Tungsten in PDB 6ruh: Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr

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

The structure of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr, PDB code: 6ruh 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)	30.39 / 1.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.960, 67.960, 102.670, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 15.8

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

Nickel

(Ni)

2 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 22;

Binding sites:

The binding sites of Tungsten atom in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr (pdb code 6ruh). This binding sites where shown within 5.0 Angstroms radius around Tungsten atom.
In total 22 binding sites of Tungsten where determined in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr, PDB code: 6ruh:
Jump to Tungsten binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Tungsten binding site 1 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 1 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:11.6 occ:0.25 W12 A:WNI301 0.0 11.6 0.2 O75 A:WNI301 1.7 10.6 0.2 O40 A:WNI301 1.7 11.9 0.2 O41 A:WNI301 1.9 11.6 0.2 O46 A:WNI301 1.9 10.6 0.2 O43 A:WNI301 2.0 12.6 0.2 O59 A:WNI301 2.4 11.2 0.2 W14 A:WNI301 3.4 13.6 0.2 W19 A:WNI301 3.5 10.3 0.2 P2 A:WNI301 3.6 10.2 0.2 NI1 A:WNI301 3.6 9.2 0.2 O76 A:WNI301 3.6 10.5 0.2 O47 A:WNI301 3.6 12.1 0.2 W13 A:WNI301 3.7 11.7 0.2 O60 A:WNI301 3.9 11.5 0.2 O49 A:WNI301 3.9 13.5 0.2 O57 A:WNI301 3.9 9.3 0.2 HH22 A:ARG185 4.0 14.4 1.0 O A:HOH484 4.0 26.9 1.0 O A:HOH664 4.0 28.9 1.0 O61 A:WNI301 4.0 9.1 0.2 HE A:ARG185 4.1 12.6 1.0 O44 A:WNI301 4.4 12.2 0.2 NH2 A:ARG185 4.5 12.0 1.0 OD2 A:ASP207 4.5 14.2 1.0 O78 A:WNI301 4.5 9.1 0.2 NE A:ARG185 4.6 10.5 1.0 O58 A:WNI301 4.7 10.4 0.2 O42 A:WNI301 4.7 11.8 0.2 O48 A:WNI301 4.8 13.5 0.2 O63 A:WNI301 4.8 13.2 0.2 O68 A:WNI301 4.8 10.7 0.2 CZ A:ARG185 4.9 10.5 1.0 HH21 A:ARG185 4.9 14.4 1.0 O62 A:WNI301 4.9 10.9 0.2

Tungsten binding site 2 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 2 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:11.7 occ:0.25 W13 A:WNI301 0.0 11.7 0.2 O76 A:WNI301 1.6 10.5 0.2 O42 A:WNI301 1.7 11.8 0.2 O41 A:WNI301 1.9 11.6 0.2 O45 A:WNI301 1.9 11.9 0.2 O44 A:WNI301 2.0 12.2 0.2 O60 A:WNI301 2.4 11.5 0.2 W16 A:WNI301 3.5 10.7 0.2 W15 A:WNI301 3.5 13.7 0.2 NI1 A:WNI301 3.6 9.2 0.2 P2 A:WNI301 3.6 10.2 0.2 O51 A:WNI301 3.6 12.1 0.2 W12 A:WNI301 3.7 11.6 0.2 O75 A:WNI301 3.8 10.6 0.2 O53 A:WNI301 3.9 9.4 0.2 O49 A:WNI301 3.9 13.5 0.2 O59 A:WNI301 4.0 11.2 0.2 O61 A:WNI301 4.1 9.1 0.2 OD2 A:ASP207 4.2 14.2 1.0 O43 A:WNI301 4.4 12.6 0.2 O77 A:WNI301 4.4 8.6 0.2 OD1 A:ASP207 4.6 11.8 1.0 O A:HOH664 4.6 28.9 1.0 O40 A:WNI301 4.6 11.9 0.2 CG A:ASP207 4.6 11.0 1.0 O52 A:WNI301 4.7 10.6 0.2 O50 A:WNI301 4.7 13.6 0.2 O65 A:WNI301 4.9 10.2 0.2 O64 A:WNI301 4.9 13.5 0.2 O62 A:WNI301 4.9 10.9 0.2

Tungsten binding site 3 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 3 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:13.6 occ:0.25 W14 A:WNI301 0.0 13.6 0.2 O48 A:WNI301 1.7 13.5 0.2 O43 A:WNI301 1.8 12.6 0.2 O63 A:WNI301 1.9 13.2 0.2 O49 A:WNI301 1.9 13.5 0.2 O47 A:WNI301 2.0 12.1 0.2 O59 A:WNI301 2.5 11.2 0.2 W12 A:WNI301 3.4 11.6 0.2 W19 A:WNI301 3.5 10.3 0.2 O46 A:WNI301 3.5 10.6 0.2 P2 A:WNI301 3.6 10.2 0.2 O64 A:WNI301 3.6 13.5 0.2 W20 A:WNI301 3.7 13.2 0.2 W15 A:WNI301 3.7 13.7 0.2 O41 A:WNI301 3.8 11.6 0.2 O68 A:WNI301 3.9 10.7 0.2 O60 A:WNI301 3.9 11.5 0.2 O62 A:WNI301 4.0 10.9 0.2 O69 A:WNI301 4.3 12.3 0.2 O44 A:WNI301 4.3 12.2 0.2 O75 A:WNI301 4.6 10.6 0.2 O40 A:WNI301 4.6 11.9 0.2 O70 A:WNI301 4.6 13.3 0.2 O58 A:WNI301 4.7 10.4 0.2 O50 A:WNI301 4.7 13.6 0.2 O57 A:WNI301 4.9 9.3 0.2

Tungsten binding site 4 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 4 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:13.7 occ:0.25 W15 A:WNI301 0.0 13.7 0.2 O50 A:WNI301 1.7 13.6 0.2 O44 A:WNI301 1.8 12.2 0.2 O51 A:WNI301 1.9 12.1 0.2 O49 A:WNI301 1.9 13.5 0.2 O64 A:WNI301 1.9 13.5 0.2 O60 A:WNI301 2.4 11.5 0.2 W16 A:WNI301 3.4 10.7 0.2 W13 A:WNI301 3.5 11.7 0.2 O45 A:WNI301 3.5 11.9 0.2 P2 A:WNI301 3.6 10.2 0.2 O63 A:WNI301 3.6 13.2 0.2 W20 A:WNI301 3.7 13.2 0.2 W14 A:WNI301 3.7 13.6 0.2 O41 A:WNI301 3.8 11.6 0.2 O65 A:WNI301 3.8 10.2 0.2 O62 A:WNI301 4.0 10.9 0.2 O59 A:WNI301 4.0 11.2 0.2 O43 A:WNI301 4.3 12.6 0.2 O71 A:WNI301 4.4 11.6 0.2 O A:HOH661 4.5 30.7 1.0 O76 A:WNI301 4.5 10.5 0.2 O70 A:WNI301 4.6 13.3 0.2 O48 A:WNI301 4.7 13.5 0.2 O52 A:WNI301 4.7 10.6 0.2 O42 A:WNI301 4.7 11.8 0.2 O53 A:WNI301 4.9 9.4 0.2 O A:HOH678 4.9 33.4 1.0

Tungsten binding site 5 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 5 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:10.7 occ:0.25 W16 A:WNI301 0.0 10.7 0.2 O52 A:WNI301 1.7 10.6 0.2 O53 A:WNI301 1.9 9.4 0.2 O65 A:WNI301 1.9 10.2 0.2 O51 A:WNI301 1.9 12.1 0.2 O45 A:WNI301 2.0 11.9 0.2 O60 A:WNI301 2.5 11.5 0.2 W15 A:WNI301 3.4 13.7 0.2 W13 A:WNI301 3.5 11.7 0.2 O76 A:WNI301 3.5 10.5 0.2 O44 A:WNI301 3.6 12.2 0.2 P2 A:WNI301 3.6 10.2 0.2 O66 A:WNI301 3.6 8.9 0.2 W21 A:WNI301 3.6 10.1 0.2 W17 A:WNI301 3.7 8.9 0.2 O64 A:WNI301 3.9 13.5 0.2 O62 A:WNI301 3.9 10.9 0.2 O61 A:WNI301 4.0 9.1 0.2 O A:HOH680 4.0 23.7 1.0 O77 A:WNI301 4.3 8.6 0.2 O71 A:WNI301 4.4 11.6 0.2 O72 A:WNI301 4.5 8.5 0.2 O54 A:WNI301 4.6 8.6 0.2 O42 A:WNI301 4.6 11.8 0.2 O50 A:WNI301 4.7 13.6 0.2 O49 A:WNI301 4.9 13.5 0.2 O41 A:WNI301 4.9 11.6 0.2 NI1 A:WNI301 4.9 9.2 0.2 O59 A:WNI301 5.0 11.2 0.2

Tungsten binding site 6 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 6 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:8.9 occ:0.25 W17 A:WNI301 0.0 8.9 0.2 O77 A:WNI301 1.7 8.6 0.2 O54 A:WNI301 1.7 8.6 0.2 O55 A:WNI301 1.9 8.9 0.2 O53 A:WNI301 1.9 9.4 0.2 O66 A:WNI301 2.0 8.9 0.2 O61 A:WNI301 2.4 9.1 0.2 NI1 A:WNI301 3.3 9.2 0.2 W18 A:WNI301 3.4 8.2 0.2 O78 A:WNI301 3.6 9.1 0.2 P2 A:WNI301 3.6 10.2 0.2 O65 A:WNI301 3.7 10.2 0.2 W21 A:WNI301 3.7 10.1 0.2 W16 A:WNI301 3.7 10.7 0.2 O76 A:WNI301 3.8 10.5 0.2 O67 A:WNI301 3.9 9.8 0.2 O60 A:WNI301 4.0 11.5 0.2 O62 A:WNI301 4.0 10.9 0.2 HG23 A:THR206 4.1 8.3 1.0 O A:HOH568 4.1 17.1 1.0 OD2 A:ASP207 4.2 14.2 1.0 O73 A:WNI301 4.4 10.5 0.2 HG21 A:THR206 4.5 8.3 1.0 O45 A:WNI301 4.5 11.9 0.2 CG2 A:THR206 4.6 6.9 1.0 O52 A:WNI301 4.7 10.6 0.2 O56 A:WNI301 4.7 8.7 0.2 O72 A:WNI301 4.7 8.5 0.2 HG22 A:THR206 4.7 8.3 1.0 O A:HOH679 4.7 22.8 1.0 O57 A:WNI301 4.9 9.3 0.2 O59 A:WNI301 4.9 11.2 0.2 O75 A:WNI301 5.0 10.6 0.2

Tungsten binding site 7 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 7 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:8.2 occ:0.25 W18 A:WNI301 0.0 8.2 0.2 O78 A:WNI301 1.6 9.1 0.2 O56 A:WNI301 1.7 8.7 0.2 O55 A:WNI301 1.9 8.9 0.2 O57 A:WNI301 2.0 9.3 0.2 O67 A:WNI301 2.0 9.8 0.2 O61 A:WNI301 2.3 9.1 0.2 HE2 A:TYR186 3.1 17.2 1.0 NI1 A:WNI301 3.3 9.2 0.2 W17 A:WNI301 3.4 8.9 0.2 HH22 A:ARG188 3.5 13.4 1.0 O77 A:WNI301 3.5 8.6 0.2 P2 A:WNI301 3.6 10.2 0.2 HH21 A:ARG188 3.6 13.4 1.0 O75 A:WNI301 3.7 10.6 0.2 O68 A:WNI301 3.7 10.7 0.2 W19 A:WNI301 3.8 10.3 0.2 W22 A:WNI301 3.8 11.0 0.2 HD2 A:TYR186 3.9 14.8 1.0 CE2 A:TYR186 3.9 14.3 1.0 NH2 A:ARG188 3.9 11.2 1.0 O59 A:WNI301 3.9 11.2 0.2 O66 A:WNI301 3.9 8.9 0.2 O62 A:WNI301 4.0 10.9 0.2 HG2 A:ARG185 4.0 9.5 1.0 HE A:ARG185 4.1 12.6 1.0 CD2 A:TYR186 4.3 12.4 1.0 O A:HOH568 4.4 17.1 1.0 OD2 A:ASP207 4.4 14.2 1.0 O46 A:WNI301 4.5 10.6 0.2 HD2 A:ARG185 4.5 11.5 1.0 O73 A:WNI301 4.5 10.5 0.2 O A:HOH592 4.6 7.2 1.0 HB2 A:ASP184 4.7 8.0 1.0 O58 A:WNI301 4.7 10.4 0.2 O74 A:WNI301 4.7 11.1 0.2 HG21 A:THR206 4.7 8.3 1.0 O54 A:WNI301 4.7 8.6 0.2 NE A:ARG185 4.8 10.5 1.0 HG23 A:THR206 4.8 8.3 1.0 CG A:ARG185 4.8 7.9 1.0 O76 A:WNI301 4.9 10.5 0.2 O53 A:WNI301 4.9 9.4 0.2 CD A:ARG185 4.9 9.6 1.0 O60 A:WNI301 4.9 11.5 0.2 OD2 A:ASP184 5.0 8.2 1.0

Tungsten binding site 8 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 8 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:10.3 occ:0.25 W19 A:WNI301 0.0 10.3 0.2 O58 A:WNI301 1.7 10.4 0.2 O68 A:WNI301 1.8 10.7 0.2 O57 A:WNI301 1.9 9.3 0.2 O47 A:WNI301 1.9 12.1 0.2 O46 A:WNI301 2.0 10.6 0.2 O59 A:WNI301 2.4 11.2 0.2 HE2 A:TYR186 3.3 17.2 1.0 OH A:TYR186 3.3 17.7 1.0 O75 A:WNI301 3.5 10.6 0.2 W14 A:WNI301 3.5 13.6 0.2 W12 A:WNI301 3.5 11.6 0.2 P2 A:WNI301 3.6 10.2 0.2 O43 A:WNI301 3.6 12.6 0.2 O67 A:WNI301 3.7 9.8 0.2 W22 A:WNI301 3.7 11.0 0.2 W18 A:WNI301 3.8 8.2 0.2 O63 A:WNI301 3.8 13.2 0.2 HD2 A:ARG185 3.9 11.5 1.0 O62 A:WNI301 3.9 10.9 0.2 O61 A:WNI301 3.9 9.1 0.2 HH A:TYR186 3.9 21.2 1.0 O A:HOH484 4.0 26.9 1.0 CE2 A:TYR186 4.0 14.3 1.0 CZ A:TYR186 4.2 15.2 1.0 O78 A:WNI301 4.3 9.1 0.2 O69 A:WNI301 4.3 12.3 0.2 HE A:ARG185 4.4 12.6 1.0 O74 A:WNI301 4.5 11.1 0.2 O40 A:WNI301 4.6 11.9 0.2 O56 A:WNI301 4.7 8.7 0.2 O48 A:WNI301 4.7 13.5 0.2 CD A:ARG185 4.7 9.6 1.0 O A:HOH426 4.7 27.3 1.0 NE A:ARG185 4.8 10.5 1.0 O49 A:WNI301 4.9 13.5 0.2 O60 A:WNI301 4.9 11.5 0.2 NI1 A:WNI301 4.9 9.2 0.2 O41 A:WNI301 4.9 11.6 0.2

Tungsten binding site 9 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 9 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:13.2 occ:0.25 W20 A:WNI301 0.0 13.2 0.2 O70 A:WNI301 1.7 13.3 0.2 O64 A:WNI301 1.9 13.5 0.2 O69 A:WNI301 1.9 12.3 0.2 O71 A:WNI301 1.9 11.6 0.2 O63 A:WNI301 2.0 13.2 0.2 O62 A:WNI301 2.4 10.9 0.2 W21 A:WNI301 3.4 10.1 0.2 W22 A:WNI301 3.5 11.0 0.2 O73 A:WNI301 3.5 10.5 0.2 P2 A:WNI301 3.6 10.2 0.2 O49 A:WNI301 3.6 13.5 0.2 W15 A:WNI301 3.7 13.7 0.2 W14 A:WNI301 3.7 13.6 0.2 O65 A:WNI301 3.8 10.2 0.2 O60 A:WNI301 3.9 11.5 0.2 O68 A:WNI301 3.9 10.7 0.2 O59 A:WNI301 3.9 11.2 0.2 O A:HOH628 4.2 26.4 1.0 O51 A:WNI301 4.3 12.1 0.2 O47 A:WNI301 4.4 12.1 0.2 O48 A:WNI301 4.6 13.5 0.2 O74 A:WNI301 4.6 11.1 0.2 O72 A:WNI301 4.6 8.5 0.2 O50 A:WNI301 4.6 13.6 0.2 O A:HOH667 4.7 17.9 1.0 O66 A:WNI301 4.9 8.9 0.2 O61 A:WNI301 4.9 9.1 0.2 O67 A:WNI301 4.9 9.8 0.2

Tungsten binding site 10 out of 22 in the Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 10 of Ni-Substituted Alpha-Keggin Bound to Proteinase K Solved By Mr within 5.0Å range: probe atom residue distance (Å) B Occ A:W301 b:10.1 occ:0.25 W21 A:WNI301 0.0 10.1 0.2 O72 A:WNI301 1.7 8.5 0.2 O66 A:WNI301 1.9 8.9 0.2 O65 A:WNI301 1.9 10.2 0.2 O73 A:WNI301 1.9 10.5 0.2 O71 A:WNI301 2.0 11.6 0.2 O62 A:WNI301 2.4 10.9 0.2 W20 A:WNI301 3.4 13.2 0.2 W22 A:WNI301 3.4 11.0 0.2 O53 A:WNI301 3.5 9.4 0.2 P2 A:WNI301 3.6 10.2 0.2 O69 A:WNI301 3.6 12.3 0.2 W16 A:WNI301 3.6 10.7 0.2 W17 A:WNI301 3.7 8.9 0.2 O61 A:WNI301 3.8 9.1 0.2 O64 A:WNI301 3.9 13.5 0.2 O67 A:WNI301 3.9 9.8 0.2 O60 A:WNI301 3.9 11.5 0.2 O A:HOH680 4.1 23.7 1.0 O51 A:WNI301 4.3 12.1 0.2 O55 A:WNI301 4.3 8.9 0.2 O54 A:WNI301 4.6 8.6 0.2 O52 A:WNI301 4.6 10.6 0.2 O74 A:WNI301 4.7 11.1 0.2 O70 A:WNI301 4.7 13.3 0.2 O63 A:WNI301 4.9 13.2 0.2 O59 A:WNI301 4.9 11.2 0.2 O68 A:WNI301 4.9 10.7 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