Bromine in PDB 1rsi: Dhna Complex with 2-Amino-5-Bromo-3-Hydroxy-6-Phenylpyrimidine

All present enzymatic activity of Dhna Complex with 2-Amino-5-Bromo-3-Hydroxy-6-Phenylpyrimidine:
4.1.2.25;

The structure of Dhna Complex with 2-Amino-5-Bromo-3-Hydroxy-6-Phenylpyrimidine, PDB code: 1rsi was solved by W.J.Sanders, V.L.Nienaber, C.G.Lerner, J.O.Mccall, S.M.Merrick, S.J.Swanson, J.E.Harlan, V.S.Stoll, G.F.Stamper, S.F.Betz, K.R.Condroski, R.P.Meadows, J.M.Severin, K.A.Walter, P.Magdalinos, C.G.Jakob, R.Wagner, B.A.Beutel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.15 / 2.20
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	60.947, 60.947, 123.689, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the Dhna Complex with 2-Amino-5-Bromo-3-Hydroxy-6-Phenylpyrimidine (pdb code 1rsi). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Dhna Complex with 2-Amino-5-Bromo-3-Hydroxy-6-Phenylpyrimidine, PDB code: 1rsi:

Bromine binding site 1 out of 1 in the Dhna Complex with 2-Amino-5-Bromo-3-Hydroxy-6-Phenylpyrimidine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Dhna Complex with 2-Amino-5-Bromo-3-Hydroxy-6-Phenylpyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:26.0 occ:1.00 BR6 A:9771001 0.0 26.0 1.0 C5 A:9771001 1.9 25.0 1.0 C4 A:9771001 2.9 24.0 1.0 C7 A:9771001 3.0 27.0 1.0 NZ A:LYS100 3.2 32.9 1.0 C10 A:9771001 3.2 20.0 1.0 O8 A:9771001 3.2 28.0 1.0 C11 A:9771001 3.5 21.0 1.0 N A:ALA18 3.5 29.4 1.0 O A:ASN71 3.7 27.8 1.0 CB A:ALA18 3.9 27.9 1.0 CA A:GLY17 4.0 26.2 1.0 C15 A:9771001 4.1 25.0 1.0 C A:GLY17 4.2 27.8 1.0 N3 A:9771001 4.2 23.0 1.0 N9 A:9771001 4.3 29.0 1.0 CA A:ALA18 4.4 30.5 1.0 OE1 A:GLU22 4.4 28.2 1.0 CE A:LYS100 4.4 33.3 1.0 C12 A:9771001 4.4 22.0 1.0 OE2 A:GLU22 4.5 27.8 1.0 CD2 A:LEU72 4.6 22.8 1.0 C A:ASN71 4.6 29.6 1.0 C2 A:9771001 4.8 22.0 1.0 CD A:GLU22 4.9 26.6 1.0 C14 A:9771001 4.9 24.0 1.0 CA A:LEU72 4.9 25.4 1.0

W.J.Sanders, V.L.Nienaber, C.G.Lerner, J.O.Mccall, S.M.Merrick, S.J.Swanson, J.E.Harlan, V.S.Stoll, G.F.Stamper, S.F.Betz, K.R.Condroski, R.P.Meadows, J.M.Severin, K.A.Walter, P.Magdalinos, C.G.Jakob, R.Wagner, B.A.Beutel. Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using Crystalead High-Throughput X-Ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem. V. 47 1709 2004.
ISSN: ISSN 0022-2623
PubMed: 15027862
DOI: 10.1021/JM030497Y