Manganese in PDB 4ilk: Crystal Structure of Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh

The structure of Crystal Structure of Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh, PDB code: 4ilk was solved by T.Lukk, D.Wichelecki, H.J.Imker, J.A.Gerlt, S.K.Nair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.53 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.322, 97.133, 144.101, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 21.8

The structure of Crystal Structure of Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Manganese atom in the Crystal Structure of Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh (pdb code 4ilk). 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 Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh, PDB code: 4ilk:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh


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 Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn402 b:34.9 occ:1.00 OE1 A:GLU144 2.3 21.2 1.0 O A:HOH570 2.4 26.5 1.0 NE2 A:HIS59 2.4 23.6 1.0 OE2 A:GLU60 2.4 25.4 1.0 O A:HOH540 2.5 32.9 1.0 CD2 A:HIS59 3.2 20.0 1.0 CD A:GLU144 3.2 21.9 1.0 SG A:CYS37 3.2 30.1 1.0 CD A:GLU60 3.3 30.0 1.0 OE2 A:GLU144 3.4 25.4 1.0 CG A:GLU60 3.5 19.5 1.0 CE1 A:HIS59 3.5 29.0 1.0 CB A:CYS37 3.9 33.1 1.0 O A:HOH651 4.4 34.0 1.0 CG A:HIS59 4.4 25.2 1.0 O A:HOH593 4.5 37.9 1.0 OE1 A:GLU60 4.5 32.0 1.0 CG A:PRO145 4.5 26.7 1.0 CG A:GLU144 4.5 24.4 1.0 ND1 A:HIS59 4.6 27.7 1.0 O A:HOH676 4.6 44.5 1.0 N A:PRO145 4.6 25.2 1.0 CA A:PRO145 4.6 24.1 1.0 CD A:PRO145 4.7 23.2 1.0 CG1 A:ILE148 4.8 25.1 1.0 C A:GLU144 4.9 23.3 1.0 CB A:GLU144 5.0 19.6 1.0 CB A:GLU60 5.0 25.2 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh


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 Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn402 b:34.3 occ:1.00 OE2 B:GLU60 2.4 30.3 1.0 OE1 B:GLU144 2.4 24.4 1.0 NE2 B:HIS59 2.5 26.6 1.0 O B:HOH585 2.5 29.5 1.0 O B:HOH564 2.5 29.1 1.0 SG B:CYS37 3.1 38.7 1.0 CD B:GLU144 3.2 22.1 1.0 CD2 B:HIS59 3.3 23.9 1.0 OE2 B:GLU144 3.4 26.3 1.0 CD B:GLU60 3.4 25.6 1.0 CE1 B:HIS59 3.5 26.4 1.0 CG B:GLU60 3.7 21.2 1.0 CB B:CYS37 3.9 30.3 1.0 O B:HOH606 4.3 39.2 1.0 O B:HOH578 4.4 30.9 1.0 OE1 B:GLU60 4.5 28.8 1.0 O B:HOH698 4.5 32.9 1.0 CG B:HIS59 4.5 22.5 1.0 ND1 B:HIS59 4.6 27.0 1.0 CG B:PRO145 4.6 25.5 1.0 CA B:PRO145 4.6 24.8 1.0 CG B:GLU144 4.6 19.6 1.0 N B:PRO145 4.6 21.7 1.0 CD B:PRO145 4.7 21.5 1.0 CG1 B:ILE148 4.8 21.9 1.0 C B:GLU144 4.9 17.2 1.0

S.Wichelecki, T.Lukk, H.J.Imker, S.K.Nair, J.A.Gerlt. Crystal Structure of Short Chain Alcohol Dehydrogenase (Rspb) From E. Coli CFT073 (Efi Target Efi-506413) Complexed with Cofactor Nadh To Be Published.