Bromine in PDB 1ro9: Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp

All present enzymatic activity of Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp:
3.1.4.17;

The structure of Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp, PDB code: 1ro9 was solved by R.X.Xu, W.J.Rocque, M.H.Lambert, D.E.Vanderwall, R.T.Nolte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.13
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	104.332, 159.211, 108.651, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 23.4

The structure of Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Bromine atom in the Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp (pdb code 1ro9). 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 Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp, PDB code: 1ro9:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp within 5.0Å range: probe atom residue distance (Å) B Occ A:Br531 b:86.0 occ:1.00 BR8 A:8BR531 0.0 86.0 1.0 C8 A:8BR531 1.9 82.8 1.0 N7 A:8BR531 2.8 82.9 1.0 N9 A:8BR531 2.9 81.8 1.0 C1' A:8BR531 3.4 80.0 1.0 SD A:MET431 4.0 69.3 1.0 CE2 A:PHE414 4.0 37.0 1.0 C5 A:8BR531 4.0 82.6 1.0 C4 A:8BR531 4.1 82.3 1.0 C2' A:8BR531 4.2 79.3 1.0 CG A:PHE446 4.3 39.8 1.0 CD1 A:PHE446 4.3 39.9 1.0 NE2 A:GLN443 4.4 37.2 1.0 CB A:PHE446 4.4 39.1 1.0 O2' A:8BR531 4.6 79.8 1.0 CZ A:PHE414 4.6 37.7 1.0 O4' A:8BR531 4.7 78.8 1.0 CD2 A:PHE446 4.8 40.1 1.0 CE1 A:PHE446 4.8 40.2 1.0 CB A:SER442 4.9 41.3 1.0 O A:SER442 5.0 39.0 1.0 CE A:MET431 5.0 68.1 1.0

Bromine binding site 2 out of 2 in the Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B2B Complexed with 8-Br-Amp within 5.0Å range: probe atom residue distance (Å) B Occ B:Br531 b:98.3 occ:1.00 BR8 B:8BR531 0.0 98.3 1.0 C8 B:8BR531 1.9 94.4 1.0 N7 B:8BR531 2.8 94.2 1.0 N9 B:8BR531 2.9 93.6 1.0 C1' B:8BR531 3.4 92.2 1.0 CE2 B:PHE414 3.8 45.0 1.0 CZ B:PHE414 3.8 45.9 1.0 C5 B:8BR531 4.0 93.5 1.0 C4 B:8BR531 4.0 93.4 1.0 C2' B:8BR531 4.1 91.7 1.0 CG B:PHE446 4.1 38.9 1.0 CD1 B:PHE446 4.1 39.3 1.0 O2' B:8BR531 4.1 91.7 1.0 CB B:PHE446 4.2 37.6 1.0 SD B:MET431 4.4 75.3 1.0 NE2 B:GLN443 4.5 41.1 1.0 CB B:SER442 4.6 43.6 1.0 CD2 B:PHE446 4.6 39.3 1.0 CE1 B:PHE446 4.7 39.9 1.0 O4' B:8BR531 4.7 91.3 1.0 O B:SER442 4.7 41.5 1.0 CG2 B:ILE410 4.9 39.3 1.0

R.X.Xu, W.J.Rocque, M.H.Lambert, D.E.Vanderwall, M.A.Luther, R.T.Nolte. Crystal Structures of the Catalytic Domain of Phosphodiesterase 4B Complexed with Amp, 8-Br-Amp, and Rolipram. J.Mol.Biol. V. 337 355 2004.
ISSN: ISSN 0022-2836
PubMed: 15003452
DOI: 10.1016/J.JMB.2004.01.040