Bromine in PDB 2qcg: Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump

All present enzymatic activity of Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump:
4.1.1.23;

The structure of Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump, PDB code: 2qcg was solved by J.Wittmann, M.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.184, 61.699, 69.169, 90.00, 113.06, 90.00
R / Rfree (%)	16.7 / 20.2

The binding sites of Bromine atom in the Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump (pdb code 2qcg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump, PDB code: 2qcg:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:39.4 occ:1.00 BR A:5BU1 0.0 39.4 1.0 C5 A:5BU1 2.0 29.0 1.0 C6 A:5BU1 2.8 27.3 1.0 C4 A:5BU1 3.1 27.7 1.0 O4 A:5BU1 3.4 25.0 1.0 CD1 A:ILE368 3.9 11.2 1.0 CE A:MET371 3.9 14.1 1.0 CG2 A:ILE401 4.0 14.0 1.0 N1 A:5BU1 4.1 24.9 1.0 CG1 A:ILE368 4.1 12.6 1.0 CG2 A:ILE368 4.2 13.0 1.0 CD A:LYS314 4.2 21.5 1.0 ND2 A:ASN341 4.2 13.3 1.0 N3 A:5BU1 4.3 26.6 1.0 CE A:LYS314 4.4 23.0 1.0 OD1 A:ASP312 4.6 14.0 1.0 OD1 B:ASP317 4.6 21.4 1.0 C2 A:5BU1 4.7 26.4 1.0 CG A:MET371 4.8 14.9 1.0 CB A:ILE368 4.8 11.8 1.0 CG A:LYS314 4.8 19.6 1.0 OD2 A:ASP312 4.9 15.6 1.0 CB A:ILE401 4.9 16.3 1.0 CE1 A:HIS343 4.9 13.6 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Orotidine-5'-Monophosphate Decarboxylase Domain of Human Ump Synthase Bound to 5-Bromo-Ump within 5.0Å range: probe atom residue distance (Å) B Occ B:Br2 b:44.5 occ:1.00 BR B:5BU2 0.0 44.5 1.0 C5 B:5BU2 2.0 31.1 1.0 NZ B:LYS314 2.4 25.6 1.0 C6 B:5BU2 2.9 28.9 1.0 C4 B:5BU2 3.1 29.1 1.0 O B:HOH486 3.1 12.7 1.0 O4 B:5BU2 3.4 23.6 1.0 CG2 B:ILE401 3.4 20.6 1.0 CE B:LYS314 3.5 22.6 1.0 CD1 B:ILE368 3.6 18.0 1.0 CG1 B:ILE368 3.9 17.7 1.0 CG2 B:ILE368 4.0 17.3 1.0 CE B:MET371 4.2 14.6 1.0 N1 B:5BU2 4.2 25.6 1.0 ND2 B:ASN341 4.3 17.7 1.0 CB B:ILE401 4.3 20.6 1.0 N3 B:5BU2 4.3 27.4 1.0 CD B:LYS314 4.4 18.6 1.0 CB B:ILE368 4.6 17.0 1.0 CG1 B:ILE401 4.6 21.5 1.0 CG B:LYS314 4.8 16.4 1.0 OD1 B:ASP312 4.8 15.9 1.0 C2 B:5BU2 4.8 26.6 1.0 CG B:MET371 4.8 15.2 1.0 OD1 A:ASP317 4.9 23.1 1.0 O B:GLU370 4.9 17.0 1.0 CG B:PRO417 5.0 16.5 1.0 O B:HOH524 5.0 27.7 1.0

J.G.Wittmann, D.Heinrich, K.Gasow, A.Frey, U.Diederichsen, M.G.Rudolph. Structures of the Human Orotidine-5'-Monophosphate Decarboxylase Support A Covalent Mechanism and Provide A Framework For Drug Design. Structure V. 16 82 2008.
ISSN: ISSN 0969-2126
PubMed: 18184586
DOI: 10.1016/J.STR.2007.10.020