Iron in PDB 4qqw: Crystal Structure of T. Fusca CAS3

The structure of Crystal Structure of T. Fusca CAS3, PDB code: 4qqw 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)	30.21 / 2.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	85.789, 218.542, 123.749, 90.00, 105.00, 90.00
R / Rfree (%)	17.3 / 22.6

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1001 b:34.9 occ:1.00 OD1 A:ASP84 2.1 33.6 1.0 NE2 A:HIS115 2.2 31.4 1.0 NE2 A:HIS149 2.2 32.8 1.0 OP1 B:DA12 2.3 38.6 1.0 NE2 A:HIS150 2.4 29.7 1.0 CE1 A:HIS115 3.1 31.3 1.0 CG A:ASP84 3.1 34.7 1.0 CD2 A:HIS115 3.2 32.2 1.0 CD2 A:HIS149 3.2 33.2 1.0 CE1 A:HIS149 3.2 28.1 1.0 CE1 A:HIS150 3.3 31.4 1.0 CD2 A:HIS150 3.3 34.0 1.0 OD2 A:ASP84 3.4 37.3 1.0 FE A:FE1002 3.5 35.1 1.0 P B:DA12 3.6 38.8 1.0 OD2 A:ASP215 3.8 40.4 1.0 CD2 A:HIS83 4.0 37.1 1.0 OP2 B:DA12 4.1 43.8 1.0 CE A:LYS87 4.1 40.2 1.0 ND1 A:HIS115 4.2 31.5 1.0 CG A:HIS115 4.3 32.8 1.0 ND1 A:HIS149 4.3 29.1 1.0 CG A:HIS149 4.3 32.8 1.0 NE2 A:HIS83 4.4 35.0 1.0 ND1 A:HIS150 4.4 31.6 1.0 CG A:HIS150 4.4 33.7 1.0 CB A:ASP84 4.5 34.0 1.0 NZ A:LYS87 4.5 44.8 1.0 O5' B:DA12 4.6 33.7 1.0 O3' B:DA11 4.7 41.2 1.0 CG A:ASP215 4.8 40.9 1.0 CA A:ASP84 4.8 33.4 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1002 b:35.1 occ:1.00 OD2 A:ASP84 2.1 37.3 1.0 OP2 B:DA12 2.2 43.8 1.0 OD1 A:ASP215 2.2 41.4 1.0 NE2 A:HIS83 2.3 35.0 1.0 NE2 A:HIS37 2.4 38.4 1.0 OD2 A:ASP215 2.5 40.4 1.0 CG A:ASP215 2.7 40.9 1.0 CG A:ASP84 3.0 34.7 1.0 P B:DA12 3.1 38.8 1.0 CD2 A:HIS83 3.2 37.1 1.0 OP1 B:DA12 3.2 38.6 1.0 CD2 A:HIS37 3.2 31.2 1.0 OD1 A:ASP84 3.3 33.6 1.0 CE1 A:HIS83 3.4 35.8 1.0 CE1 A:HIS37 3.4 28.6 1.0 FE A:FE1001 3.5 34.9 1.0 CB A:ASP215 4.2 37.9 1.0 CB A:ASP84 4.2 34.0 1.0 O3' B:DA11 4.2 41.2 1.0 O5' B:DA12 4.3 33.7 1.0 NZ A:LYS87 4.3 44.8 1.0 CG A:HIS83 4.4 32.8 1.0 CG A:HIS37 4.4 31.4 1.0 ND1 A:HIS83 4.5 34.1 1.0 ND1 A:HIS37 4.5 30.9 1.0 C3' B:DA11 4.5 35.6 1.0 NZ A:LYS23 4.6 38.0 1.0 NE2 A:HIS149 4.7 32.8 1.0 CE A:LYS87 4.8 40.2 1.0 OG A:SER219 4.9 35.0 1.0 CA A:ASP215 5.0 36.4 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1001 b:34.9 occ:1.00 NE2 C:HIS149 2.0 32.9 1.0 OP1 D:DA12 2.1 44.2 1.0 OD1 C:ASP84 2.2 36.2 1.0 NE2 C:HIS115 2.3 37.3 1.0 NE2 C:HIS150 2.3 30.9 1.0 CD2 C:HIS149 3.0 31.4 1.0 CE1 C:HIS149 3.0 28.5 1.0 CD2 C:HIS115 3.1 35.8 1.0 CE1 C:HIS150 3.2 29.7 1.0 CG C:ASP84 3.2 33.5 1.0 CD2 C:HIS150 3.3 32.8 1.0 CE1 C:HIS115 3.3 34.6 1.0 OD2 C:ASP84 3.5 37.7 1.0 FE C:FE1002 3.6 35.3 1.0 P D:DA12 3.6 37.7 1.0 OD2 C:ASP215 4.0 38.5 1.0 CD2 C:HIS83 4.1 36.7 1.0 ND1 C:HIS149 4.1 29.6 1.0 CG C:HIS149 4.1 31.5 1.0 O5' D:DA12 4.2 47.8 1.0 CE C:LYS87 4.2 39.1 1.0 CG C:HIS115 4.3 33.6 1.0 ND1 C:HIS150 4.3 31.6 1.0 ND1 C:HIS115 4.4 31.3 1.0 CG C:HIS150 4.4 32.4 1.0 NZ C:LYS87 4.5 38.3 1.0 OP2 D:DA12 4.5 50.9 1.0 NE2 C:HIS83 4.5 35.5 1.0 CB C:ASP84 4.6 31.9 1.0 O3' D:DA11 4.6 41.0 1.0 CA C:ASP84 4.9 34.9 1.0 CG C:ASP215 5.0 38.6 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1002 b:35.3 occ:1.00 OD2 C:ASP84 2.2 37.7 1.0 OD1 C:ASP215 2.2 41.3 1.0 NE2 C:HIS37 2.4 36.6 1.0 NE2 C:HIS83 2.4 35.5 1.0 OD2 C:ASP215 2.7 38.5 1.0 OP2 D:DA12 2.7 50.9 1.0 CG C:ASP215 2.8 38.6 1.0 OP1 D:DA12 2.8 44.2 1.0 CG C:ASP84 3.1 33.5 1.0 P D:DA12 3.2 37.7 1.0 CD2 C:HIS83 3.2 36.7 1.0 CD2 C:HIS37 3.3 33.0 1.0 CE1 C:HIS37 3.4 34.4 1.0 OD1 C:ASP84 3.5 36.2 1.0 CE1 C:HIS83 3.5 35.3 1.0 FE C:FE1001 3.6 34.9 1.0 NZ C:LYS23 4.2 39.5 1.0 CB C:ASP215 4.2 34.8 1.0 O3' D:DA11 4.3 41.0 1.0 NZ C:LYS87 4.3 38.3 1.0 CB C:ASP84 4.4 31.9 1.0 C3' D:DA11 4.4 36.9 1.0 CG C:HIS83 4.5 34.3 1.0 CG C:HIS37 4.5 29.4 1.0 O5' D:DA12 4.5 47.8 1.0 ND1 C:HIS37 4.5 34.8 1.0 ND1 C:HIS83 4.5 34.6 1.0 CE C:LYS23 4.7 40.8 1.0 NE2 C:HIS149 4.7 32.9 1.0 OG C:SER219 4.7 40.6 1.0 CD2 C:HIS149 4.9 31.4 1.0 CA C:ASP215 5.0 35.5 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1001 b:38.6 occ:1.00 OP1 F:DA12 2.1 45.8 1.0 OD1 E:ASP84 2.2 40.3 1.0 NE2 E:HIS149 2.2 37.0 1.0 NE2 E:HIS115 2.3 33.6 1.0 NE2 E:HIS150 2.4 32.5 1.0 CD2 E:HIS149 3.2 30.9 1.0 CE1 E:HIS149 3.2 30.1 1.0 CG E:ASP84 3.2 36.9 1.0 CD2 E:HIS115 3.3 36.0 1.0 CD2 E:HIS150 3.3 35.9 1.0 CE1 E:HIS150 3.3 37.6 1.0 CE1 E:HIS115 3.3 34.2 1.0 OD2 E:ASP84 3.5 38.3 1.0 P F:DA12 3.5 49.0 1.0 FE E:FE1002 3.6 35.1 1.0 OD2 E:ASP215 3.9 40.9 1.0 CD2 E:HIS83 4.0 40.9 1.0 OP2 F:DA12 4.2 54.3 1.0 ND1 E:HIS149 4.3 29.8 1.0 CG E:HIS149 4.3 31.7 1.0 O5' F:DA12 4.3 36.5 1.0 NE2 E:HIS83 4.3 38.0 1.0 CE E:LYS87 4.4 41.8 1.0 ND1 E:HIS150 4.4 37.7 1.0 CG E:HIS150 4.4 32.4 1.0 ND1 E:HIS115 4.4 35.0 1.0 CG E:HIS115 4.4 33.9 1.0 O3' F:DA11 4.6 38.6 1.0 CB E:ASP84 4.6 33.0 1.0 CG E:ASP215 4.8 41.2 1.0 NZ E:LYS87 4.8 40.8 1.0 CA E:ASP84 4.9 35.8 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1002 b:35.1 occ:1.00 OD1 E:ASP215 2.1 52.0 1.0 OD2 E:ASP84 2.1 38.3 1.0 OP2 F:DA12 2.2 54.3 1.0 NE2 E:HIS83 2.3 38.0 1.0 NE2 E:HIS37 2.4 38.5 1.0 OD2 E:ASP215 2.6 40.9 1.0 CG E:ASP215 2.7 41.2 1.0 OP1 F:DA12 3.0 45.8 1.0 P F:DA12 3.1 49.0 1.0 CG E:ASP84 3.1 36.9 1.0 CD2 E:HIS83 3.3 40.9 1.0 CD2 E:HIS37 3.3 32.8 1.0 CE1 E:HIS83 3.3 38.4 1.0 CE1 E:HIS37 3.4 36.8 1.0 OD1 E:ASP84 3.4 40.3 1.0 FE E:FE1001 3.6 38.6 1.0 O5' F:DA12 4.1 36.5 1.0 CB E:ASP215 4.2 39.9 1.0 NZ E:LYS23 4.3 37.8 1.0 O3' F:DA11 4.3 38.6 1.0 CB E:ASP84 4.3 33.0 1.0 CG E:HIS83 4.4 37.5 1.0 ND1 E:HIS83 4.4 39.4 1.0 CG E:HIS37 4.5 32.0 1.0 ND1 E:HIS37 4.5 32.6 1.0 NZ E:LYS87 4.5 40.8 1.0 C3' F:DA11 4.5 35.4 1.0 OG E:SER219 4.8 35.4 1.0 NE2 E:HIS149 4.8 37.0 1.0 CA E:ASP215 4.9 37.0 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe1001 b:44.4 occ:1.00 OP1 H:DA12 2.1 49.6 1.0 NE2 G:HIS115 2.1 45.0 1.0 OD1 G:ASP84 2.2 43.0 1.0 NE2 G:HIS150 2.2 39.5 1.0 NE2 G:HIS149 2.3 39.7 1.0 CE1 G:HIS150 3.0 41.9 1.0 CE1 G:HIS115 3.1 42.5 1.0 CD2 G:HIS115 3.2 43.7 1.0 CE1 G:HIS149 3.2 38.1 1.0 CG G:ASP84 3.2 43.8 1.0 CD2 G:HIS150 3.3 42.5 1.0 CD2 G:HIS149 3.3 42.2 1.0 P H:DA12 3.5 49.7 1.0 OD2 G:ASP84 3.6 45.0 1.0 FE G:FE1002 3.6 38.5 1.0 OD2 G:ASP215 4.0 41.8 1.0 CD2 G:HIS83 4.1 45.7 1.0 ND1 G:HIS150 4.1 39.8 1.0 OP2 H:DA12 4.1 51.8 1.0 CE G:LYS87 4.1 47.8 1.0 ND1 G:HIS115 4.2 43.3 1.0 CG G:HIS150 4.3 38.1 1.0 CG G:HIS115 4.3 40.8 1.0 ND1 G:HIS149 4.3 36.1 1.0 NE2 G:HIS83 4.4 44.5 1.0 CG G:HIS149 4.4 41.3 1.0 NZ G:LYS87 4.4 47.9 1.0 O5' H:DA12 4.5 45.9 1.0 O3' H:DA11 4.5 48.7 1.0 CB G:ASP84 4.6 41.2 1.0 CG G:ASP215 4.8 39.9 1.0 CA G:ASP84 4.9 43.8 1.0 C3' H:DA11 5.0 50.2 1.0 OD1 G:ASP215 5.0 44.6 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe1002 b:38.5 occ:1.00 OD2 G:ASP84 2.0 45.0 1.0 OD1 G:ASP215 2.2 44.6 1.0 OP2 H:DA12 2.2 51.8 1.0 NE2 G:HIS83 2.3 44.5 1.0 NE2 G:HIS37 2.4 48.8 1.0 OD2 G:ASP215 2.7 41.8 1.0 CG G:ASP215 2.8 39.9 1.0 CG G:ASP84 3.0 43.8 1.0 P H:DA12 3.2 49.7 1.0 CD2 G:HIS83 3.2 45.7 1.0 OP1 H:DA12 3.2 49.6 1.0 CD2 G:HIS37 3.2 44.7 1.0 OD1 G:ASP84 3.3 43.0 1.0 CE1 G:HIS83 3.3 44.1 1.0 CE1 G:HIS37 3.5 46.8 1.0 FE G:FE1001 3.6 44.4 1.0 NZ G:LYS87 4.1 47.9 1.0 CB G:ASP84 4.2 41.2 1.0 O5' H:DA12 4.3 45.9 1.0 CB G:ASP215 4.3 40.7 1.0 CG G:HIS83 4.4 43.9 1.0 O3' H:DA11 4.4 48.7 1.0 ND1 G:HIS83 4.4 45.8 1.0 NZ G:LYS23 4.4 46.5 1.0 CG G:HIS37 4.4 43.8 1.0 ND1 G:HIS37 4.6 51.7 1.0 C3' H:DA11 4.6 50.2 1.0 NE2 G:HIS149 4.7 39.7 1.0 CE G:LYS87 4.8 47.8 1.0 OG G:SER219 4.8 49.5 1.0 CE G:LYS23 4.9 43.8 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