Zinc in PDB 4gr9: Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation

All present enzymatic activity of Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation:
1.10.99.2;

The structure of Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation, PDB code: 4gr9 was solved by M.S.Volkova, K.C.Jensen, N.A.Lozinskaya, S.E.Sosonyuk, M.V.Proskurnina, A.D.Mesecar, N.S.Zefirov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.80 / 2.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.609, 83.369, 106.494, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 23.2

The binding sites of Zinc atom in the Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation (pdb code 4gr9). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation, PDB code: 4gr9:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:30.1 occ:1.00 ND1 A:HIS177 2.0 33.9 1.0 O A:CYS222 2.0 33.4 1.0 ND1 A:HIS173 2.1 25.2 1.0 SG A:CYS222 2.2 29.6 1.0 CB A:CYS222 2.7 32.1 1.0 C A:CYS222 2.9 34.9 1.0 CG A:HIS177 2.9 27.6 1.0 CE1 A:HIS177 3.0 30.4 1.0 CG A:HIS173 3.1 24.2 1.0 CE1 A:HIS173 3.1 27.3 1.0 CB A:HIS177 3.2 24.2 1.0 CA A:CYS222 3.4 33.6 1.0 CB A:HIS173 3.4 23.3 1.0 CA A:HIS173 3.7 22.3 1.0 N A:THR223 4.0 36.7 1.0 CD2 A:HIS177 4.1 30.6 1.0 NE2 A:HIS177 4.1 29.0 1.0 NE2 A:HIS173 4.2 25.6 1.0 CD2 A:HIS173 4.2 23.1 1.0 N A:CYS222 4.6 36.7 1.0 O A:HIS173 4.6 25.5 1.0 CA A:THR223 4.6 38.9 1.0 C A:HIS173 4.6 22.6 1.0 N A:HIS173 4.6 21.1 1.0 CA A:HIS177 4.7 23.1 1.0 O A:GLN172 4.8 19.6 1.0 CE1 A:HIS227 5.0 29.7 1.0 CE1 A:TYR132 5.0 25.6 1.0

Zinc binding site 2 out of 2 in the Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Synthesis of Novel MT3 Receptor Ligands Via Unusual Knoevenagel Condensation within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:26.2 occ:1.00 ND1 B:HIS173 2.0 22.5 1.0 O B:CYS222 2.1 27.3 1.0 ND1 B:HIS177 2.2 25.6 1.0 SG B:CYS222 2.2 24.3 1.0 CB B:CYS222 2.8 25.0 1.0 C B:CYS222 2.8 28.0 1.0 CG B:HIS173 3.0 18.5 1.0 CE1 B:HIS173 3.0 22.4 1.0 CG B:HIS177 3.1 22.9 1.0 CE1 B:HIS177 3.2 27.2 1.0 CB B:HIS173 3.3 19.8 1.0 CB B:HIS177 3.3 19.6 1.0 CA B:CYS222 3.4 26.5 1.0 CA B:HIS173 3.6 19.2 1.0 N B:THR223 3.9 28.2 1.0 CD2 B:HIS173 4.1 21.1 1.0 NE2 B:HIS173 4.1 22.2 1.0 CD2 B:HIS177 4.3 24.9 1.0 NE2 B:HIS177 4.3 25.0 1.0 CA B:THR223 4.5 28.8 1.0 N B:HIS173 4.6 18.7 1.0 C B:HIS173 4.6 18.8 1.0 N B:CYS222 4.6 27.9 1.0 O B:HIS173 4.6 18.5 1.0 O B:GLN172 4.8 18.3 1.0 CA B:HIS177 4.9 18.6 1.0 CE1 B:HIS227 4.9 19.8 1.0 CZ3 B:TRP169 5.0 25.2 1.0 C B:GLN172 5.0 17.9 1.0

M.S.Volkova, K.C.Jensen, N.A.Lozinskaya, S.E.Sosonyuk, M.V.Proskurnina, A.D.Mesecar, N.S.Zefirov. Synthesis of Novel МТ3 Receptor Ligands Via An Unusual Knoevenagel Condensation. Bioorg.Med.Chem.Lett. V. 22 7578 2012.
ISSN: ISSN 0960-894X
PubMed: 23131339
DOI: 10.1016/J.BMCL.2012.10.005