Chlorine in PDB 4tn4: Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile

The structure of Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile, PDB code: 4tn4 was solved by P.Chitnumsub, A.Jaruwat, U.Leartsakulpanich, M.C.Witschel, 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 (°)	100.412, 57.989, 236.955, 90.00, 89.99, 90.00
R / Rfree (%)	21.7 / 28.6

The structure of Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile (pdb code 4tn4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile, PDB code: 4tn4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:33.2 occ:1.00 NZ A:LYS277 3.1 19.4 1.0 NZ B:LYS277 3.3 17.6 1.0 ND2 A:ASN276 3.5 15.8 1.0 ND2 B:ASN276 3.7 18.1 1.0 CE B:LYS277 3.8 17.3 1.0 CE A:LYS277 3.8 17.6 1.0 CG A:LYS277 4.1 19.1 1.0 CG B:LYS277 4.2 19.7 1.0 CD2 A:LEU46 4.2 23.1 1.0 CD2 B:LEU46 4.4 21.7 1.0 CG A:ASN276 4.4 16.5 1.0 CG B:ASN276 4.5 18.8 1.0 OD1 B:ASN276 4.5 18.4 1.0 OD1 A:ASN276 4.6 16.4 1.0 CD A:LYS277 4.6 18.5 1.0 CD B:LYS277 4.6 18.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 33G: (4S)-6-Amino-4-(5-Cyano-3'- Fluorobiphenyl-3-Yl)-4-Cyclobutyl-3-Methyl-2,4-Dihydropyrano[2,3- C]Pyrazole-5-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl504 b:33.6 occ:0.50 NZ C:LYS277 3.0 17.2 1.0 ND2 C:ASN276 3.6 16.1 1.0 CE C:LYS277 3.7 17.2 1.0 CG C:LYS277 3.9 18.6 1.0 CD2 C:LEU46 4.2 21.3 1.0 CD C:LYS277 4.5 17.7 1.0 CG C:ASN276 4.5 16.0 1.0 OD1 C:ASN276 4.6 15.2 1.0

M.C.Witschel, M.Rottmann, A.Schwab, U.Leartsakulpanich, P.Chitnumsub, M.Seet, S.Tonazzi, G.Schwertz, F.Stelzer, T.Mietzner, C.Mcnamara, F.Thater, C.Freymond, A.Jaruwat, C.Pinthong, P.Riangrungroj, M.Oufir, M.Hamburger, P.Maser, L.M.Sanz-Alonso, S.Charman, S.Wittlin, Y.Yuthavong, P.Chaiyen, F.Diederich. Inhibitors of Plasmodial Serine Hydroxymethyltransferase (Shmt): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities J.Med.Chem..
ISSN: ISSN 0022-2623
DOI: 10.1021/JM501987H