Manganese in PDB 1ro6: Crystal Structure of PDE4B2B Complexed with Rolipram (R & S)

All present enzymatic activity of Crystal Structure of PDE4B2B Complexed with Rolipram (R & S):
3.1.4.17;

The structure of Crystal Structure of PDE4B2B Complexed with Rolipram (R & S), PDB code: 1ro6 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 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	103.148, 160.891, 108.780, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 24.5

The structure of Crystal Structure of PDE4B2B Complexed with Rolipram (R & S) also contains other interesting chemical elements:

Arsenic	(As)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Manganese atom in the Crystal Structure of PDE4B2B Complexed with Rolipram (R & S) (pdb code 1ro6). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of PDE4B2B Complexed with Rolipram (R & S), PDB code: 1ro6:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of PDE4B2B Complexed with Rolipram (R & S)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of PDE4B2B Complexed with Rolipram (R & S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn530 b:79.3 occ:1.00 O A:HOH650 2.5 31.2 1.0 OD1 A:ASP275 2.5 21.7 1.0 O A:HOH618 2.6 22.1 1.0 O A:HOH788 2.6 32.9 1.0 O A:HOH615 3.0 29.9 1.0 O A:HOH685 3.3 27.1 1.0 CG A:ASP275 3.4 21.2 1.0 OD2 A:ASP275 3.5 22.5 1.0 O1 A:ROL601 3.5 34.4 0.5 NE2 A:HIS234 3.9 21.1 1.0 CD2 A:HIS234 4.0 19.5 1.0 ZN A:ZN529 4.0 24.9 1.0 CD2 A:HIS278 4.3 17.8 1.0 NE2 A:HIS278 4.4 18.1 1.0 C1 A:ROL601 4.4 35.3 0.5 OE2 A:GLU304 4.5 23.1 1.0 NE2 A:HIS307 4.6 16.5 1.0 O A:HOH768 4.6 39.0 1.0 CD2 A:HIS274 4.7 19.6 1.0 O A:THR345 4.8 28.4 1.0 OD2 A:ASP392 4.8 27.2 1.0 CB A:ASP275 4.8 20.4 1.0 O A:HIS274 4.8 19.3 1.0 H1 A:ROL601 4.9 35.8 0.5 CE1 A:HIS234 4.9 20.6 1.0 OG1 A:THR345 4.9 28.1 1.0 NE2 A:HIS274 5.0 19.5 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of PDE4B2B Complexed with Rolipram (R & S)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of PDE4B2B Complexed with Rolipram (R & S) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn530 b:79.1 occ:1.00 O B:HOH706 2.6 32.0 1.0 O B:HOH695 2.6 33.2 1.0 OD1 B:ASP275 2.9 28.6 1.0 OG1 B:THR345 2.9 31.1 1.0 O B:HOH620 3.0 26.0 1.0 O B:HIS274 3.1 24.8 1.0 O B:HOH715 3.5 31.2 1.0 CD2 B:HIS307 3.6 21.1 1.0 CB B:THR345 3.8 30.3 1.0 CD2 B:HIS274 3.8 25.8 1.0 CG B:ASP275 3.9 28.1 1.0 OE2 B:GLU304 3.9 28.9 1.0 NE2 B:HIS307 3.9 21.6 1.0 CG B:GLU304 4.0 26.6 1.0 C B:HIS274 4.1 24.7 1.0 CD B:GLU304 4.4 27.9 1.0 OD2 B:ASP275 4.4 30.2 1.0 O B:THR345 4.5 31.3 1.0 CG B:HIS274 4.6 26.1 1.0 C B:THR345 4.7 30.9 1.0 CG2 B:THR345 4.8 30.3 1.0 CA B:ASP275 4.8 25.3 1.0 NE2 B:HIS274 4.8 25.9 1.0 CB B:HIS274 4.8 25.1 1.0 CG B:HIS307 4.8 21.1 1.0 ZN B:ZN529 4.8 29.7 1.0 N B:ASP275 4.9 24.5 1.0 O B:VAL342 4.9 28.8 1.0 CA B:THR345 4.9 30.7 1.0 CB B:ASP275 4.9 27.0 1.0 CB B:GLU304 5.0 25.0 1.0 CA B:GLU304 5.0 24.2 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