Manganese in PDB 1ips: Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex)

The structure of Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex), PDB code: 1ips was solved by P.L.Roach, I.J.Clifton, V.Fulop, K.Harlos, G.J.Barton, J.Hajdu, I.Andersson, C.J.Schofield, J.E.Baldwin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.200, 127.000, 139.600, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 26.5

The binding sites of Manganese atom in the Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex) (pdb code 1ips). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex), PDB code: 1ips:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn350 b:32.1 occ:1.00 OD1 A:ASP216 2.1 31.9 1.0 O A:HOH353 2.3 29.8 1.0 O A:HOH352 2.3 41.3 1.0 OE1 A:GLN330 2.5 56.4 1.0 NE2 A:HIS270 2.6 17.6 1.0 NE2 A:HIS214 2.8 19.6 1.0 CG A:ASP216 3.1 27.7 1.0 OD2 A:ASP216 3.4 26.5 1.0 CD2 A:HIS214 3.4 20.4 1.0 CD2 A:HIS270 3.5 20.9 1.0 CE1 A:HIS270 3.5 20.9 1.0 CD A:GLN330 3.7 61.9 1.0 CE1 A:HIS214 3.9 19.8 1.0 O A:HOH413 4.1 39.4 1.0 O A:HOH408 4.4 33.6 1.0 NE2 A:GLN330 4.4 56.0 1.0 CB A:ASP216 4.4 28.0 1.0 ND1 A:HIS270 4.6 18.7 1.0 CG A:HIS270 4.6 16.6 1.0 CG A:HIS214 4.6 26.3 1.0 ND1 A:HIS214 4.8 24.7 1.0 CA A:ASP216 4.8 22.9 1.0 CG A:GLN330 4.9 62.5 1.0

Manganese binding site 2 out of 4 in the Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn351 b:40.7 occ:1.00 O A:HOH354 2.2 32.5 1.0 O A:HOH355 2.3 50.6 1.0 OE1 A:GLU81 2.7 35.7 1.0 NE2 A:HIS82 2.9 16.4 1.0 CD A:GLU81 3.0 27.2 1.0 OE2 A:GLU81 3.1 30.1 1.0 CD2 A:HIS82 3.4 14.9 1.0 CE1 A:HIS82 4.2 20.6 1.0 CG A:GLU81 4.2 25.5 1.0 ND2 A:ASN79 4.6 17.8 1.0 O A:ASP72 4.7 34.0 1.0 CG A:HIS82 4.7 20.1 1.0 CB A:GLU81 4.8 26.9 1.0 CA A:ASP72 5.0 27.0 1.0

Manganese binding site 3 out of 4 in the Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn350 b:36.9 occ:1.00 OD1 B:ASP216 2.0 32.7 1.0 O B:HOH352 2.2 41.7 1.0 O B:HOH353 2.3 33.3 1.0 NE2 B:HIS214 2.6 24.6 1.0 NE2 B:HIS270 2.7 28.2 1.0 OE1 B:GLN330 2.9 52.6 1.0 CG B:ASP216 3.1 29.8 1.0 CD2 B:HIS214 3.4 21.4 1.0 OD2 B:ASP216 3.4 32.7 1.0 CD2 B:HIS270 3.5 26.9 1.0 CE1 B:HIS270 3.5 33.2 1.0 CE1 B:HIS214 3.7 26.9 1.0 CD B:GLN330 4.1 48.1 1.0 O B:HOH383 4.2 55.6 1.0 O B:HOH391 4.2 34.6 1.0 CB B:ASP216 4.4 29.4 1.0 O B:HOH377 4.6 26.0 1.0 CG B:HIS214 4.6 28.9 1.0 ND1 B:HIS270 4.6 33.2 1.0 CG B:HIS270 4.6 28.1 1.0 CA B:ASP216 4.7 25.0 1.0 ND1 B:HIS214 4.7 31.7 1.0 N B:ASP216 4.8 24.6 1.0 NE2 B:GLN330 4.9 40.3 1.0

Manganese binding site 4 out of 4 in the Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Isopenicillin N Synthase From Aspergillus Nidulans (Manganese Complex) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn351 b:71.3 occ:1.00 O B:HOH354 2.2 62.9 1.0 NE2 B:HIS82 3.2 46.9 1.0 CD2 B:HIS82 3.7 46.4 1.0 CE1 B:HIS82 4.4 47.9 1.0 O B:ASP72 4.5 35.0 1.0 ND2 B:ASN79 5.0 47.8 1.0 CA B:ASP72 5.0 36.0 1.0

P.L.Roach, I.J.Clifton, V.Fulop, K.Harlos, G.J.Barton, J.Hajdu, I.Andersson, C.J.Schofield, J.E.Baldwin. Crystal Structure of Isopenicillin N Synthase Is the First From A New Structural Family of Enzymes. Nature V. 375 700 1995.
ISSN: ISSN 0028-0836
PubMed: 7791906
DOI: 10.1038/375700A0