Iron in PDB 4qqz: Crystal Structure of T. Fusca CAS3-Amppnp

The structure of Crystal Structure of T. Fusca CAS3-Amppnp, PDB code: 4qqz 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)	50.11 / 2.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	86.917, 222.064, 124.898, 90.00, 104.29, 90.00
R / Rfree (%)	18.2 / 23.4

The binding sites of Iron atom in the Crystal Structure of T. Fusca CAS3-Amppnp (pdb code 4qqz). 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-Amppnp, PDB code: 4qqz:
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-Amppnp


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-Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1001 b:28.4 occ:1.00 OD1 A:ASP84 2.1 28.1 1.0 OP1 B:DA12 2.2 25.1 1.0 NE2 A:HIS149 2.3 22.1 1.0 NE2 A:HIS115 2.3 18.5 1.0 NE2 A:HIS150 2.3 26.3 1.0 CG A:ASP84 3.0 25.3 1.0 CD2 A:HIS149 3.1 21.2 1.0 CE1 A:HIS150 3.2 21.5 1.0 CD2 A:HIS115 3.2 21.6 1.0 OD2 A:ASP84 3.2 28.2 1.0 CE1 A:HIS115 3.3 23.8 1.0 CE1 A:HIS149 3.3 21.1 1.0 CD2 A:HIS150 3.3 22.0 1.0 FE A:FE1002 3.5 24.6 1.0 P B:DA12 3.6 35.0 1.0 OD2 A:ASP215 3.9 34.5 1.0 CD2 A:HIS83 3.9 22.2 1.0 NE2 A:HIS83 4.1 22.1 1.0 CE A:LYS87 4.2 27.7 1.0 OP2 B:DA12 4.2 35.2 1.0 NZ A:LYS87 4.3 27.9 1.0 ND1 A:HIS150 4.3 22.7 1.0 CG A:HIS149 4.3 20.4 1.0 ND1 A:HIS115 4.4 23.0 1.0 ND1 A:HIS149 4.4 21.1 1.0 CG A:HIS115 4.4 25.6 1.0 CG A:HIS150 4.4 21.2 1.0 CB A:ASP84 4.4 22.8 1.0 O5' B:DA12 4.4 37.3 1.0 O3' B:DA11 4.7 36.3 1.0 CA A:ASP84 4.8 25.3 1.0 CG A:ASP215 4.9 32.5 1.0 C3' B:DA11 4.9 32.4 1.0

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


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-Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1002 b:24.6 occ:1.00 OD2 A:ASP84 1.9 28.2 1.0 OD1 A:ASP215 2.1 36.8 1.0 NE2 A:HIS83 2.2 22.1 1.0 NE2 A:HIS37 2.2 28.2 1.0 OP2 B:DA12 2.3 35.2 1.0 OD2 A:ASP215 2.5 34.5 1.0 CG A:ASP215 2.6 32.5 1.0 CG A:ASP84 2.9 25.3 1.0 CD2 A:HIS37 3.0 27.5 1.0 OP1 B:DA12 3.0 25.1 1.0 CE1 A:HIS83 3.1 27.1 1.0 P B:DA12 3.1 35.0 1.0 CD2 A:HIS83 3.2 22.2 1.0 CE1 A:HIS37 3.3 28.0 1.0 OD1 A:ASP84 3.4 28.1 1.0 FE A:FE1001 3.5 28.4 1.0 NZ A:LYS87 4.0 27.9 1.0 CB A:ASP84 4.1 22.8 1.0 CB A:ASP215 4.1 21.8 1.0 ND1 A:HIS83 4.2 21.6 1.0 CG A:HIS37 4.2 27.9 1.0 O3' B:DA11 4.2 36.3 1.0 CG A:HIS83 4.3 20.9 1.0 O5' B:DA12 4.3 37.3 1.0 ND1 A:HIS37 4.4 28.1 1.0 C3' B:DA11 4.5 32.4 1.0 NE2 A:HIS149 4.6 22.1 1.0 NZ A:LYS23 4.7 32.9 1.0 OG A:SER219 4.8 32.2 1.0 CD2 A:HIS149 4.9 21.2 1.0 CE A:LYS87 4.9 27.7 1.0 CE A:LYS23 4.9 33.1 1.0 CA A:ASP215 4.9 23.6 1.0

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


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-Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1001 b:27.1 occ:1.00 NE2 C:HIS149 2.0 24.7 1.0 OD1 C:ASP84 2.1 35.1 1.0 NE2 C:HIS150 2.2 28.6 1.0 NE2 C:HIS115 2.2 29.7 1.0 OP1 D:DA12 2.4 29.8 1.0 CE1 C:HIS149 2.8 26.9 1.0 CG C:ASP84 3.0 34.1 1.0 CE1 C:HIS150 3.1 22.9 1.0 CD2 C:HIS149 3.1 24.4 1.0 CD2 C:HIS115 3.1 32.1 1.0 CE1 C:HIS115 3.2 27.7 1.0 CD2 C:HIS150 3.2 20.7 1.0 OD2 C:ASP84 3.3 37.2 1.0 FE C:FE1002 3.7 27.1 1.0 P D:DA12 3.9 38.8 1.0 OD2 C:ASP215 3.9 32.3 1.0 CD2 C:HIS83 4.0 24.3 1.0 ND1 C:HIS149 4.0 24.1 1.0 CG C:HIS149 4.1 20.0 1.0 CE C:LYS87 4.2 31.7 1.0 ND1 C:HIS150 4.2 22.8 1.0 NE2 C:HIS83 4.2 27.1 1.0 ND1 C:HIS115 4.3 26.0 1.0 CG C:HIS115 4.3 28.8 1.0 CG C:HIS150 4.3 17.7 1.0 CB C:ASP84 4.4 30.7 1.0 NZ C:LYS87 4.6 32.9 1.0 OP2 D:DA12 4.6 35.1 1.0 O5' D:DA12 4.6 37.8 1.0 CA C:ASP84 4.8 30.2 1.0 O C:HIS83 4.9 32.3 1.0 O3' D:DA11 4.9 39.1 1.0 CG C:ASP215 5.0 31.1 1.0

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


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-Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1002 b:27.1 occ:1.00 OD2 C:ASP84 2.0 37.2 1.0 NE2 C:HIS83 2.2 27.1 1.0 OD1 C:ASP215 2.3 34.9 1.0 NE2 C:HIS37 2.3 33.8 1.0 OD2 C:ASP215 2.5 32.3 1.0 OP2 D:DA12 2.5 35.1 1.0 CG C:ASP215 2.7 31.1 1.0 OP1 D:DA12 2.9 29.8 1.0 CG C:ASP84 3.0 34.1 1.0 CE1 C:HIS83 3.1 30.6 1.0 P D:DA12 3.2 38.8 1.0 CD2 C:HIS37 3.2 31.0 1.0 CD2 C:HIS83 3.2 24.3 1.0 CE1 C:HIS37 3.4 32.5 1.0 OD1 C:ASP84 3.5 35.1 1.0 FE C:FE1001 3.7 27.1 1.0 NZ C:LYS87 4.1 32.9 1.0 O3' D:DA11 4.2 39.1 1.0 CB C:ASP215 4.2 23.7 1.0 ND1 C:HIS83 4.2 34.0 1.0 CB C:ASP84 4.3 30.7 1.0 CG C:HIS83 4.3 26.0 1.0 CG C:HIS37 4.4 32.0 1.0 C3' D:DA11 4.4 31.8 1.0 ND1 C:HIS37 4.4 32.6 1.0 O5' D:DA12 4.5 37.8 1.0 NE2 C:HIS149 4.5 24.7 1.0 NZ C:LYS23 4.5 33.9 1.0 CE C:LYS87 4.8 31.7 1.0 OG C:SER219 4.8 35.3 1.0 CE C:LYS23 4.8 37.2 1.0 CD2 C:HIS149 4.9 24.4 1.0

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


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-Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1001 b:27.1 occ:1.00 OD1 E:ASP84 2.1 32.2 1.0 NE2 E:HIS150 2.2 27.7 1.0 OP1 F:DA12 2.2 26.6 1.0 NE2 E:HIS149 2.2 26.9 1.0 NE2 E:HIS115 2.3 21.1 1.0 CG E:ASP84 3.1 26.9 1.0 CE1 E:HIS150 3.1 26.7 1.0 CD2 E:HIS150 3.1 29.4 1.0 CD2 E:HIS149 3.2 25.3 1.0 CE1 E:HIS149 3.2 25.0 1.0 CD2 E:HIS115 3.2 25.5 1.0 CE1 E:HIS115 3.2 25.6 1.0 OD2 E:ASP84 3.4 27.1 1.0 FE E:FE1002 3.5 23.2 1.0 P F:DA12 3.7 28.1 1.0 OD2 E:ASP215 3.8 23.7 1.0 CD2 E:HIS83 4.0 24.7 1.0 ND1 E:HIS150 4.2 27.0 1.0 CG E:HIS150 4.2 25.9 1.0 ND1 E:HIS149 4.3 24.0 1.0 CG E:HIS149 4.3 23.9 1.0 ND1 E:HIS115 4.4 25.6 1.0 O5' F:DA12 4.4 28.1 1.0 CG E:HIS115 4.4 25.8 1.0 NE2 E:HIS83 4.4 22.1 1.0 CB E:ASP84 4.4 23.0 1.0 CE E:LYS87 4.4 25.2 1.0 OP2 F:DA12 4.5 30.9 1.0 NZ E:LYS87 4.5 29.1 1.0 O3' F:DA11 4.7 28.0 1.0 CA E:ASP84 4.8 23.6 1.0 CG E:ASP215 4.8 24.6 1.0 C3' F:DA11 4.9 24.7 1.0

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


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-Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1002 b:23.2 occ:1.00 OD2 E:ASP84 2.0 27.1 1.0 OD1 E:ASP215 2.2 27.3 1.0 NE2 E:HIS37 2.3 21.9 1.0 NE2 E:HIS83 2.3 22.1 1.0 OD2 E:ASP215 2.5 23.7 1.0 OP2 F:DA12 2.7 30.9 1.0 CG E:ASP215 2.7 24.6 1.0 OP1 F:DA12 2.8 26.6 1.0 CG E:ASP84 3.0 26.9 1.0 CD2 E:HIS37 3.0 23.8 1.0 CD2 E:HIS83 3.1 24.7 1.0 P F:DA12 3.2 28.1 1.0 CE1 E:HIS83 3.3 21.3 1.0 OD1 E:ASP84 3.3 32.2 1.0 CE1 E:HIS37 3.4 24.7 1.0 FE E:FE1001 3.5 27.1 1.0 CB E:ASP215 4.1 18.9 1.0 O3' F:DA11 4.2 28.0 1.0 CB E:ASP84 4.2 23.0 1.0 CG E:HIS37 4.3 24.2 1.0 NZ E:LYS87 4.3 29.1 1.0 CG E:HIS83 4.3 21.8 1.0 ND1 E:HIS83 4.4 22.7 1.0 ND1 E:HIS37 4.4 23.3 1.0 C3' F:DA11 4.4 24.7 1.0 O5' F:DA12 4.5 28.1 1.0 NE2 E:HIS149 4.6 26.9 1.0 NZ E:LYS23 4.7 28.3 1.0 OG E:SER219 4.7 24.5 1.0 CD2 E:HIS149 4.9 25.3 1.0 CE E:LYS23 4.9 23.1 1.0 CA E:ASP215 4.9 22.5 1.0

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


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-Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe1001 b:34.5 occ:1.00 OD1 G:ASP84 2.0 36.7 1.0 NE2 G:HIS149 2.1 31.8 1.0 NE2 G:HIS115 2.1 27.4 1.0 NE2 G:HIS150 2.3 32.3 1.0 OP1 H:DA12 2.3 37.9 1.0 CE1 G:HIS115 3.0 28.5 1.0 CD2 G:HIS149 3.1 31.2 1.0 CG G:ASP84 3.1 31.4 1.0 CE1 G:HIS149 3.1 30.8 1.0 CD2 G:HIS115 3.2 30.8 1.0 CE1 G:HIS150 3.2 30.9 1.0 CD2 G:HIS150 3.3 29.7 1.0 OD2 G:ASP84 3.5 30.8 1.0 FE G:FE1002 3.6 31.4 1.0 P H:DA12 3.7 40.3 1.0 OD2 G:ASP215 3.9 34.4 1.0 CD2 G:HIS83 4.0 29.2 1.0 ND1 G:HIS115 4.2 27.1 1.0 ND1 G:HIS149 4.2 28.5 1.0 CG G:HIS149 4.2 28.3 1.0 NZ G:LYS87 4.2 36.2 1.0 NE2 G:HIS83 4.3 27.8 1.0 CG G:HIS115 4.3 28.2 1.0 CE G:LYS87 4.3 34.0 1.0 ND1 G:HIS150 4.3 34.7 1.0 CB G:ASP84 4.4 30.4 1.0 CG G:HIS150 4.4 29.8 1.0 OP2 H:DA12 4.4 43.6 1.0 O5' H:DA12 4.4 36.8 1.0 CA G:ASP84 4.7 32.4 1.0 O3' H:DA11 4.8 38.3 1.0 CG G:ASP215 4.9 35.9 1.0 O G:HIS83 5.0 31.0 1.0 C3' H:DA11 5.0 39.5 1.0

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


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-Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe1002 b:31.4 occ:1.00 OD2 G:ASP84 1.8 30.8 1.0 NE2 G:HIS83 2.1 27.8 1.0 OD1 G:ASP215 2.3 40.6 1.0 NE2 G:HIS37 2.4 41.5 1.0 OD2 G:ASP215 2.5 34.4 1.0 OP2 H:DA12 2.5 43.6 1.0 CG G:ASP215 2.7 35.9 1.0 CG G:ASP84 2.8 31.4 1.0 CE1 G:HIS83 3.0 32.7 1.0 OP1 H:DA12 3.0 37.9 1.0 CD2 G:HIS83 3.1 29.2 1.0 CD2 G:HIS37 3.2 33.1 1.0 P H:DA12 3.2 40.3 1.0 OD1 G:ASP84 3.3 36.7 1.0 CE1 G:HIS37 3.6 40.0 1.0 FE G:FE1001 3.6 34.5 1.0 CB G:ASP84 4.1 30.4 1.0 ND1 G:HIS83 4.1 38.1 1.0 CB G:ASP215 4.1 27.1 1.0 NZ G:LYS87 4.1 36.2 1.0 CG G:HIS83 4.2 32.9 1.0 O3' H:DA11 4.2 38.3 1.0 CG G:HIS37 4.4 34.0 1.0 C3' H:DA11 4.4 39.5 1.0 O5' H:DA12 4.4 36.8 1.0 ND1 G:HIS37 4.6 39.2 1.0 NZ G:LYS23 4.7 40.0 1.0 NE2 G:HIS149 4.7 31.8 1.0 CE G:LYS23 4.7 36.2 1.0 OG G:SER219 4.7 37.5 1.0 CA G:ASP215 5.0 28.1 1.0 CD2 G:HIS149 5.0 31.2 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