Chlorine in PDB 4hib: Crystal Structure of Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh

All present enzymatic activity of Crystal Structure of Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh:
4.1.1.23;

The structure of Crystal Structure of Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh, PDB code: 4hib was solved by T.K.To, L.P.Kotra, E.F.Pai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.08 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.780, 61.640, 71.370, 90.00, 112.08, 90.00
R / Rfree (%)	19 / 22.3

The binding sites of Chlorine atom in the Crystal Structure of Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh (pdb code 4hib). 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 Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh, PDB code: 4hib:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh


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 Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:55.7 occ:1.00 O A:HOH465 2.7 33.8 1.0 O A:HOH466 2.7 32.4 1.0 O A:VAL208 2.9 29.6 1.0 O A:SER205 3.0 28.2 1.0 CB A:HIS48 3.8 27.6 1.0 CB A:SER205 3.8 29.6 1.0 C A:SER205 3.9 27.9 1.0 CE2 A:PHE223 3.9 27.8 1.0 C A:VAL208 4.0 28.1 1.0 CA A:SER205 4.0 27.9 1.0 CA A:VAL209 4.0 25.8 1.0 CD2 A:PHE223 4.3 24.0 1.0 N A:HIS48 4.4 27.8 1.0 N A:VAL209 4.5 26.7 1.0 CG A:HIS48 4.6 29.3 1.0 O A:ARG46 4.7 32.8 1.0 CA A:HIS48 4.7 26.9 1.0 CD2 A:HIS48 4.7 34.5 1.0 CG1 A:VAL209 4.7 28.9 1.0 C A:VAL209 4.8 25.2 1.0 CB A:VAL209 4.8 26.5 1.0 O A:GLU222 4.9 28.1 1.0 OG A:SER205 4.9 32.9 1.0 CZ A:PHE223 4.9 29.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh


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 Human Orotidine 5'-Monophosphate Decarboxylase Complexed with Cmp-N4-Oh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:66.9 occ:1.00 CE A:LYS163 3.5 32.9 0.7 CA B:GLY240 3.6 26.2 1.0 N B:GLY240 3.9 26.7 1.0 N A:GLY160 3.9 23.8 1.0 CD A:LYS163 4.0 26.9 0.7 CA A:GLY160 4.0 24.3 1.0 OG A:SER159 4.2 30.9 1.0 C B:LEU239 4.2 30.3 1.0 O A:HOH409 4.4 28.8 1.0 CB B:THR185 4.5 31.6 1.0 O B:LEU239 4.6 30.9 1.0 C A:SER159 4.7 24.4 1.0 NZ A:LYS163 4.8 34.1 0.7 O B:THR185 4.9 29.8 1.0 CA B:LEU239 4.9 30.2 1.0

M.K.Purohit, E.Poduch, L.W.Wei, I.E.Crandall, T.To, K.C.Kain, E.F.Pai, L.P.Kotra. Novel Cytidine-Based Orotidine-5'-Monophosphate Decarboxylase Inhibitors with An Unusual Twist. J.Med.Chem. V. 55 9988 2012.
ISSN: ISSN 0022-2623
PubMed: 22991951
DOI: 10.1021/JM301176R