Iron in PDB 4qqx: Crystal Structure of T. Fusca CAS3-Atp

The structure of Crystal Structure of T. Fusca CAS3-Atp, PDB code: 4qqx was solved by A.Ke, Y.Huo, K.H.Nam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.98 / 3.34
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	87.250, 222.807, 125.087, 90.00, 104.10, 90.00
R / Rfree (%)	17.2 / 22.7

The binding sites of Iron atom in the Crystal Structure of T. Fusca CAS3-Atp (pdb code 4qqx). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of T. Fusca CAS3-Atp, PDB code: 4qqx:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Crystal Structure of T. Fusca CAS3-Atp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of T. Fusca CAS3-Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1001 b:79.8 occ:1.00 OD1 A:ASP84 2.0 91.4 1.0 NE2 A:HIS115 2.2 67.9 1.0 NE2 A:HIS150 2.2 74.1 1.0 OP1 B:DA12 2.2 83.8 1.0 NE2 A:HIS149 2.4 78.3 1.0 CG A:ASP84 3.0 91.3 1.0 CD2 A:HIS150 3.0 75.5 1.0 CD2 A:HIS115 3.0 73.2 1.0 CD2 A:HIS149 3.1 77.8 1.0 CE1 A:HIS115 3.2 70.9 1.0 CE1 A:HIS150 3.3 78.7 1.0 OD2 A:ASP84 3.4 90.4 1.0 CE1 A:HIS149 3.5 77.8 1.0 P B:DA12 3.7 0.1 1.0 FE A:FE1002 3.8 73.6 1.0 OD2 A:ASP215 3.9 77.9 1.0 O5' B:DA12 4.1 93.8 1.0 CD2 A:HIS83 4.1 76.4 1.0 CE A:LYS87 4.2 75.9 1.0 CG A:HIS115 4.2 73.2 1.0 ND1 A:HIS115 4.2 69.6 1.0 CG A:HIS150 4.3 72.6 1.0 ND1 A:HIS150 4.3 75.7 1.0 CG A:HIS149 4.4 72.7 1.0 CB A:ASP84 4.4 88.6 1.0 NZ A:LYS87 4.4 84.0 1.0 NE2 A:HIS83 4.5 80.0 1.0 ND1 A:HIS149 4.5 73.9 1.0 OP2 B:DA12 4.6 0.1 1.0 O3' B:DA11 4.8 95.0 1.0 CA A:ASP84 4.8 91.5 1.0

Iron binding site 2 out of 8 in the Crystal Structure of T. Fusca CAS3-Atp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of T. Fusca CAS3-Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1002 b:73.6 occ:1.00 OD2 A:ASP84 1.8 90.4 1.0 NE2 A:HIS37 2.1 77.2 1.0 OD2 A:ASP215 2.2 77.9 1.0 OD1 A:ASP215 2.3 85.4 1.0 NE2 A:HIS83 2.3 80.0 1.0 CG A:ASP215 2.5 81.9 1.0 OP2 B:DA12 2.7 0.1 1.0 OP1 B:DA12 2.7 83.8 1.0 CD2 A:HIS37 2.9 76.0 1.0 CG A:ASP84 2.9 91.3 1.0 P B:DA12 3.1 0.1 1.0 CD2 A:HIS83 3.2 76.4 1.0 CE1 A:HIS37 3.3 82.8 1.0 CE1 A:HIS83 3.3 81.7 1.0 OD1 A:ASP84 3.4 91.4 1.0 FE A:FE1001 3.8 79.8 1.0 NZ A:LYS87 4.0 84.0 1.0 CB A:ASP215 4.0 68.7 1.0 CB A:ASP84 4.1 88.6 1.0 CG A:HIS37 4.2 81.9 1.0 O3' B:DA11 4.3 95.0 1.0 ND1 A:HIS37 4.3 84.4 1.0 NZ A:LYS23 4.3 91.4 1.0 CG A:HIS83 4.4 75.5 1.0 O5' B:DA12 4.4 93.8 1.0 ND1 A:HIS83 4.4 76.3 1.0 C3' B:DA11 4.5 92.6 1.0 OG A:SER219 4.8 82.3 1.0 CE A:LYS87 4.8 75.9 1.0 NE2 A:HIS149 4.9 78.3 1.0 CA A:ASP215 5.0 75.7 1.0 CD2 A:HIS149 5.0 77.8 1.0

Iron binding site 3 out of 8 in the Crystal Structure of T. Fusca CAS3-Atp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of T. Fusca CAS3-Atp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1001 b:77.2 occ:1.00 NE2 C:HIS149 2.0 69.1 1.0 NE2 C:HIS150 2.1 72.0 1.0 OD1 C:ASP84 2.2 89.2 1.0 NE2 C:HIS115 2.2 85.2 1.0 OP1 D:DA12 2.6 87.9 1.0 CE1 C:HIS149 2.7 69.8 1.0 CE1 C:HIS150 3.1 78.1 1.0 CD2 C:HIS150 3.1 66.8 1.0 CG C:ASP84 3.1 89.2 1.0 CD2 C:HIS149 3.1 71.0 1.0 CD2 C:HIS115 3.2 87.1 1.0 CE1 C:HIS115 3.2 88.9 1.0 OD2 C:ASP84 3.3 86.2 1.0 FE C:FE1002 3.7 82.1 1.0 OD2 C:ASP215 3.8 90.9 1.0 ND1 C:HIS149 3.9 69.0 1.0 P D:DA12 4.0 95.3 1.0 CG C:HIS149 4.1 68.3 1.0 ND1 C:HIS150 4.2 74.1 1.0 O5' D:DA12 4.2 91.0 1.0 CG C:HIS150 4.2 66.3 1.0 ND1 C:HIS115 4.3 83.2 1.0 CG C:HIS115 4.3 85.3 1.0 CD2 C:HIS83 4.3 80.5 1.0 CE C:LYS87 4.5 78.0 1.0 NE2 C:HIS83 4.5 87.5 1.0 CB C:ASP84 4.5 87.1 1.0 NZ C:LYS87 4.5 75.6 1.0 CG C:ASP215 4.9 94.9 1.0 CA C:ASP84 4.9 84.2 1.0 O C:HIS83 4.9 83.9 1.0 O3' D:DA11 5.0 0.3 1.0 C3' D:DA11 5.0 97.1 1.0

Iron binding site 4 out of 8 in the Crystal Structure of T. Fusca CAS3-Atp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of T. Fusca CAS3-Atp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1002 b:82.1 occ:1.00 OD2 C:ASP84 1.9 86.2 1.0 OD1 C:ASP215 2.2 97.5 1.0 NE2 C:HIS37 2.2 93.6 1.0 NE2 C:HIS83 2.4 87.5 1.0 OD2 C:ASP215 2.5 90.9 1.0 OP1 D:DA12 2.5 87.9 1.0 CG C:ASP215 2.7 94.9 1.0 CG C:ASP84 3.0 89.2 1.0 CD2 C:HIS37 3.2 89.1 1.0 CE1 C:HIS37 3.2 97.4 1.0 CE1 C:HIS83 3.3 88.2 1.0 CD2 C:HIS83 3.4 80.5 1.0 P D:DA12 3.4 95.3 1.0 OP2 D:DA12 3.5 89.4 1.0 OD1 C:ASP84 3.5 89.2 1.0 FE C:FE1001 3.7 77.2 1.0 NZ C:LYS87 3.7 75.6 1.0 CB C:ASP84 4.1 87.1 1.0 CB C:ASP215 4.2 86.7 1.0 ND1 C:HIS37 4.3 94.0 1.0 CG C:HIS37 4.3 89.8 1.0 ND1 C:HIS83 4.4 85.9 1.0 NE2 C:HIS149 4.4 69.1 1.0 O3' D:DA11 4.4 0.3 1.0 CG C:HIS83 4.5 82.0 1.0 C3' D:DA11 4.6 97.1 1.0 O5' D:DA12 4.7 91.0 1.0 CE C:LYS87 4.8 78.0 1.0 NZ C:LYS23 4.8 88.5 1.0 CD2 C:HIS149 4.9 71.0 1.0 OG C:SER219 4.9 97.7 1.0 CA C:ASP215 5.0 87.9 1.0

Iron binding site 5 out of 8 in the Crystal Structure of T. Fusca CAS3-Atp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of T. Fusca CAS3-Atp within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1001 b:80.1 occ:1.00 OD1 E:ASP84 2.0 74.5 1.0 OP1 F:DA12 2.1 83.8 1.0 NE2 E:HIS150 2.1 80.3 1.0 NE2 E:HIS115 2.1 77.1 1.0 NE2 E:HIS149 2.2 71.5 1.0 CG E:ASP84 3.0 75.2 1.0 CD2 E:HIS150 3.0 82.4 1.0 CD2 E:HIS115 3.0 76.7 1.0 CE1 E:HIS150 3.2 82.9 1.0 CE1 E:HIS149 3.2 69.6 1.0 CD2 E:HIS149 3.2 68.7 1.0 CE1 E:HIS115 3.2 81.0 1.0 OD2 E:ASP84 3.3 75.5 1.0 P F:DA12 3.5 91.9 1.0 FE E:FE1002 3.6 70.7 1.0 NZ E:LYS87 3.7 89.1 1.0 OD2 E:ASP215 3.9 71.9 1.0 O5' F:DA12 4.0 82.2 1.0 CD2 E:HIS83 4.1 76.5 1.0 CG E:HIS150 4.2 80.1 1.0 CG E:HIS115 4.2 70.3 1.0 ND1 E:HIS150 4.2 79.2 1.0 ND1 E:HIS115 4.3 78.6 1.0 ND1 E:HIS149 4.3 69.0 1.0 CE E:LYS87 4.3 92.5 1.0 CG E:HIS149 4.3 68.3 1.0 CB E:ASP84 4.4 71.9 1.0 NE2 E:HIS83 4.4 72.8 1.0 O3' F:DA11 4.5 76.0 1.0 OP2 F:DA12 4.6 88.3 1.0 CA E:ASP84 4.8 70.9 1.0 CG E:ASP215 5.0 69.3 1.0 C3' F:DA11 5.0 69.2 1.0

Iron binding site 6 out of 8 in the Crystal Structure of T. Fusca CAS3-Atp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of T. Fusca CAS3-Atp within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1002 b:70.7 occ:1.00 OD2 E:ASP84 1.8 75.5 1.0 NE2 E:HIS37 2.0 76.0 1.0 NE2 E:HIS83 2.2 72.8 1.0 OD1 E:ASP215 2.4 74.4 1.0 OD2 E:ASP215 2.6 71.9 1.0 OP1 F:DA12 2.7 83.8 1.0 OP2 F:DA12 2.8 88.3 1.0 CG E:ASP215 2.8 69.3 1.0 CD2 E:HIS37 2.9 74.1 1.0 CG E:ASP84 2.9 75.2 1.0 CE1 E:HIS37 3.1 79.3 1.0 CD2 E:HIS83 3.1 76.5 1.0 CE1 E:HIS83 3.1 72.6 1.0 P F:DA12 3.2 91.9 1.0 OD1 E:ASP84 3.5 74.5 1.0 FE E:FE1001 3.6 80.1 1.0 NZ E:LYS87 3.8 89.1 1.0 CG E:HIS37 4.1 74.7 1.0 CB E:ASP84 4.1 71.9 1.0 ND1 E:HIS37 4.1 81.3 1.0 ND1 E:HIS83 4.2 75.4 1.0 CG E:HIS83 4.3 71.7 1.0 CB E:ASP215 4.3 54.7 1.0 O3' F:DA11 4.3 76.0 1.0 O5' F:DA12 4.3 82.2 1.0 NZ E:LYS23 4.6 75.5 1.0 C3' F:DA11 4.6 69.2 1.0 NE2 E:HIS149 4.6 71.5 1.0 OG E:SER219 4.7 66.6 1.0 CD2 E:HIS149 4.8 68.7 1.0

Iron binding site 7 out of 8 in the Crystal Structure of T. Fusca CAS3-Atp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of T. Fusca CAS3-Atp within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe1001 b:77.2 occ:1.00 OD1 G:ASP84 2.2 73.8 1.0 NE2 G:HIS150 2.2 86.3 1.0 NE2 G:HIS115 2.2 71.7 1.0 OP1 H:DA12 2.3 92.5 1.0 NE2 G:HIS149 2.3 80.4 1.0 CD2 G:HIS150 3.1 88.3 1.0 CG G:ASP84 3.1 71.3 1.0 CE1 G:HIS115 3.2 83.4 1.0 CE1 G:HIS150 3.2 90.8 1.0 CD2 G:HIS115 3.3 70.8 1.0 CD2 G:HIS149 3.3 80.9 1.0 CE1 G:HIS149 3.3 74.7 1.0 OD2 G:ASP84 3.3 73.0 1.0 FE G:FE1002 3.7 79.1 1.0 P H:DA12 3.7 95.3 1.0 NZ G:LYS87 3.8 67.8 1.0 OD2 G:ASP215 3.8 77.1 1.0 CD2 G:HIS83 4.0 81.1 1.0 CE G:LYS87 4.1 72.6 1.0 O5' H:DA12 4.2 92.1 1.0 CG G:HIS150 4.3 83.2 1.0 NE2 G:HIS83 4.3 81.1 1.0 ND1 G:HIS150 4.3 86.2 1.0 ND1 G:HIS115 4.3 77.6 1.0 CG G:HIS115 4.4 70.7 1.0 ND1 G:HIS149 4.4 73.7 1.0 CG G:HIS149 4.4 76.3 1.0 CB G:ASP84 4.5 67.0 1.0 OP2 H:DA12 4.6 95.4 1.0 O3' H:DA11 4.7 89.9 1.0 CG G:ASP215 4.9 76.8 1.0 CA G:ASP84 4.9 70.9 1.0

Iron binding site 8 out of 8 in the Crystal Structure of T. Fusca CAS3-Atp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of T. Fusca CAS3-Atp within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe1002 b:79.1 occ:1.00 OD2 G:ASP84 1.9 73.0 1.0 NE2 G:HIS83 2.0 81.1 1.0 OD1 G:ASP215 2.2 78.5 1.0 NE2 G:HIS37 2.3 91.3 1.0 OD2 G:ASP215 2.4 77.1 1.0 CG G:ASP215 2.6 76.8 1.0 OP1 H:DA12 2.8 92.5 1.0 CG G:ASP84 2.9 71.3 1.0 CE1 G:HIS83 2.9 84.3 1.0 OP2 H:DA12 3.0 95.4 1.0 CD2 G:HIS83 3.0 81.1 1.0 CD2 G:HIS37 3.1 89.1 1.0 CE1 G:HIS37 3.3 96.9 1.0 P H:DA12 3.4 95.3 1.0 OD1 G:ASP84 3.4 73.8 1.0 NZ G:LYS87 3.6 67.8 1.0 FE G:FE1001 3.7 77.2 1.0 ND1 G:HIS83 4.0 83.4 1.0 CB G:ASP84 4.1 67.0 1.0 CG G:HIS83 4.1 79.8 1.0 CB G:ASP215 4.2 73.9 1.0 CG G:HIS37 4.3 92.3 1.0 ND1 G:HIS37 4.4 95.9 1.0 O3' H:DA11 4.5 89.9 1.0 O5' H:DA12 4.5 92.1 1.0 C3' H:DA11 4.7 93.2 1.0 NE2 G:HIS149 4.8 80.4 1.0 CE G:LYS87 4.9 72.6 1.0 OG G:SER219 4.9 0.3 1.0 CA G:ASP215 5.0 72.7 1.0 NZ G:LYS23 5.0 86.4 1.0

Y.Huo, K.H.Nam, F.Ding, H.Lee, L.Wu, Y.Xiao, M.D.Farchione, S.Zhou, K.Rajashankar, I.Kurinov, R.Zhang, A.Ke. Structures of Crispr CAS3 Offer Mechanistic Insights Into Cascade-Activated Dna Unwinding and Degradation. Nat.Struct.Mol.Biol. V. 21 771 2014.
ISSN: ISSN 1545-9993
PubMed: 25132177
DOI: 10.1038/NSMB.2875