Potassium in PDB 7qr1: SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate

The structure of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate, PDB code: 7qr1 was solved by M.Pacesa, M.Jinek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.54 / 2.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	178.42, 66.795, 187.24, 90, 111.41, 90
R / Rfree (%)	20.6 / 23.1

The structure of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Potassium atom in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate (pdb code 7qr1). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 14 binding sites of Potassium where determined in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate, PDB code: 7qr1:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Potassium binding site 1 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:K103 b:69.0 occ:1.00 OG1 B:THR1102 2.7 47.5 1.0 O B:HOH1523 2.8 60.7 1.0 O4 A:U66 2.9 50.5 1.0 OP2 A:A65 3.0 42.6 1.0 O A:HOH274 3.0 53.4 1.0 O A:HOH243 3.3 53.4 1.0 CG2 B:THR1102 3.7 44.3 1.0 CB B:THR1102 3.8 45.4 1.0 C4 A:U66 3.8 50.9 1.0 C5 A:U66 4.0 50.8 1.0 OP1 A:U64 4.2 48.3 1.0 P A:A65 4.3 42.7 1.0 N4 A:C67 4.3 48.5 1.0 O B:VAL1100 4.6 47.3 1.0 O B:HOH1601 4.8 64.8 1.0 N B:THR1102 4.8 43.0 1.0 OP1 A:A65 4.8 37.0 1.0 N7 A:A65 4.8 48.7 1.0 CA B:THR1102 4.9 42.4 1.0 OP2 A:U64 4.9 40.4 1.0 O5' A:A65 5.0 42.0 1.0 P A:U64 5.0 44.3 1.0

Potassium binding site 2 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:K104 b:75.1 occ:1.00 O A:HOH220 2.8 56.0 1.0 O4' A:A68 2.8 57.4 1.0 O B:GLN1350 2.9 52.3 1.0 O A:HOH231 2.9 53.4 1.0 O B:HOH1600 3.1 69.7 1.0 O B:HOH1623 3.1 60.1 1.0 O B:HOH1685 3.2 74.5 1.0 C1' A:A68 3.3 58.9 1.0 C4' A:A68 3.9 54.4 1.0 C B:GLN1350 4.0 52.1 1.0 OG1 B:THR1098 4.1 46.1 1.0 N9 A:A68 4.1 62.1 1.0 O A:HOH240 4.2 53.4 1.0 O5' A:A68 4.3 50.2 1.0 O B:SER1351 4.4 52.1 1.0 O2' A:A68 4.5 59.2 1.0 C2' A:A68 4.5 58.7 1.0 C8 A:A68 4.5 61.9 1.0 OP1 A:A68 4.5 52.3 1.0 C5' A:A68 4.7 50.8 1.0 N B:GLN1350 4.7 52.2 1.0 C B:SER1351 4.7 49.7 1.0 CG2 B:THR1098 4.7 44.3 1.0 N B:THR1098 4.7 45.5 1.0 OP2 A:A68 4.7 51.2 1.0 P A:A68 4.7 51.1 1.0 CA B:GLN1350 4.7 52.0 1.0 CB B:GLN1350 4.8 51.4 1.0 CB B:THR1098 4.9 46.5 1.0 CG1 B:VAL1095 5.0 41.4 1.0 N B:SER1351 5.0 52.5 1.0 C3' A:A68 5.0 56.8 1.0

Potassium binding site 3 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:K105 b:73.0 occ:1.00 O A:HOH246 2.8 73.2 1.0 O A:HOH229 2.8 63.2 1.0 O A:HOH292 2.9 65.9 1.0 O A:HOH257 2.9 58.4 1.0 OP2 A:G21 3.1 52.4 1.0 OP1 A:G21 3.9 54.5 1.0 P A:G21 4.0 53.2 1.0 O A:HOH205 4.1 70.5 1.0 OP2 A:U45 4.3 56.5 1.0 CB B:ARG403 4.5 52.5 1.0 MG A:MG101 4.5 68.4 1.0 O A:HOH244 4.6 68.1 1.0 O5' A:G21 5.0 51.0 1.0 OP2 A:A46 5.0 46.9 1.0

Potassium binding site 4 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:K106 b:90.9 occ:1.00 NH2 B:ARG1171 3.6 51.7 1.0 N3 A:U66 3.6 50.8 1.0 O A:HOH230 3.7 68.6 1.0 NH1 B:ARG1171 3.8 51.1 1.0 O4 A:U66 4.0 50.5 1.0 CZ B:ARG1171 4.1 51.4 1.0 C4 A:U66 4.3 50.9 1.0 O2 A:U66 4.4 53.9 1.0 C2 A:U66 4.4 51.5 1.0 N3 A:C67 4.4 50.0 1.0 C2 A:C67 4.5 49.1 1.0 O B:HOH1680 4.6 56.0 1.0 CB B:VAL1100 4.7 47.3 1.0 O2 A:C67 4.7 49.5 1.0 CG1 B:VAL1100 4.8 49.8 1.0 C4 A:C67 4.8 50.1 1.0 N1 A:C67 4.9 49.0 1.0 CG2 B:THR1102 5.0 44.3 1.0

Potassium binding site 5 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:K107 b:104.1 occ:1.00 O A:HOH264 2.8 60.8 1.0 O A:HOH294 2.9 68.8 1.0 O4 C:DT12 3.0 64.0 1.0 O C:HOH101 3.0 69.9 1.0 O4 A:U9 3.1 68.1 1.0 O C:HOH105 3.3 61.4 1.0 O6 C:DG11 3.7 52.2 1.0 N4 A:C8 3.7 49.4 1.0 C4 C:DT12 4.1 63.0 1.0 C4 A:U9 4.2 66.7 1.0 C6 C:DG11 4.5 49.4 1.0 C4 A:C8 4.6 51.1 1.0 N3 C:DT12 4.7 62.0 1.0 C5 A:U9 4.7 65.6 1.0 N7 C:DG11 4.8 48.1 1.0 N4 A:C10 4.8 50.8 1.0 C5 A:C8 4.9 51.9 1.0 C5 C:DG11 5.0 47.6 1.0

Potassium binding site 6 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:K108 b:118.5 occ:1.00 O6 A:G15 2.7 44.4 1.0 O C:HOH111 2.9 61.3 1.0 O B:HOH1507 3.1 57.2 1.0 O A:HOH234 3.3 53.4 1.0 C6 A:G15 3.5 42.2 1.0 NH2 B:ARG63 3.6 53.6 1.0 O6 A:G16 3.6 46.8 1.0 N7 A:G15 3.7 39.8 1.0 C5 A:G15 3.9 39.3 1.0 CD2 B:LEU64 3.9 39.3 1.0 C6 A:G16 4.5 43.9 1.0 OG1 B:THR67 4.6 66.5 1.0 N7 A:G16 4.6 42.1 1.0 N4 C:DC6 4.6 47.8 1.0 O B:HOH1632 4.7 53.4 1.0 N1 A:G15 4.7 41.0 1.0 CZ B:ARG63 4.9 49.8 1.0 C8 A:G15 4.9 39.8 1.0 N4 C:DC5 4.9 46.4 1.0 C5 A:G16 4.9 42.3 1.0 CG2 B:THR67 5.0 55.7 1.0

Potassium binding site 7 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 7 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:K109 b:117.7 occ:1.00 O B:HOH1522 3.0 74.0 1.0 O4 A:U45 3.0 47.9 1.0 O6 A:G27 3.2 64.3 1.0 O B:HOH1638 3.3 56.3 1.0 N6 A:A26 3.9 46.3 1.0 C4 A:U45 4.1 49.6 1.0 C6 A:G27 4.1 59.5 1.0 OP1 A:U44 4.2 71.7 1.0 O A:HOH276 4.3 59.8 1.0 N1 A:G27 4.4 55.6 1.0 C5 A:U45 4.8 48.7 1.0 O A:HOH261 4.9 59.6 1.0

Potassium binding site 8 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 8 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:K1401 b:64.7 occ:1.00 O B:TYR656 2.9 51.9 1.0 O B:HOH1592 2.9 81.3 1.0 O B:PHE626 2.9 61.6 1.0 O B:THR624 3.0 51.8 1.0 O B:LEU623 3.1 47.9 1.0 O C:HOH109 3.3 67.1 1.0 C B:PHE626 3.6 60.8 1.0 C B:THR624 3.7 50.5 1.0 OP1 C:DG8 3.8 64.3 1.0 CA B:THR624 4.0 47.4 1.0 C B:TYR656 4.0 52.1 1.0 CA B:GLU627 4.2 61.1 1.0 N B:GLU627 4.2 61.4 1.0 C B:LEU623 4.2 45.7 1.0 O B:HOH1659 4.2 58.5 1.0 CB B:GLU627 4.3 62.3 1.0 N B:PHE626 4.4 59.9 1.0 N B:TYR656 4.5 59.5 1.0 N B:THR624 4.6 47.7 1.0 CG B:GLU627 4.6 65.9 1.0 CA B:PHE626 4.6 60.8 1.0 CB B:ARG655 4.6 72.4 1.0 N B:LEU625 4.7 52.4 1.0 C B:LEU625 4.7 56.1 1.0 CG B:ARG655 4.8 77.0 1.0 N B:THR657 4.9 50.7 1.0 CA B:TYR656 4.9 53.7 1.0 CA B:THR657 4.9 49.0 1.0

Potassium binding site 9 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 9 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:K1402 b:82.8 occ:1.00 O B:TYR362 2.8 58.6 1.0 O B:ALA367 3.0 58.0 1.0 O B:GLY365 3.0 82.1 1.0 O B:HOH1610 3.1 67.6 1.0 C B:TYR362 3.5 59.9 1.0 O B:GLY361 3.6 63.7 1.0 NZ B:LYS401 3.8 46.6 1.0 O B:HOH1597 3.8 53.4 1.0 C B:GLY365 3.8 80.0 1.0 N B:ALA367 3.9 64.7 1.0 C B:ALA367 4.0 58.6 1.0 C B:GLY366 4.1 67.9 1.0 CA B:TYR362 4.1 61.0 1.0 CA B:GLY366 4.2 71.8 1.0 N B:GLY366 4.3 75.8 1.0 O B:HOH1516 4.3 53.4 1.0 N B:ILE363 4.4 60.0 1.0 O B:ILE363 4.4 65.3 1.0 C B:ILE363 4.5 63.3 1.0 OP1 A:U22 4.5 59.6 1.0 CA B:ALA367 4.5 61.4 1.0 N B:GLY365 4.6 79.0 1.0 C B:GLY361 4.6 64.4 1.0 CA B:ILE363 4.7 60.1 1.0 O B:GLY366 4.7 67.2 1.0 CA B:GLY365 4.8 78.5 1.0 N B:TYR362 4.8 62.7 1.0 N B:ASP364 4.9 65.5 1.0

Potassium binding site 10 out of 14 in the SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 10 of SPCAS9 Bound to Trac Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:K1403 b:67.5 occ:1.00 O B:PHE643 2.8 77.3 1.0 O B:HOH1660 2.9 60.8 1.0 O B:HOH1526 3.1 60.3 1.0 O B:ALA640 3.1 59.6 1.0 C B:PHE643 3.8 77.0 1.0 OD1 B:ASP645 4.2 104.6 1.0 CA B:ASP644 4.2 89.2 1.0 C B:ALA640 4.3 58.8 1.0 O B:HIS641 4.4 52.5 1.0 N B:ASP644 4.4 82.2 1.0 CA B:HIS641 4.5 56.8 1.0 C B:HIS641 4.5 55.8 1.0 C B:ASP644 4.6 91.4 1.0 N B:ASP645 4.6 91.9 1.0 N B:PHE643 4.8 66.6 1.0 N B:HIS641 4.9 57.5 1.0 CA B:PHE643 5.0 71.6 1.0

M.Pacesa, C.H.Lin, A.Clery, A.Saha, P.R.Arantes, K.Bargsten, M.J.Irby, F.H.Allain, G.Palermo, P.Cameron, P.D.Donohoue, M.Jinek. Structural Basis For CAS9 Off-Target Activity. Cell V. 185 4067 2022.
ISSN: ISSN 1097-4172
PubMed: 36306733
DOI: 10.1016/J.CELL.2022.09.026