Chlorine in PDB 4m49: Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18

All present enzymatic activity of Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18:
1.1.1.27;

The structure of Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18, PDB code: 4m49 was solved by C.Eigenbrot, M.Ultsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.74 / 2.05
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	168.379, 81.821, 120.665, 90.00, 117.65, 90.00
R / Rfree (%)	17.1 / 22.4

The binding sites of Chlorine atom in the Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18 (pdb code 4m49). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18, PDB code: 4m49:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:63.4 occ:0.63 CL1 A:22Y803 0.0 63.4 0.6 C22 A:22Y803 1.7 54.2 0.6 C21 A:22Y803 2.7 54.6 0.6 C17 A:22Y803 2.7 54.8 0.6 N16 A:22Y803 3.0 48.8 0.6 CD1 A:ILE241 3.1 53.8 1.0 C15 A:22Y803 3.1 49.4 0.6 C9 A:22Y803 3.1 57.1 0.6 C8 A:22Y803 3.2 54.6 0.6 C4 A:22Y803 3.5 55.4 0.6 C7 A:22Y803 3.5 53.8 0.6 C5 A:22Y803 3.8 54.6 0.6 C6 A:22Y803 3.8 56.4 0.6 C20 A:22Y803 4.0 55.3 0.6 C18 A:22Y803 4.0 55.5 0.6 H4 A:22Y803 4.1 65.1 0.6 C11 A:22Y803 4.1 47.9 0.6 CG1 A:ILE241 4.3 54.4 1.0 C2 A:22Y803 4.3 54.3 0.6 C14 A:22Y803 4.3 47.5 0.6 C19 A:22Y803 4.5 57.6 0.6 N10 A:22Y803 4.7 50.6 0.6 CG2 A:ILE241 4.8 62.9 1.0

Chlorine binding site 2 out of 3 in the Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl803 b:66.5 occ:0.76 CL1 C:22Y803 0.0 66.5 0.8 C22 C:22Y803 1.7 55.6 0.8 C21 C:22Y803 2.7 55.5 0.8 C17 C:22Y803 2.7 53.6 0.8 N16 C:22Y803 2.9 55.7 0.8 C15 C:22Y803 3.1 53.5 0.8 C5 C:22Y803 3.1 67.6 0.8 C6 C:22Y803 3.4 66.9 0.8 CD1 C:ILE241 3.4 60.1 1.0 C4 C:22Y803 3.6 66.6 0.8 H4 C:22Y803 3.8 75.0 0.8 C20 C:22Y803 4.0 59.5 0.8 C11 C:22Y803 4.0 56.1 0.8 C18 C:22Y803 4.0 57.5 0.8 C7 C:22Y803 4.1 67.5 0.8 C2 C:22Y803 4.2 62.5 0.8 C9 C:22Y803 4.2 67.3 0.8 C14 C:22Y803 4.3 54.4 0.8 C8 C:22Y803 4.4 68.7 0.8 C19 C:22Y803 4.5 59.9 0.8 N10 C:22Y803 4.6 58.9 0.8 CG1 C:ILE241 4.9 58.3 1.0

Chlorine binding site 3 out of 3 in the Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Lactate Dehydrogenase A in Complex with A Substituted Pyrazine Inhibitor Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl802 b:51.4 occ:0.73 CL1 D:22Y802 0.0 51.4 0.7 C22 D:22Y802 1.7 45.0 0.7 C21 D:22Y802 2.7 48.4 0.7 C17 D:22Y802 2.8 38.2 0.7 N16 D:22Y802 3.1 36.1 0.7 CD1 D:ILE241 3.1 59.0 1.0 C15 D:22Y802 3.2 35.7 0.7 C9 D:22Y802 3.2 48.5 0.7 C8 D:22Y802 3.4 48.3 0.7 O D:HOH1034 3.5 57.0 1.0 C4 D:22Y802 3.6 48.5 0.7 C7 D:22Y802 3.9 44.0 0.7 C20 D:22Y802 4.0 51.2 0.7 C18 D:22Y802 4.1 39.6 0.7 C5 D:22Y802 4.1 44.2 0.7 C11 D:22Y802 4.2 39.6 0.7 C6 D:22Y802 4.2 44.1 0.7 C2 D:22Y802 4.3 45.0 0.7 C14 D:22Y802 4.4 38.7 0.7 C19 D:22Y802 4.5 46.9 0.7 CG1 D:ILE241 4.6 53.6 1.0 N10 D:22Y802 4.7 41.0 0.7

B.P.Fauber, P.S.Dragovich, J.Chen, L.B.Corson, C.Z.Ding, C.Eigenbrot, A.M.Giannetti, T.Hunsaker, S.Labadie, Y.Liu, Y.Liu, S.Malek, D.Peterson, K.Pitts, S.Sideris, M.Ultsch, E.Vanderporten, J.Wang, B.Wei, I.Yen, Q.Yue. Identification of 2-Amino-5-Aryl-Pyrazines As Inhibitors of Human Lactate Dehydrogenase. Bioorg.Med.Chem.Lett. V. 23 5533 2013.
ISSN: ISSN 0960-894X
PubMed: 24012183
DOI: 10.1016/J.BMCL.2013.08.060