Chlorine in PDB 4tmr: Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 99S: Methyl 5-{3-[(4S)-6-Amino-5- Cyano-3-Methyl-4-(Propan-2-Yl)-2,4-Dihydropyrano[2,3-C]Pyrazol-4-Yl]- 5-Cyanophenyl}Thiophene-2-Carboxylate .

The structure of Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 99S: Methyl 5-{3-[(4S)-6-Amino-5- Cyano-3-Methyl-4-(Propan-2-Yl)-2,4-Dihydropyrano[2,3-C]Pyrazol-4-Yl]- 5-Cyanophenyl}Thiophene-2-Carboxylate ., PDB code: 4tmr 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 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.813, 58.260, 234.960, 90.00, 90.01, 90.00
R / Rfree (%)	21 / 27.8

The binding sites of Chlorine atom in the Crystal Structure of Ternary Complex of Plasmodium Vivax Shmt with Glycine and A Novel Pyrazolopyran 99S: Methyl 5-{3-[(4S)-6-Amino-5- Cyano-3-Methyl-4-(Propan-2-Yl)-2,4-Dihydropyrano[2,3-C]Pyrazol-4-Yl]- 5-Cyanophenyl}Thiophene-2-Carboxylate . (pdb code 4tmr). 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 99S: Methyl 5-{3-[(4S)-6-Amino-5- Cyano-3-Methyl-4-(Propan-2-Yl)-2,4-Dihydropyrano[2,3-C]Pyrazol-4-Yl]- 5-Cyanophenyl}Thiophene-2-Carboxylate ., PDB code: 4tmr:
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 99S: Methyl 5-{3-[(4S)-6-Amino-5- Cyano-3-Methyl-4-(Propan-2-Yl)-2,4-Dihydropyrano[2,3-C]Pyrazol-4-Yl]- 5-Cyanophenyl}Thiophene-2-Carboxylate .


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 99S: Methyl 5-{3-[(4S)-6-Amino-5- Cyano-3-Methyl-4-(Propan-2-Yl)-2,4-Dihydropyrano[2,3-C]Pyrazol-4-Yl]- 5-Cyanophenyl}Thiophene-2-Carboxylate . within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:33.2 occ:1.00 NZ B:LYS277 3.1 24.1 1.0 NZ A:LYS277 3.1 27.9 1.0 ND2 B:ASN276 3.5 24.6 1.0 ND2 A:ASN276 3.5 25.3 1.0 CE A:LYS277 3.8 26.9 1.0 CE B:LYS277 3.9 24.3 1.0 CG A:LYS277 4.1 26.9 1.0 CD2 A:LEU46 4.1 27.4 1.0 CG B:LYS277 4.2 25.4 1.0 OD1 B:ASN276 4.2 24.8 1.0 CG B:ASN276 4.3 24.8 1.0 CG A:ASN276 4.4 26.9 1.0 CD2 B:LEU46 4.4 31.2 1.0 OD1 A:ASN276 4.4 28.8 1.0 CD A:LYS277 4.6 27.7 1.0 CD B:LYS277 4.7 25.4 1.0 ND1 B:HIS274 4.8 23.8 1.0 ND1 A:HIS274 4.9 28.7 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 99S: Methyl 5-{3-[(4S)-6-Amino-5- Cyano-3-Methyl-4-(Propan-2-Yl)-2,4-Dihydropyrano[2,3-C]Pyrazol-4-Yl]- 5-Cyanophenyl}Thiophene-2-Carboxylate .


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 99S: Methyl 5-{3-[(4S)-6-Amino-5- Cyano-3-Methyl-4-(Propan-2-Yl)-2,4-Dihydropyrano[2,3-C]Pyrazol-4-Yl]- 5-Cyanophenyl}Thiophene-2-Carboxylate . within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:33.8 occ:0.50 NZ C:LYS277 3.2 21.0 1.0 ND2 C:ASN276 3.4 23.9 1.0 CG C:LYS277 4.2 23.0 1.0 CE C:LYS277 4.2 21.7 1.0 CG C:ASN276 4.2 24.6 1.0 OD1 C:ASN276 4.3 24.5 1.0 CD2 C:LEU46 4.5 26.5 1.0 CD C:LYS277 4.8 22.7 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