Manganese in PDB 6d0p: 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii

The structure of 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii, PDB code: 6d0p was solved by G.Minasov, L.Shuvalova, J.S.Brunzelle, I.Dubrovska, O.Kiryukhina, M.Endres, W.F.Anderson, K.J.F.Satchell, A.Joachimiak, Center Forstructural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 1.88
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.481, 131.977, 123.987, 90.00, 103.58, 90.00
R / Rfree (%)	15.8 / 19

The structure of 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Manganese atom in the 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii (pdb code 6d0p). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii, PDB code: 6d0p:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:25.3 occ:1.00 NE2 A:HIS61 2.2 16.4 1.0 NE2 A:HIS63 2.2 16.6 1.0 OE1 A:GLU107 2.2 21.3 1.0 O A:HOH405 2.2 23.6 1.0 NE2 A:HIS105 2.3 15.3 1.0 O A:HOH563 2.5 24.9 1.0 CE1 A:HIS61 3.1 16.5 1.0 CD2 A:HIS63 3.1 16.9 1.0 CE1 A:HIS105 3.2 16.3 1.0 CD2 A:HIS61 3.2 16.9 1.0 CE1 A:HIS63 3.2 18.5 1.0 CD A:GLU107 3.2 22.3 1.0 CD2 A:HIS105 3.3 15.8 1.0 O1 A:PEG304 3.7 48.6 1.0 OE2 A:GLU107 3.8 25.5 1.0 ND1 A:HIS61 4.2 17.1 1.0 C1 A:PEG304 4.2 44.8 1.0 CG A:HIS63 4.3 16.4 1.0 CG A:HIS61 4.3 17.4 1.0 ND1 A:HIS105 4.3 17.0 1.0 ND1 A:HIS63 4.3 17.5 1.0 CG A:GLU107 4.3 20.1 1.0 CG A:HIS105 4.4 15.6 1.0 OE1 A:GLN124 4.5 28.3 1.0 O A:HOH410 4.7 26.6 0.5 C2 A:PEG304 4.8 49.9 1.0 NE2 A:GLN124 4.9 28.5 1.0

Manganese binding site 2 out of 4 in the 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn302 b:34.8 occ:1.00 NE2 B:HIS61 2.1 21.8 1.0 NE2 B:HIS63 2.1 18.9 1.0 NE2 B:HIS105 2.3 21.6 1.0 O B:HOH533 2.3 28.4 1.0 O B:HOH537 2.5 28.2 1.0 OE1 B:GLU107 2.5 30.4 1.0 CE1 B:HIS61 3.1 22.3 1.0 CD2 B:HIS61 3.1 21.5 1.0 CD2 B:HIS63 3.1 19.4 1.0 CE1 B:HIS63 3.1 21.1 1.0 CE1 B:HIS105 3.2 21.8 1.0 CD2 B:HIS105 3.3 22.4 1.0 CD B:GLU107 3.4 29.9 1.0 O B:HOH576 3.9 47.4 1.0 OE2 B:GLU107 3.9 31.4 1.0 ND1 B:HIS61 4.2 21.9 1.0 CG B:HIS61 4.2 21.8 1.0 ND1 B:HIS63 4.3 21.0 1.0 CG B:HIS63 4.3 19.0 1.0 ND1 B:HIS105 4.4 24.1 1.0 CG B:HIS105 4.4 22.1 1.0 OE1 B:GLN124 4.4 32.5 1.0 CG B:GLU107 4.6 29.6 1.0 NE2 B:GLN124 4.9 35.7 1.0 CG2 B:THR68 5.0 21.1 1.0

Manganese binding site 3 out of 4 in the 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn301 b:39.8 occ:1.00 NE2 C:HIS63 2.1 28.7 1.0 NE2 C:HIS61 2.2 23.1 1.0 NE2 C:HIS105 2.3 23.8 1.0 O C:HOH402 2.3 28.6 1.0 OE1 C:GLU107 2.4 26.6 1.0 O C:HOH499 2.7 28.1 1.0 CE1 C:HIS61 3.0 25.2 1.0 CD2 C:HIS63 3.0 26.4 1.0 CE1 C:HIS105 3.2 22.0 1.0 CE1 C:HIS63 3.2 31.5 1.0 CD2 C:HIS105 3.3 24.1 1.0 CD2 C:HIS61 3.3 25.8 1.0 CD C:GLU107 3.4 26.9 1.0 O1 C:PEG302 3.7 53.5 1.0 OE2 C:GLU107 4.0 28.3 1.0 C1 C:PEG302 4.1 50.9 1.0 ND1 C:HIS61 4.2 25.2 1.0 CG C:HIS63 4.2 26.2 1.0 ND1 C:HIS63 4.3 28.0 1.0 ND1 C:HIS105 4.3 25.0 1.0 CG C:HIS61 4.4 25.2 1.0 CG C:HIS105 4.4 22.9 1.0 OE1 C:GLN124 4.5 37.4 1.0 CG C:GLU107 4.5 27.1 1.0 C2 C:PEG302 4.7 50.8 1.0 CG2 C:THR68 4.9 21.7 1.0

Manganese binding site 4 out of 4 in the 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3- Dioxygenase From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn302 b:33.6 occ:1.00 O D:HOH405 2.2 26.9 1.0 NE2 D:HIS61 2.2 25.2 1.0 NE2 D:HIS63 2.2 22.0 1.0 OE1 D:GLU107 2.3 30.9 1.0 NE2 D:HIS105 2.3 23.3 1.0 O D:HOH537 2.4 26.2 1.0 CE1 D:HIS61 3.1 25.7 1.0 CD2 D:HIS63 3.1 23.4 1.0 CD D:GLU107 3.2 29.2 1.0 CD2 D:HIS61 3.3 26.5 1.0 CE1 D:HIS105 3.3 23.3 1.0 CE1 D:HIS63 3.3 23.1 1.0 CD2 D:HIS105 3.3 24.8 1.0 OE2 D:GLU107 3.8 27.7 1.0 O3 D:PGE303 3.9 48.2 1.0 C5 D:PGE303 4.0 53.3 1.0 C4 D:PGE303 4.2 42.5 1.0 ND1 D:HIS61 4.3 26.5 1.0 CG D:HIS63 4.3 23.5 1.0 CG D:GLU107 4.3 27.7 1.0 CG D:HIS61 4.4 25.7 1.0 ND1 D:HIS63 4.4 23.4 1.0 OE1 D:GLN124 4.4 34.6 1.0 ND1 D:HIS105 4.4 25.1 1.0 CG D:HIS105 4.4 24.1 1.0 C3 D:PGE303 4.8 42.7 1.0 CG2 D:THR68 5.0 23.2 1.0

G.Minasov, L.Shuvalova, J.S.Brunzelle, I.Dubrovska, O.Kiryukhina, M.Endres, W.F.Anderson, K.J.F.Satchell, A.Joachimiak. 1.88 Angstrom Resolution Crystal Structure of Quercetin 2,3-Dioxygenase From Acinetobacter Baumannii To Be Published.