Manganese in PDB 1n1p: Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo)

All present enzymatic activity of Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo):
1.1.3.6;

The structure of Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo), PDB code: 1n1p was solved by A.Vrielink, P.I.Lario, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.00 / 0.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.273, 72.964, 63.036, 90.00, 105.18, 90.00
R / Rfree (%)	9.7 / 11.9

The binding sites of Manganese atom in the Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo) (pdb code 1n1p). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo), PDB code: 1n1p:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn512 b:11.3 occ:0.25 O A:HOH1303 2.0 11.8 0.2 O A:HOH686 2.2 14.2 1.0 O A:ASN424 2.2 10.3 1.0 O A:HOH1203 2.2 22.5 0.5 NE2 A:HIS331 2.3 11.7 1.0 HA A:ASN424 3.1 10.4 1.0 C A:ASN424 3.2 8.5 1.0 CE1 A:HIS331 3.2 10.7 1.0 O A:HOH1152 3.2 12.3 0.2 CD2 A:HIS331 3.3 10.9 1.0 HE1 A:HIS331 3.3 12.9 1.0 HD2 A:HIS331 3.5 13.0 1.0 HB3 A:ASN424 3.5 10.4 1.0 CA A:ASN424 3.6 8.7 1.0 CB A:ASN424 4.0 8.7 1.0 HZ2 A:TRP333 4.1 12.6 1.0 O A:HOH1305 4.1 10.9 0.2 N A:GLY425 4.3 8.1 1.0 HA3 A:GLY425 4.3 10.4 1.0 HE21 A:GLN180 4.3 11.9 1.0 ND1 A:HIS331 4.3 10.7 1.0 CG A:HIS331 4.4 9.6 1.0 HG22 A:THR426 4.5 12.6 1.0 OD1 A:ASN424 4.5 10.6 1.0 HE1 A:TRP333 4.6 13.6 1.0 CA A:GLY425 4.7 8.7 1.0 CG A:ASN424 4.7 9.0 1.0 O A:HOH1135 4.8 17.6 0.5 HB2 A:ASN424 4.8 10.4 1.0 N A:ASN424 4.9 8.6 1.0 CZ2 A:TRP333 4.9 10.5 1.0 H A:GLY425 4.9 9.7 1.0

Manganese binding site 2 out of 3 in the Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn513 b:12.1 occ:0.25 O A:HOH1308 1.1 14.3 0.2 O A:HOH1091 2.0 15.7 0.5 O A:HOH1306 2.2 30.8 0.5 NE2 A:HIS159 2.3 11.9 1.0 O A:HOH1123 2.5 17.1 0.2 CD2 A:HIS159 3.1 10.2 1.0 HD2 A:HIS159 3.1 12.3 1.0 HD21 A:ASN152 3.3 20.6 1.0 CE1 A:HIS159 3.5 10.7 1.0 HE1 A:HIS159 3.8 12.8 1.0 O A:HOH1307 3.9 11.0 0.5 ND2 A:ASN152 4.1 17.1 1.0 O A:HOH820 4.3 14.9 0.5 CG A:HIS159 4.3 8.8 1.0 HG11 A:VAL157 4.4 11.2 1.0 OD1 A:ASN152 4.5 13.5 1.0 ND1 A:HIS159 4.5 9.2 1.0 HA A:ASN158 4.6 7.8 1.0 HD22 A:ASN152 4.7 20.6 1.0 O A:VAL157 4.8 8.1 1.0 CG A:ASN152 4.8 11.5 1.0 HB A:VAL157 4.9 7.9 1.0 HG12 A:VAL157 5.0 11.2 1.0

Manganese binding site 3 out of 3 in the Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Atomic Resolution Structure of Cholesterol Oxidase @ pH 7.4 (Streptomyces Sp. Sa-Coo) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn514 b:15.3 occ:0.15 O A:HOH741 1.5 11.3 0.8 NE2 A:HIS223 2.2 9.0 1.0 O A:HOH941 2.4 7.7 0.2 O A:HOH1216 2.4 20.3 0.2 O A:HOH954 2.6 8.8 0.2 CE1 A:HIS223 2.9 10.0 1.0 HE1 A:HIS223 3.0 12.0 1.0 HB3 A:PRO209 3.1 13.6 1.0 O A:HOH802 3.1 27.3 1.0 CD2 A:HIS223 3.4 7.0 1.0 HB2 A:PRO209 3.6 13.6 1.0 HD2 A:HIS223 3.7 8.4 1.0 CB A:PRO209 3.8 11.3 1.0 OD1 A:ASN53 3.8 15.1 1.0 O A:HOH980 4.0 20.3 1.0 HB3 A:ASN222 4.1 7.0 1.0 HG2 A:PRO209 4.2 13.4 1.0 ND1 A:HIS223 4.2 8.0 1.0 CG A:HIS223 4.4 6.0 1.0 CG A:PRO209 4.5 11.2 1.0 HB2 A:ASN222 4.6 7.0 1.0 HG3 A:PRO209 4.7 13.4 1.0 CG A:ASN53 4.7 9.0 1.0 CB A:ASN222 4.8 5.8 1.0 HD21 A:ASN53 4.9 14.3 1.0 O A:HOH570 5.0 10.4 1.0

P.I.Lario, A.Vrielink. Atomic Resolution Density Maps Reveal Secondary Structure Dependent Differences in Electronic Distribution J.Am.Chem.Soc. V. 125 12787 2003.
ISSN: ISSN 0002-7863
PubMed: 14558826
DOI: 10.1021/JA0289954