Cobalt in PDB 6rve: Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr

All present enzymatic activity of Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr:
3.4.21.64;

The structure of Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr, PDB code: 6rve was solved by J.Breibeck, A.Bijelic, A.Rompel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.83 / 1.15
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.420, 68.420, 106.670, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.8

The structure of Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr also contains other interesting chemical elements:

Tungsten	(W)	33 atoms
Silicon	(Si)	3 atoms

The binding sites of Cobalt atom in the Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr (pdb code 6rve). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 3 binding sites of Cobalt where determined in the Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr, PDB code: 6rve:
Jump to Cobalt binding site number: 1; 2; 3;

Cobalt binding site 1 out of 3 in the Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:Co301 b:21.2 occ:0.54 CO1 A:XCO301 0.0 21.2 0.5 CO1 A:XCO301 0.8 20.4 0.3 O34 A:XCO301 1.0 20.1 0.3 O34 A:XCO301 1.8 22.2 0.5 O36 A:XCO301 1.8 21.3 0.5 O29 A:XCO301 1.9 21.5 0.5 O30 A:XCO301 2.0 21.6 0.5 O36 A:XCO301 2.0 21.8 0.3 O29 A:XCO301 2.1 19.0 0.3 O A:HOH468 2.1 19.6 1.0 O39 A:XCO301 2.3 21.8 0.5 O39 A:XCO301 2.7 20.5 0.3 O30 A:XCO301 2.8 20.1 0.3 W10 A:XCO301 2.8 20.6 0.3 W5 A:XCO301 3.2 23.7 0.5 O22 A:XCO301 3.2 20.4 0.3 W6 A:XCO301 3.3 22.8 0.5 O35 A:XCO301 3.3 22.1 0.3 SI1 A:XCO301 3.4 22.8 0.5 O25 A:XCO301 3.4 22.8 0.5 W5 A:XCO301 3.5 18.1 0.3 HG3 A:MET55 3.5 18.5 1.0 HA A:ARG64 3.5 19.7 1.0 O10 A:XCO301 3.5 20.7 0.3 O28 A:XCO301 3.5 21.9 0.3 SI1 A:XCO301 3.5 21.9 0.3 W12 A:XCO301 3.5 23.7 0.3 W10 A:XCO301 3.6 22.7 0.5 W12 A:XCO301 3.6 23.5 0.5 O24 A:XCO301 3.6 22.8 0.5 O22 A:XCO301 3.7 24.7 0.5 O38 A:XCO301 3.7 21.4 0.3 HG2 A:MET55 3.8 18.5 1.0 O40 A:XCO301 3.9 24.4 0.5 O35 A:XCO301 4.0 23.3 0.5 O38 A:XCO301 4.0 24.1 0.5 O40 A:XCO301 4.0 23.9 0.3 H A:ALA44 4.1 19.9 1.0 CG A:MET55 4.1 15.4 1.0 W6 A:XCO301 4.1 20.7 0.3 O A:SER63 4.1 16.8 1.0 O A:ILE42 4.2 15.7 1.0 O A:HOH414 4.2 18.9 1.0 O24 A:XCO301 4.2 19.0 0.3 HB2 A:SER63 4.3 21.9 1.0 O28 A:XCO301 4.3 23.1 0.5 O31 A:XCO301 4.3 24.8 0.5 HB3 A:ALA44 4.3 24.9 1.0 O12 A:XCO301 4.3 24.1 0.3 O25 A:XCO301 4.4 22.1 0.3 CA A:ARG64 4.4 16.4 1.0 C A:SER63 4.4 16.7 1.0 HB3 A:SER63 4.4 21.9 1.0 W4 A:XCO301 4.4 21.8 0.3 HA A:GLU43 4.5 17.9 1.0 N A:ARG64 4.5 15.9 1.0 O10 A:XCO301 4.6 23.8 0.5 O12 A:XCO301 4.6 22.4 0.5 O19 A:XCO301 4.6 21.5 0.5 O18 A:XCO301 4.6 23.9 0.5 O5 A:XCO301 4.6 22.5 0.5 HB2 A:MET55 4.6 18.2 1.0 O6 A:XCO301 4.7 23.3 0.5 HB2 A:ARG64 4.7 21.8 1.0 O33 A:XCO301 4.7 21.2 0.3 O31 A:XCO301 4.7 23.8 0.3 CB A:SER63 4.8 18.2 1.0 O A:HOH427 4.8 29.5 1.0 HG3 A:ARG64 4.8 24.1 1.0 O37 A:XCO301 4.8 24.6 0.5 O5 A:XCO301 4.9 19.4 0.3 W4 A:XCO301 4.9 26.0 0.5 H A:ASP65 4.9 18.5 1.0 N A:ALA44 4.9 16.6 1.0 H A:ARG64 5.0 19.1 1.0 W7 A:XCO301 5.0 26.0 0.5

Cobalt binding site 2 out of 3 in the Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:Co301 b:20.4 occ:0.29 CO1 A:XCO301 0.0 20.4 0.3 CO1 A:XCO301 0.8 21.2 0.5 O30 A:XCO301 1.2 21.6 0.5 O36 A:XCO301 1.7 21.3 0.5 O34 A:XCO301 1.8 20.1 0.3 O36 A:XCO301 1.8 21.8 0.3 O29 A:XCO301 1.9 19.0 0.3 O30 A:XCO301 2.0 20.1 0.3 O A:HOH468 2.1 19.6 1.0 O39 A:XCO301 2.3 21.8 0.5 O39 A:XCO301 2.4 20.5 0.3 O29 A:XCO301 2.4 21.5 0.5 O34 A:XCO301 2.6 22.2 0.5 W6 A:XCO301 2.7 22.8 0.5 O25 A:XCO301 2.8 22.8 0.5 HA A:ARG64 3.0 19.7 1.0 W5 A:XCO301 3.3 18.1 0.3 W6 A:XCO301 3.4 20.7 0.3 O24 A:XCO301 3.4 22.8 0.5 O22 A:XCO301 3.5 20.4 0.3 W5 A:XCO301 3.5 23.7 0.5 SI1 A:XCO301 3.5 21.9 0.3 O A:HOH414 3.5 18.9 1.0 SI1 A:XCO301 3.5 22.8 0.5 W10 A:XCO301 3.5 20.6 0.3 W12 A:XCO301 3.5 23.7 0.3 W12 A:XCO301 3.6 23.5 0.5 O24 A:XCO301 3.7 19.0 0.3 O25 A:XCO301 3.7 22.1 0.3 O35 A:XCO301 3.7 22.1 0.3 O40 A:XCO301 3.9 24.4 0.5 CA A:ARG64 3.9 16.4 1.0 O31 A:XCO301 3.9 24.8 0.5 O40 A:XCO301 3.9 23.9 0.3 O6 A:XCO301 4.0 23.3 0.5 HG3 A:MET55 4.0 18.5 1.0 HG3 A:ARG64 4.0 24.1 1.0 O38 A:XCO301 4.0 21.4 0.3 HA A:GLU43 4.1 17.9 1.0 HB2 A:ARG64 4.1 21.8 1.0 H A:ALA44 4.1 19.9 1.0 O A:SER63 4.1 16.8 1.0 O A:ILE42 4.2 15.7 1.0 O28 A:XCO301 4.2 21.9 0.3 O19 A:XCO301 4.2 21.5 0.5 O22 A:XCO301 4.2 24.7 0.5 W10 A:XCO301 4.2 22.7 0.5 N A:ARG64 4.2 15.9 1.0 O35 A:XCO301 4.3 23.3 0.5 O10 A:XCO301 4.3 20.7 0.3 H A:ASP65 4.3 18.5 1.0 HG2 A:MET55 4.4 18.5 1.0 C A:SER63 4.4 16.7 1.0 O31 A:XCO301 4.4 23.8 0.3 O12 A:XCO301 4.4 24.1 0.3 CB A:ARG64 4.4 18.2 1.0 O38 A:XCO301 4.5 24.1 0.5 W7 A:XCO301 4.5 26.0 0.5 O12 A:XCO301 4.5 22.4 0.5 HB2 A:SER63 4.6 21.9 1.0 CG A:MET55 4.7 15.4 1.0 O18 A:XCO301 4.7 23.9 0.5 H A:ARG64 4.7 19.1 1.0 O19 A:XCO301 4.7 20.9 0.3 CG A:ARG64 4.7 20.1 1.0 O6 A:XCO301 4.8 21.0 0.3 HB3 A:ALA44 4.8 24.9 1.0 O5 A:XCO301 4.8 19.4 0.3 O18 A:XCO301 4.8 19.5 0.3 HB3 A:SER63 4.8 21.9 1.0 O37 A:XCO301 4.9 22.5 0.3 W4 A:XCO301 4.9 21.8 0.3 O37 A:XCO301 4.9 24.6 0.5 O5 A:XCO301 4.9 22.5 0.5 N A:ALA44 4.9 16.6 1.0 N A:ASP65 5.0 15.4 1.0 C A:ARG64 5.0 15.9 1.0 W7 A:XCO301 5.0 24.2 0.3

Cobalt binding site 3 out of 3 in the Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Co-Substituted Beta-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:Co302 b:25.4 occ:0.19 CO1 A:KCO302 0.0 25.4 0.2 O34 A:KCO302 1.8 25.0 0.2 OD2 A:ASP207 1.9 19.2 1.0 O29 A:KCO302 1.9 25.6 0.2 O30 A:KCO302 2.0 25.2 0.2 O A:HOH417 2.2 29.5 1.0 O39 A:KCO302 2.4 24.9 0.2 CG A:ASP207 2.8 17.0 1.0 HH22 A:ARG185 3.0 22.5 1.0 W5 A:KCO302 3.2 25.1 0.2 HB3 A:ASP207 3.3 16.8 1.0 HB2 A:ASP207 3.3 16.8 1.0 CB A:ASP207 3.4 14.0 1.0 W6 A:KCO302 3.4 24.9 0.2 SI1 A:KCO302 3.5 23.4 0.2 HE A:ARG185 3.5 20.4 1.0 O22 A:KCO302 3.6 24.6 0.2 O24 A:KCO302 3.6 25.0 0.2 W10 A:KCO302 3.7 23.9 0.2 OD1 A:ASP207 3.7 19.7 1.0 W12 A:KCO302 3.7 23.5 0.2 O25 A:KCO302 3.8 23.5 0.2 NH2 A:ARG185 3.8 18.8 1.0 O40 A:KCO302 3.9 23.0 0.2 O35 A:KCO302 4.0 23.8 0.2 O38 A:KCO302 4.1 23.6 0.2 NE A:ARG185 4.2 16.9 1.0 O28 A:KCO302 4.2 24.0 0.2 O31 A:KCO302 4.3 22.6 0.2 HH21 A:ARG185 4.4 22.5 1.0 O10 A:KCO302 4.4 24.6 0.2 CZ A:ARG185 4.5 18.0 1.0 HG23 A:THR206 4.5 15.5 1.0 O5 A:KCO302 4.6 25.6 0.2 O18 A:KCO302 4.6 24.7 0.2 O6 A:KCO302 4.7 25.1 0.2 O19 A:KCO302 4.8 24.6 0.2 O37 A:KCO302 4.9 22.9 0.2 CA A:ASP207 4.9 12.7 1.0 W4 A:KCO302 4.9 23.8 0.2 O A:HOH548 4.9 12.5 1.0 O12 A:KCO302 4.9 23.7 0.2 W7 A:KCO302 5.0 22.1 0.2

J.Breibeck, A.Bijelic, A.Rompel. Transition Metal-Substituted Keggin Polyoxotungstates Enabling Covalent Attachment to Proteinase K Upon Co-Crystallization. Chem.Commun.(Camb.) V. 55 11519 2019.
ISSN: ESSN 1364-548X
PubMed: 31490500
DOI: 10.1039/C9CC05818D