Chlorine in PDB 4aj2: Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole

All present enzymatic activity of Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole:
1.1.1.27;

The structure of Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole, PDB code: 4aj2 was solved by J.A.Tucker, C.Brassington, G.Hassall, M.Vogtherr, R.Ward, J.Tart, G.Davies, M.Frazer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.21 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.000, 81.730, 128.780, 90.00, 96.02, 90.00
R / Rfree (%)	15.8 / 19.4

The binding sites of Chlorine atom in the Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole (pdb code 4aj2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole, PDB code: 4aj2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1333 b:36.0 occ:1.00 CL1 A:52C1333 0.0 36.0 1.0 C4 A:52C1333 1.7 34.9 1.0 C3 A:52C1333 2.7 34.9 1.0 C5 A:52C1333 2.7 33.4 1.0 N8 A:52C1333 3.0 32.8 1.0 OH A:TYR82 3.1 28.4 1.0 C7 A:52C1333 3.1 33.7 1.0 CG1 A:VAL52 3.8 27.4 1.0 CG1 A:VAL25 3.8 19.2 1.0 CA A:ASP51 3.9 22.1 1.0 CG1 A:VAL50 4.0 22.4 1.0 C2 A:52C1333 4.0 34.6 1.0 CZ A:TYR82 4.0 26.8 1.0 C6 A:52C1333 4.0 34.0 1.0 C A:ASP51 4.2 22.8 1.0 N9 A:52C1333 4.3 33.5 1.0 CE1 A:TYR82 4.3 26.4 1.0 N A:VAL52 4.3 23.4 1.0 N11 A:52C1333 4.4 32.1 1.0 N A:ASP51 4.4 21.9 1.0 CG1 A:ILE119 4.4 22.1 1.0 O A:VAL50 4.4 21.4 1.0 C1 A:52C1333 4.5 35.1 1.0 C A:VAL50 4.5 21.4 1.0 OD1 A:ASP51 4.6 23.3 1.0 CD1 A:ILE119 4.7 22.5 1.0 O A:ASP51 4.8 22.7 1.0 N10 A:52C1333 4.9 32.3 1.0 CB A:VAL50 4.9 22.2 1.0 CB A:VAL52 5.0 26.0 1.0

Chlorine binding site 2 out of 4 in the Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1333 b:41.1 occ:1.00 CL1 B:52C1333 0.0 41.1 1.0 C4 B:52C1333 1.7 36.3 1.0 C3 B:52C1333 2.7 35.3 1.0 C5 B:52C1333 2.7 36.6 1.0 OH B:TYR82 3.0 27.1 1.0 N8 B:52C1333 3.0 38.0 1.0 C7 B:52C1333 3.1 37.2 1.0 O B:HOH2057 3.5 36.9 1.0 CG1 B:VAL52 3.9 26.1 1.0 CG1 B:VAL50 3.9 18.9 1.0 CG1 B:VAL25 3.9 19.7 1.0 CA B:ASP51 3.9 20.6 1.0 CZ B:TYR82 4.0 26.2 1.0 C2 B:52C1333 4.0 34.5 1.0 C6 B:52C1333 4.0 35.5 1.0 C B:ASP51 4.2 21.5 1.0 CG1 B:ILE119 4.3 21.9 1.0 N9 B:52C1333 4.3 37.4 1.0 N11 B:52C1333 4.3 38.5 1.0 N B:VAL52 4.4 22.0 1.0 N B:ASP51 4.4 19.6 1.0 CE1 B:TYR82 4.4 25.8 1.0 C1 B:52C1333 4.5 34.9 1.0 O B:VAL50 4.6 18.6 1.0 C B:VAL50 4.6 19.0 1.0 CD1 B:ILE119 4.6 22.2 1.0 OD1 B:ASP51 4.6 23.7 1.0 O B:ASP51 4.8 21.4 1.0 CB B:VAL50 4.9 18.6 1.0 N10 B:52C1333 4.9 38.0 1.0 CE2 B:TYR82 5.0 26.4 1.0 CB B:VAL52 5.0 23.2 1.0

Chlorine binding site 3 out of 4 in the Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1333 b:52.9 occ:1.00 CL1 C:52C1333 0.0 52.9 1.0 C4 C:52C1333 1.7 51.9 1.0 C3 C:52C1333 2.7 51.3 1.0 C5 C:52C1333 2.7 50.9 1.0 OH C:TYR82 2.9 32.1 1.0 N8 C:52C1333 3.1 51.2 1.0 C7 C:52C1333 3.1 52.7 1.0 O C:HOH2048 3.5 38.2 1.0 CG1 C:VAL50 3.7 22.7 1.0 CG1 C:VAL25 3.8 19.4 1.0 CZ C:TYR82 3.8 29.9 1.0 C2 C:52C1333 4.0 51.0 1.0 CA C:ASP51 4.0 25.2 1.0 C6 C:52C1333 4.0 50.7 1.0 CE1 C:TYR82 4.0 30.2 1.0 CG1 C:VAL52 4.2 29.3 1.0 CG1 C:ILE119 4.3 24.8 1.0 N9 C:52C1333 4.3 51.9 1.0 C C:ASP51 4.3 26.5 1.0 N11 C:52C1333 4.3 53.8 1.0 N C:ASP51 4.3 23.1 1.0 O C:VAL50 4.4 22.3 1.0 C C:VAL50 4.4 22.7 1.0 CD1 C:ILE119 4.5 24.9 1.0 C1 C:52C1333 4.5 51.1 1.0 N C:VAL52 4.5 27.6 1.0 CB C:VAL50 4.8 22.1 1.0 O C:ASP51 4.8 26.9 1.0 N10 C:52C1333 4.9 51.7 1.0 CE2 C:TYR82 4.9 29.6 1.0 OD1 C:ASP51 5.0 28.7 1.0

Chlorine binding site 4 out of 4 in the Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Rat Ldha in Complex with 5-(2-Chlorophenyl)-1H-Tetrazole within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1332 b:41.0 occ:1.00 CL1 D:52C1332 0.0 41.0 1.0 C4 D:52C1332 1.7 40.9 1.0 C3 D:52C1332 2.7 38.9 1.0 C5 D:52C1332 2.7 40.0 1.0 N8 D:52C1332 3.0 40.2 1.0 OH D:TYR82 3.1 28.6 1.0 C7 D:52C1332 3.1 40.6 1.0 CG1 D:VAL25 3.8 22.2 1.0 CA D:ASP51 4.0 27.5 1.0 C2 D:52C1332 4.0 39.1 1.0 CG1 D:VAL52 4.0 31.7 1.0 C6 D:52C1332 4.0 39.0 1.0 CG1 D:VAL50 4.0 24.2 1.0 CZ D:TYR82 4.1 28.7 1.0 N9 D:52C1332 4.2 41.9 1.0 C D:ASP51 4.3 28.5 1.0 CG1 D:ILE119 4.3 26.2 1.0 N11 D:52C1332 4.3 42.0 1.0 N D:VAL52 4.3 29.8 1.0 O D:VAL50 4.4 23.7 1.0 CE1 D:TYR82 4.4 29.1 1.0 N D:ASP51 4.4 25.9 1.0 C1 D:52C1332 4.5 39.9 1.0 C D:VAL50 4.5 24.4 1.0 CD1 D:ILE119 4.6 26.7 1.0 OD1 D:ASP51 4.6 28.7 1.0 N10 D:52C1332 4.8 42.6 1.0 O D:ASP51 4.9 28.0 1.0

R.Ward, C.Brassington, A.L.Breeze, A.Caputo, S.Critchlow, G.Davies, L.Goodwin, G.Hassall, R.Greenwood, G.Holdgate, M.Mrosek, R.A.Norman, S.Pearson, J.Tart, J.A.Tucker, M.Vogtherr, D.Whittaker, J.Wingfield, J.Winter, K.Hudson. The Design and Synthesis of Novel Lactate Dehydrogenase A Inhibitors By Fragment-Based Lead Generation J.Med.Chem. V. 55 3285 2012.
ISSN: ISSN 0022-2623
PubMed: 22417091
DOI: 10.1021/JM201734R