Manganese in PDB 8q40: Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate

The structure of Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate, PDB code: 8q40 was solved by K.Jungfer, A.Sigg, M.Jinek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.12 / 2.21
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.696, 79.062, 94.579, 90, 95.36, 90
R / Rfree (%)	19.6 / 23.6

The binding sites of Manganese atom in the Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate (pdb code 8q40). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 5 binding sites of Manganese where determined in the Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate, PDB code: 8q40:
Jump to Manganese binding site number: 1; 2; 3; 4; 5;

Manganese binding site 1 out of 5 in the Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate


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 CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn501 b:45.0 occ:1.00 O A:LEU357 2.1 37.1 1.0 O A:HOH608 2.2 44.4 1.0 OD2 A:ASP343 2.3 39.1 1.0 O A:HOH643 2.3 35.8 1.0 O A:HOH603 2.3 49.7 1.0 MN D:MN101 2.8 79.0 1.0 CG A:ASP343 3.2 40.9 1.0 C A:LEU357 3.3 35.2 1.0 OD1 A:ASP343 3.4 41.5 1.0 N A:LEU357 3.8 39.1 1.0 CA A:LEU357 4.0 38.0 1.0 NZ A:LYS369 4.1 60.8 1.0 OE2 A:GLU304 4.1 43.5 1.0 O A:HOH650 4.3 46.0 1.0 CB A:LEU357 4.3 37.7 1.0 OP2 D:DC2 4.3 86.8 1.0 N A:THR358 4.4 42.1 1.0 O A:HOH670 4.5 38.2 1.0 CB A:ASP343 4.5 35.5 1.0 O D:HOH201 4.6 41.8 1.0 OG A:SER356 4.6 32.7 1.0 CA A:THR358 4.7 44.0 1.0 O5' D:DC2 4.7 81.7 1.0 CB A:THR358 4.9 45.3 1.0 C5' D:DC2 4.9 81.1 1.0 C A:SER356 4.9 34.6 1.0 CE A:LYS369 4.9 48.4 1.0 OP2 D:DA3 4.9 79.7 1.0 P D:DC2 4.9 83.5 1.0

Manganese binding site 2 out of 5 in the Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate


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 CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn502 b:57.4 occ:1.00 NE2 A:HIS168 2.5 69.6 1.0 OD1 A:ASP166 2.6 43.8 1.0 CE1 A:HIS168 3.4 69.8 1.0 CD2 A:HIS168 3.5 64.7 1.0 CG A:ASP166 3.8 51.0 1.0 OD2 A:ASP166 4.4 50.4 1.0 ND1 A:HIS168 4.6 66.5 1.0 CG A:HIS168 4.7 67.7 1.0 CA A:ASP166 4.8 46.1 1.0 CB A:ASP166 4.9 45.9 1.0

Manganese binding site 3 out of 5 in the Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn501 b:76.7 occ:1.00 OD1 B:ASP343 2.3 48.6 1.0 OE1 B:GLU341 2.4 71.5 1.0 OP2 C:DC2 2.7 77.8 1.0 OP1 C:DC2 2.8 78.2 1.0 O B:HOH661 3.1 52.0 1.0 P C:DC2 3.1 84.0 1.0 CD B:GLU341 3.2 67.4 1.0 OE2 B:GLU304 3.2 48.0 1.0 CG B:ASP343 3.3 43.4 1.0 OE2 B:GLU341 3.4 64.3 1.0 MN B:MN502 3.4 44.3 1.0 OD2 B:ASP343 3.7 42.2 1.0 O B:HOH619 3.7 60.1 1.0 O5' C:DC2 4.1 77.0 1.0 NZ B:LYS301 4.2 65.8 1.0 O B:HOH667 4.2 47.4 1.0 O B:HOH648 4.3 37.8 1.0 CD B:GLU304 4.4 44.5 1.0 O B:HOH618 4.4 52.5 1.0 C5' C:DC2 4.4 77.0 1.0 O3' C:DT1 4.5 92.2 1.0 O B:HOH680 4.5 43.9 1.0 O C:HOH101 4.6 47.8 1.0 CB B:ASP343 4.6 40.9 1.0 CG B:GLU341 4.7 55.4 1.0 CA B:ASP343 4.8 44.6 1.0 N B:ASP343 4.9 43.2 1.0 OE1 B:GLU304 4.9 49.0 1.0

Manganese binding site 4 out of 5 in the Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn502 b:44.3 occ:1.00 O C:HOH101 2.2 47.8 1.0 O B:LEU357 2.2 42.2 1.0 O B:HOH667 2.2 47.4 1.0 O B:HOH648 2.2 37.8 1.0 OD2 B:ASP343 2.3 42.2 1.0 OP2 C:DC2 3.0 77.8 1.0 CG B:ASP343 3.2 43.4 1.0 C B:LEU357 3.3 40.5 1.0 OD1 B:ASP343 3.4 48.6 1.0 MN B:MN501 3.4 76.7 1.0 N B:LEU357 3.7 37.9 1.0 O5' C:DC2 3.9 77.0 1.0 CA B:LEU357 3.9 39.2 1.0 OE2 B:GLU304 4.0 48.0 1.0 P C:DC2 4.0 84.0 1.0 O B:HOH618 4.2 52.5 1.0 CB B:LEU357 4.2 37.6 1.0 OP2 C:DA3 4.4 75.3 1.0 C5' C:DC2 4.4 77.0 1.0 N B:THR358 4.4 43.7 1.0 O B:HOH637 4.5 38.6 1.0 O B:HOH680 4.5 43.9 1.0 O B:HOH661 4.6 52.0 1.0 OG B:SER356 4.6 39.7 1.0 CB B:ASP343 4.6 40.9 1.0 NZ B:LYS369 4.7 50.9 1.0 OP1 C:DC2 4.7 78.2 1.0 CA B:THR358 4.7 42.6 1.0 C B:SER356 4.9 38.1 1.0 CD B:GLU304 4.9 44.5 1.0

Manganese binding site 5 out of 5 in the Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Crystal Structure of CA4 Activated CAN2 in Complex with A Cleaved Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn101 b:79.0 occ:1.00 OP2 D:DC2 2.3 86.8 1.0 P D:DC2 2.7 83.5 1.0 OP1 D:DC2 2.8 82.0 1.0 MN A:MN501 2.8 45.0 1.0 OD1 A:ASP343 3.1 41.5 1.0 O5' D:DC2 3.3 81.7 1.0 O A:HOH603 3.3 49.7 1.0 O A:HOH608 3.4 44.4 1.0 O A:HOH604 3.5 51.6 1.0 OE2 A:GLU304 3.7 43.5 1.0 C5' D:DC2 3.7 81.1 1.0 O A:HOH643 3.8 35.8 1.0 OD2 A:ASP343 3.9 39.1 1.0 CG A:ASP343 3.9 40.9 1.0 O A:HOH650 4.0 46.0 1.0 O3' D:DT1 4.3 92.7 1.0 O A:HOH629 4.4 55.2 1.0 OE1 A:GLU341 4.7 71.2 1.0 CD A:GLU304 4.9 40.7 1.0 O A:LEU357 4.9 37.1 1.0 O A:HOH670 5.0 38.2 1.0

K.Jungfer, A.Sigg, M.Jinek. Substrate Selectivity and Catalytic Activation of the Type III Crispr-Associated Ancillary Nuclease CAN2 To Be Published.