 17.9 1.0 CG C:ASN276 4.2 15.3 1.0 CD2 C:LEU46 4.3 18.9 1.0 O C:HOH736 4.4 46.3 1.0 OD1 C:ASN276 4.5 15.2 1.0 CD C:LYS277 4.8 17.9 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