Chlorine in PDB 6mva: Ldha Structure in Complex with Inhibitor 14

All present enzymatic activity of Ldha Structure in Complex with Inhibitor 14:
1.1.1.27;

The structure of Ldha Structure in Complex with Inhibitor 14, PDB code: 6mva was solved by C.E.Eigenbrot, M.Ultsch, B.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.86 / 2.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.541, 81.493, 103.532, 90.00, 98.55, 90.00
R / Rfree (%)	19 / 20.9

The binding sites of Chlorine atom in the Ldha Structure in Complex with Inhibitor 14 (pdb code 6mva). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Ldha Structure in Complex with Inhibitor 14, PDB code: 6mva:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Ldha Structure in Complex with Inhibitor 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ldha Structure in Complex with Inhibitor 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl804 b:49.0 occ:1.00 CL1 A:D4S804 0.0 49.0 1.0 C2 A:D4S804 1.7 46.7 1.0 C3 A:D4S804 2.7 47.6 1.0 C7 A:D4S804 2.8 45.8 1.0 NH2 A:ARG168 3.1 35.1 1.0 S8 A:D4S804 3.2 43.7 1.0 CG A:ASP165 3.3 37.2 1.0 OD2 A:ASP165 3.5 36.6 1.0 OD1 A:ASP165 3.6 37.3 1.0 CA A:ASP165 3.6 28.0 1.0 CB A:ASP165 3.8 28.8 1.0 N A:ASP165 3.9 29.4 1.0 O A:HOH915 3.9 42.4 1.0 CE1 A:HIS192 4.0 37.2 1.0 CG1 A:VAL233 4.0 40.1 1.0 C4 A:D4S804 4.0 48.1 1.0 C6 A:D4S804 4.1 45.2 1.0 CZ A:ARG168 4.3 46.0 1.0 CD A:ARG168 4.4 37.5 1.0 C A:LEU164 4.5 34.1 1.0 O A:VAL233 4.5 42.5 1.0 ND1 A:HIS192 4.5 37.9 1.0 C5 A:D4S804 4.6 46.8 1.0 CG A:LEU164 4.6 32.7 1.0 CB A:ALA237 4.8 36.9 1.0 NE A:ARG168 4.8 38.6 1.0 O A:LEU164 4.9 35.5 1.0 CB A:LEU164 4.9 29.6 1.0 C9 A:D4S804 4.9 43.6 1.0 CD2 A:LEU164 4.9 31.4 1.0 NE2 A:HIS192 5.0 37.4 1.0 C A:ASP165 5.0 30.4 1.0

Chlorine binding site 2 out of 4 in the Ldha Structure in Complex with Inhibitor 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ldha Structure in Complex with Inhibitor 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl803 b:54.6 occ:1.00 CL1 B:D4S803 0.0 54.6 1.0 C2 B:D4S803 1.8 55.1 1.0 C3 B:D4S803 2.7 55.6 1.0 C7 B:D4S803 2.8 55.1 1.0 NH2 B:ARG168 3.1 40.3 1.0 S8 B:D4S803 3.3 56.6 1.0 CG B:ASP165 3.4 43.1 1.0 CA B:ASP165 3.5 27.8 1.0 OD2 B:ASP165 3.6 48.0 1.0 OD1 B:ASP165 3.6 46.4 1.0 CB B:ASP165 3.8 29.7 1.0 CG1 B:VAL233 3.8 42.3 1.0 N B:ASP165 3.8 27.8 1.0 C4 B:D4S803 4.0 57.1 1.0 C6 B:D4S803 4.1 55.1 1.0 CE1 B:HIS192 4.2 40.6 1.0 O B:VAL233 4.2 47.6 1.0 CD B:ARG168 4.2 30.2 1.0 CZ B:ARG168 4.3 49.1 1.0 C B:LEU164 4.4 31.7 1.0 C5 B:D4S803 4.6 56.7 1.0 ND1 B:HIS192 4.7 41.2 1.0 CG B:LEU164 4.7 34.3 1.0 NE B:ARG168 4.7 39.3 1.0 O B:LEU164 4.8 30.9 1.0 CB B:ALA237 4.8 43.2 1.0 C B:VAL233 4.8 47.8 1.0 C B:ASP165 4.9 29.8 1.0 C9 B:D4S803 5.0 59.6 1.0

Chlorine binding site 3 out of 4 in the Ldha Structure in Complex with Inhibitor 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ldha Structure in Complex with Inhibitor 14 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl803 b:45.5 occ:1.00 CL1 C:D4S803 0.0 45.5 1.0 C2 C:D4S803 1.7 43.0 1.0 C3 C:D4S803 2.7 42.1 1.0 C7 C:D4S803 2.7 42.2 1.0 S8 C:D4S803 3.1 42.8 1.0 NH2 C:ARG168 3.2 38.5 1.0 CG C:ASP165 3.3 41.4 1.0 OD2 C:ASP165 3.5 42.8 1.0 OD1 C:ASP165 3.6 44.6 1.0 CA C:ASP165 3.6 29.7 1.0 CB C:ASP165 3.8 30.7 1.0 N C:ASP165 3.9 30.5 1.0 CG1 C:VAL233 4.0 45.7 1.0 CE1 C:HIS192 4.0 37.3 1.0 C4 C:D4S803 4.0 42.7 1.0 C6 C:D4S803 4.0 42.5 1.0 CZ C:ARG168 4.4 47.0 1.0 CD C:ARG168 4.5 37.4 1.0 O C:VAL233 4.5 48.6 1.0 ND1 C:HIS192 4.5 37.7 1.0 C C:LEU164 4.5 33.7 1.0 C5 C:D4S803 4.5 43.3 1.0 CG C:LEU164 4.7 34.5 1.0 C9 C:D4S803 4.8 46.8 1.0 CB C:ALA237 4.8 40.8 1.0 O C:LEU164 4.9 33.3 1.0 NE C:ARG168 4.9 36.6 1.0 NE2 C:HIS192 5.0 37.6 1.0 CB C:LEU164 5.0 30.3 1.0

Chlorine binding site 4 out of 4 in the Ldha Structure in Complex with Inhibitor 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ldha Structure in Complex with Inhibitor 14 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl803 b:44.6 occ:1.00 CL1 D:D4S803 0.0 44.6 1.0 C2 D:D4S803 1.8 43.8 1.0 C3 D:D4S803 2.7 43.0 1.0 C7 D:D4S803 2.8 42.6 1.0 NH2 D:ARG168 3.2 35.4 1.0 S8 D:D4S803 3.2 42.6 1.0 CG D:ASP165 3.4 36.1 1.0 OD2 D:ASP165 3.5 35.6 1.0 CA D:ASP165 3.6 29.0 1.0 OD1 D:ASP165 3.7 36.7 1.0 O D:HOH945 3.8 41.9 1.0 CB D:ASP165 3.8 30.5 1.0 N D:ASP165 3.9 29.5 1.0 CG1 D:VAL233 4.0 36.1 1.0 C4 D:D4S803 4.0 44.4 1.0 CE1 D:HIS192 4.1 35.6 1.0 C6 D:D4S803 4.1 43.5 1.0 CZ D:ARG168 4.4 41.3 1.0 CD D:ARG168 4.4 31.4 1.0 O D:VAL233 4.5 41.9 1.0 C D:LEU164 4.6 33.4 1.0 C5 D:D4S803 4.6 44.6 1.0 ND1 D:HIS192 4.6 36.4 1.0 CG D:LEU164 4.7 32.6 1.0 CB D:ALA237 4.8 38.9 1.0 NE D:ARG168 4.9 27.9 1.0 C9 D:D4S803 4.9 46.3 1.0 O D:LEU164 4.9 32.9 1.0

B.Wei, K.Robarge, S.S.Labadie, J.Chen, L.B.Corson, A.Dipasquale, C.Eigenbrot, M.Ultsch. Structure-Based Optimization of Potent, Cell-Active Hydroxylactam Inhibitors of Lactate Dehydrogenase To Be Published.