Cobalt in PDB 5u90: Crystal Structure of Co-CAO1 in Complex with Resveratrol

The structure of Crystal Structure of Co-CAO1 in Complex with Resveratrol, PDB code: 5u90 was solved by X.Sui, K.Palczewski, S.Banerjee, P.D.Kiser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.28 / 1.90
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.050, 101.050, 447.540, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 19.4

The binding sites of Cobalt atom in the Crystal Structure of Co-CAO1 in Complex with Resveratrol (pdb code 5u90). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 4 binding sites of Cobalt where determined in the Crystal Structure of Co-CAO1 in Complex with Resveratrol, PDB code: 5u90:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the Crystal Structure of Co-CAO1 in Complex with Resveratrol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of Co-CAO1 in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co601 b:35.9 occ:1.00 NE2 A:HIS313 2.1 32.6 1.0 NE2 A:HIS197 2.1 37.1 1.0 NE2 A:HIS510 2.2 34.4 1.0 NE2 A:HIS248 2.2 31.0 1.0 O A:HOH797 2.3 62.8 1.0 CE1 A:HIS197 2.9 37.6 1.0 CD2 A:HIS313 3.0 34.6 1.0 CD2 A:HIS248 3.0 29.5 1.0 CD2 A:HIS510 3.1 33.7 1.0 CE1 A:HIS510 3.1 34.9 1.0 CE1 A:HIS313 3.1 34.3 1.0 CD2 A:HIS197 3.2 36.5 1.0 CE1 A:HIS248 3.2 34.6 1.0 ND1 A:HIS197 4.1 38.2 1.0 CG A:HIS313 4.2 33.9 1.0 ND1 A:HIS510 4.2 33.9 1.0 CG A:HIS510 4.2 34.4 1.0 ND1 A:HIS313 4.2 36.8 1.0 CG A:HIS248 4.2 33.0 1.0 CG A:HIS197 4.3 40.4 1.0 ND1 A:HIS248 4.3 36.7 1.0 CG2 A:THR151 4.6 32.1 1.0 C6 A:STL602 4.6 35.1 1.0 C7 A:STL602 4.7 38.0 1.0 C8 A:STL602 4.7 37.8 1.0 C5 A:STL602 4.8 36.5 1.0

Cobalt binding site 2 out of 4 in the Crystal Structure of Co-CAO1 in Complex with Resveratrol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of Co-CAO1 in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ B:Co601 b:33.9 occ:1.00 O B:HOH734 2.0 43.7 1.0 NE2 B:HIS197 2.1 32.9 1.0 NE2 B:HIS313 2.1 33.3 1.0 NE2 B:HIS510 2.1 38.5 1.0 NE2 B:HIS248 2.2 30.6 1.0 CE1 B:HIS197 2.9 33.4 1.0 CD2 B:HIS248 3.0 31.0 1.0 CD2 B:HIS313 3.0 35.7 1.0 CD2 B:HIS510 3.0 35.7 1.0 CE1 B:HIS510 3.1 36.8 1.0 CE1 B:HIS313 3.1 34.7 1.0 CD2 B:HIS197 3.2 32.4 1.0 CE1 B:HIS248 3.2 32.2 1.0 ND1 B:HIS197 4.1 30.1 1.0 ND1 B:HIS510 4.1 37.0 1.0 CG B:HIS510 4.2 41.9 1.0 CG B:HIS313 4.2 35.0 1.0 ND1 B:HIS313 4.2 35.5 1.0 CG B:HIS248 4.2 33.8 1.0 CG B:HIS197 4.2 31.2 1.0 ND1 B:HIS248 4.2 33.9 1.0 CG2 B:THR151 4.6 31.1 1.0 C6 B:STL602 4.6 35.7 1.0 C7 B:STL602 4.7 35.9 1.0 C8 B:STL602 4.7 35.3 1.0 C5 B:STL602 4.8 36.2 1.0

Cobalt binding site 3 out of 4 in the Crystal Structure of Co-CAO1 in Complex with Resveratrol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of Co-CAO1 in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ C:Co601 b:35.2 occ:1.00 NE2 C:HIS313 2.1 34.4 1.0 NE2 C:HIS197 2.1 38.2 1.0 O C:HOH786 2.1 50.0 1.0 NE2 C:HIS510 2.1 38.5 1.0 NE2 C:HIS248 2.2 37.7 1.0 CE1 C:HIS197 2.9 34.5 1.0 CD2 C:HIS313 3.0 33.1 1.0 CD2 C:HIS248 3.0 33.6 1.0 CD2 C:HIS510 3.1 32.1 1.0 CE1 C:HIS510 3.1 42.9 1.0 CE1 C:HIS313 3.1 32.4 1.0 CD2 C:HIS197 3.2 39.7 1.0 CE1 C:HIS248 3.2 35.2 1.0 ND1 C:HIS197 4.1 36.0 1.0 ND1 C:HIS510 4.1 35.0 1.0 CG C:HIS313 4.2 31.2 1.0 CG C:HIS510 4.2 37.7 1.0 ND1 C:HIS313 4.2 31.4 1.0 CG C:HIS248 4.2 36.6 1.0 ND1 C:HIS248 4.2 37.5 1.0 CG C:HIS197 4.2 37.6 1.0 C6 C:STL602 4.5 36.5 1.0 CG2 C:THR151 4.6 28.6 1.0 C7 C:STL602 4.7 39.8 1.0 C8 C:STL602 4.7 39.7 1.0 C5 C:STL602 4.8 35.2 1.0

Cobalt binding site 4 out of 4 in the Crystal Structure of Co-CAO1 in Complex with Resveratrol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Crystal Structure of Co-CAO1 in Complex with Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ D:Co601 b:33.8 occ:1.00 NE2 D:HIS197 2.0 37.4 1.0 NE2 D:HIS313 2.1 32.7 1.0 NE2 D:HIS510 2.1 33.9 1.0 NE2 D:HIS248 2.2 34.6 1.0 O D:HOH761 2.2 47.1 1.0 CE1 D:HIS197 2.9 32.5 1.0 CD2 D:HIS313 3.0 33.0 1.0 CD2 D:HIS248 3.0 32.9 1.0 CD2 D:HIS510 3.0 35.1 1.0 CE1 D:HIS510 3.1 36.5 1.0 CE1 D:HIS313 3.1 31.9 1.0 CD2 D:HIS197 3.1 32.5 1.0 CE1 D:HIS248 3.2 35.8 1.0 ND1 D:HIS197 4.1 32.0 1.0 ND1 D:HIS510 4.2 37.9 1.0 CG D:HIS510 4.2 37.8 1.0 CG D:HIS313 4.2 32.6 1.0 ND1 D:HIS313 4.2 33.3 1.0 CG D:HIS248 4.2 36.8 1.0 CG D:HIS197 4.2 32.3 1.0 ND1 D:HIS248 4.3 36.3 1.0 CG2 D:THR151 4.5 29.7 1.0 C6 D:STL602 4.7 37.2 1.0 C7 D:STL602 4.7 39.8 1.0 C8 D:STL602 4.8 33.7 1.0 C5 D:STL602 4.8 35.6 1.0

X.Sui, A.C.Weitz, E.R.Farquhar, M.Badiee, S.Banerjee, J.Von Lintig, G.P.Tochtrop, K.Palczewski, M.P.Hendrich, P.D.Kiser. Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing An Atypically Coordinated Non-Heme Iron Center. Biochemistry V. 56 2836 2017.
ISSN: ISSN 1520-4995
PubMed: 28493664
DOI: 10.1021/ACS.BIOCHEM.7B00251