Iron in PDB 4qqy: Crystal Structure of T. Fusca CAS3-Adp

The structure of Crystal Structure of T. Fusca CAS3-Adp, PDB code: 4qqy 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)	47.84 / 3.12
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	87.206, 222.607, 124.847, 90.00, 104.07, 90.00
R / Rfree (%)	17 / 23.6

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


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-Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1001 b:55.6 occ:1.00 OD1 A:ASP84 2.0 59.5 1.0 OP1 B:DA12 2.1 55.3 1.0 NE2 A:HIS149 2.2 53.9 1.0 NE2 A:HIS115 2.3 51.0 1.0 NE2 A:HIS150 2.3 53.7 1.0 CG A:ASP84 2.9 60.9 1.0 CD2 A:HIS149 3.0 51.5 1.0 CD2 A:HIS150 3.1 52.2 1.0 CD2 A:HIS115 3.2 51.4 1.0 OD2 A:ASP84 3.2 62.7 1.0 CE1 A:HIS149 3.2 54.2 1.0 CE1 A:HIS115 3.3 53.9 1.0 CE1 A:HIS150 3.3 53.4 1.0 P B:DA12 3.5 67.5 1.0 FE A:FE1002 3.6 50.9 1.0 OD2 A:ASP215 3.9 56.5 1.0 O5' B:DA12 4.0 66.6 1.0 CD2 A:HIS83 4.1 51.1 1.0 CE A:LYS87 4.2 60.4 1.0 CG A:HIS149 4.2 49.0 1.0 ND1 A:HIS149 4.3 49.0 1.0 CG A:HIS150 4.3 46.5 1.0 NZ A:LYS87 4.3 61.3 1.0 CB A:ASP84 4.3 54.0 1.0 NE2 A:HIS83 4.4 53.0 1.0 CG A:HIS115 4.4 49.5 1.0 ND1 A:HIS150 4.4 51.4 1.0 ND1 A:HIS115 4.4 51.5 1.0 OP2 B:DA12 4.5 65.1 1.0 O3' B:DA11 4.6 66.5 1.0 CA A:ASP84 4.8 56.0 1.0 CG A:ASP215 5.0 55.6 1.0

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


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-Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1002 b:50.9 occ:1.00 OD2 A:ASP84 1.7 62.7 1.0 NE2 A:HIS83 2.1 53.0 1.0 OD1 A:ASP215 2.2 64.3 1.0 NE2 A:HIS37 2.2 53.7 1.0 OD2 A:ASP215 2.5 56.5 1.0 CG A:ASP215 2.6 55.6 1.0 OP1 B:DA12 2.7 55.3 1.0 OP2 B:DA12 2.8 65.1 1.0 CG A:ASP84 2.8 60.9 1.0 CE1 A:HIS83 3.1 55.5 1.0 CD2 A:HIS37 3.1 55.0 1.0 CD2 A:HIS83 3.2 51.1 1.0 P B:DA12 3.2 67.5 1.0 CE1 A:HIS37 3.2 58.6 1.0 OD1 A:ASP84 3.4 59.5 1.0 FE A:FE1001 3.6 55.6 1.0 NZ A:LYS87 3.8 61.3 1.0 CB A:ASP84 3.9 54.0 1.0 CB A:ASP215 4.1 43.0 1.0 ND1 A:HIS83 4.2 54.3 1.0 CG A:HIS37 4.2 54.9 1.0 ND1 A:HIS37 4.3 55.0 1.0 CG A:HIS83 4.3 53.0 1.0 O5' B:DA12 4.4 66.6 1.0 O3' B:DA11 4.4 66.5 1.0 C3' B:DA11 4.6 65.1 1.0 NE2 A:HIS149 4.7 53.9 1.0 CE A:LYS23 4.7 65.1 1.0 CE A:LYS87 4.7 60.4 1.0 NZ A:LYS23 4.8 64.8 1.0 CD2 A:HIS149 4.9 51.5 1.0 CA A:ASP215 4.9 50.9 1.0 OG A:SER219 5.0 59.8 1.0

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


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-Adp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1001 b:52.7 occ:1.00 NE2 C:HIS149 2.0 51.1 1.0 OD1 C:ASP84 2.1 62.1 1.0 NE2 C:HIS150 2.1 57.3 1.0 NE2 C:HIS115 2.1 57.3 1.0 OP1 D:DA12 2.4 61.3 1.0 CE1 C:HIS149 2.9 52.0 1.0 CG C:ASP84 3.0 61.9 1.0 CD2 C:HIS149 3.1 48.8 1.0 CE1 C:HIS115 3.1 59.2 1.0 CD2 C:HIS150 3.1 48.8 1.0 CE1 C:HIS150 3.1 55.0 1.0 CD2 C:HIS115 3.1 55.9 1.0 OD2 C:ASP84 3.2 61.5 1.0 FE C:FE1002 3.7 60.6 1.0 P D:DA12 3.9 70.0 1.0 OD2 C:ASP215 3.9 61.6 1.0 ND1 C:HIS149 4.0 51.7 1.0 CD2 C:HIS83 4.1 51.7 1.0 CG C:HIS149 4.1 45.4 1.0 ND1 C:HIS115 4.2 53.3 1.0 CE C:LYS87 4.2 59.7 1.0 ND1 C:HIS150 4.2 52.2 1.0 CG C:HIS150 4.2 45.1 1.0 CG C:HIS115 4.2 55.8 1.0 NZ C:LYS87 4.3 58.0 1.0 NE2 C:HIS83 4.4 54.5 1.0 CB C:ASP84 4.4 57.7 1.0 O5' D:DA12 4.5 64.6 1.0 OP2 D:DA12 4.7 55.3 1.0 O C:HIS83 4.8 57.0 1.0 CA C:ASP84 4.9 56.6 1.0 O3' D:DA11 4.9 62.6 1.0 CG C:ASP215 4.9 59.9 1.0 C3' D:DA11 5.0 61.4 1.0

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


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-Adp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1002 b:60.6 occ:1.00 OD2 C:ASP84 1.9 61.5 1.0 NE2 C:HIS83 2.2 54.5 1.0 OD1 C:ASP215 2.2 62.2 1.0 NE2 C:HIS37 2.3 58.8 1.0 OD2 C:ASP215 2.5 61.6 1.0 CG C:ASP215 2.7 59.9 1.0 OP1 D:DA12 2.8 61.3 1.0 CG C:ASP84 3.0 61.9 1.0 OP2 D:DA12 3.0 55.3 1.0 CE1 C:HIS83 3.1 55.9 1.0 CD2 C:HIS83 3.1 51.7 1.0 CD2 C:HIS37 3.2 57.1 1.0 CE1 C:HIS37 3.3 62.5 1.0 P D:DA12 3.3 70.0 1.0 OD1 C:ASP84 3.5 62.1 1.0 FE C:FE1001 3.7 52.7 1.0 NZ C:LYS87 3.8 58.0 1.0 CB C:ASP84 4.1 57.7 1.0 CB C:ASP215 4.2 50.0 1.0 O3' D:DA11 4.2 62.6 1.0 ND1 C:HIS83 4.2 56.3 1.0 CG C:HIS83 4.3 52.8 1.0 CG C:HIS37 4.4 57.6 1.0 ND1 C:HIS37 4.4 60.2 1.0 C3' D:DA11 4.4 61.4 1.0 NE2 C:HIS149 4.5 51.1 1.0 O5' D:DA12 4.7 64.6 1.0 CE C:LYS87 4.8 59.7 1.0 CE C:LYS23 4.8 55.0 1.0 CD2 C:HIS149 4.8 48.8 1.0 OG C:SER219 4.9 58.5 1.0 CA C:ASP215 5.0 54.8 1.0 NZ C:LYS23 5.0 63.7 1.0

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


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-Adp within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1001 b:54.5 occ:1.00 NE2 E:HIS150 2.1 59.2 1.0 OP1 F:DA12 2.1 52.1 1.0 OD1 E:ASP84 2.1 56.0 1.0 NE2 E:HIS115 2.2 49.0 1.0 NE2 E:HIS149 2.3 53.7 1.0 CD2 E:HIS150 2.9 56.8 1.0 CE1 E:HIS115 3.0 47.6 1.0 CG E:ASP84 3.1 55.6 1.0 CE1 E:HIS150 3.1 58.9 1.0 CD2 E:HIS149 3.2 52.7 1.0 CD2 E:HIS115 3.3 48.0 1.0 CE1 E:HIS149 3.3 51.7 1.0 OD2 E:ASP84 3.4 56.3 1.0 FE E:FE1002 3.5 49.0 1.0 P F:DA12 3.6 61.9 1.0 OD2 E:ASP215 3.8 52.6 1.0 CD2 E:HIS83 3.9 51.6 1.0 CG E:HIS150 4.1 55.3 1.0 ND1 E:HIS150 4.2 55.2 1.0 ND1 E:HIS115 4.2 49.2 1.0 NZ E:LYS87 4.2 52.9 1.0 NE2 E:HIS83 4.2 48.1 1.0 O5' F:DA12 4.2 52.9 1.0 CG E:HIS115 4.3 41.8 1.0 ND1 E:HIS149 4.4 50.3 1.0 CG E:HIS149 4.4 46.5 1.0 OP2 F:DA12 4.5 57.9 1.0 CB E:ASP84 4.5 50.0 1.0 O3' F:DA11 4.6 53.0 1.0 CE E:LYS87 4.7 53.4 1.0 CG E:ASP215 4.8 54.5 1.0 CA E:ASP84 4.8 49.8 1.0 C3' F:DA11 4.9 49.0 1.0

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


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-Adp within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe1002 b:49.0 occ:1.00 OD2 E:ASP84 1.9 56.3 1.0 NE2 E:HIS83 2.1 48.1 1.0 NE2 E:HIS37 2.2 49.0 1.0 OD1 E:ASP215 2.3 57.0 1.0 OD2 E:ASP215 2.6 52.6 1.0 OP2 F:DA12 2.7 57.9 1.0 CG E:ASP215 2.8 54.5 1.0 OP1 F:DA12 2.8 52.1 1.0 CG E:ASP84 2.8 55.6 1.0 CD2 E:HIS83 3.0 51.6 1.0 CD2 E:HIS37 3.1 47.6 1.0 CE1 E:HIS83 3.1 47.7 1.0 P F:DA12 3.2 61.9 1.0 CE1 E:HIS37 3.2 53.0 1.0 OD1 E:ASP84 3.2 56.0 1.0 FE E:FE1001 3.5 54.5 1.0 CB E:ASP84 4.0 50.0 1.0 NZ E:LYS87 4.1 52.9 1.0 CG E:HIS83 4.2 47.4 1.0 ND1 E:HIS83 4.2 48.4 1.0 CB E:ASP215 4.2 46.5 1.0 CG E:HIS37 4.3 48.7 1.0 ND1 E:HIS37 4.3 52.7 1.0 O3' F:DA11 4.3 53.0 1.0 O5' F:DA12 4.4 52.9 1.0 C3' F:DA11 4.5 49.0 1.0 NZ E:LYS23 4.6 54.1 1.0 NE2 E:HIS149 4.7 53.7 1.0 OG E:SER219 4.9 49.6 1.0 CD2 E:HIS149 5.0 52.7 1.0 CA E:ASP215 5.0 44.9 1.0

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


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-Adp within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe1001 b:55.4 occ:1.00 NE2 G:HIS115 2.1 50.5 1.0 OD1 G:ASP84 2.1 61.7 1.0 OP1 H:DA12 2.2 59.8 1.0 NE2 G:HIS149 2.2 54.1 1.0 NE2 G:HIS150 2.3 57.8 1.0 CE1 G:HIS115 2.9 51.6 1.0 CD2 G:HIS150 3.1 57.2 1.0 CE1 G:HIS149 3.2 51.7 1.0 CG G:ASP84 3.2 58.2 1.0 CD2 G:HIS115 3.2 51.7 1.0 CD2 G:HIS149 3.3 54.7 1.0 CE1 G:HIS150 3.3 58.7 1.0 OD2 G:ASP84 3.5 58.4 1.0 P H:DA12 3.7 65.5 1.0 FE G:FE1002 3.7 57.5 1.0 OD2 G:ASP215 3.9 60.0 1.0 ND1 G:HIS115 4.1 54.0 1.0 CE G:LYS87 4.2 58.3 1.0 CG G:HIS115 4.3 47.8 1.0 CG G:HIS150 4.3 57.9 1.0 NZ G:LYS87 4.3 56.1 1.0 ND1 G:HIS149 4.3 50.4 1.0 ND1 G:HIS150 4.3 57.7 1.0 CD2 G:HIS83 4.4 58.4 1.0 CG G:HIS149 4.4 51.5 1.0 O3' H:DA11 4.4 67.8 1.0 O5' H:DA12 4.4 61.3 1.0 NE2 G:HIS83 4.5 58.0 1.0 CB G:ASP84 4.5 53.9 1.0 OP2 H:DA12 4.6 70.5 1.0 O G:HIS83 4.9 56.9 1.0 CG G:ASP215 4.9 61.6 1.0 CA G:ASP84 4.9 59.0 1.0

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


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-Adp within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe1002 b:57.5 occ:1.00 OD2 G:ASP84 1.7 58.4 1.0 NE2 G:HIS83 2.1 58.0 1.0 OD1 G:ASP215 2.2 65.3 1.0 NE2 G:HIS37 2.3 66.0 1.0 OD2 G:ASP215 2.5 60.0 1.0 CG G:ASP215 2.7 61.6 1.0 OP2 H:DA12 2.7 70.5 1.0 CG G:ASP84 2.8 58.2 1.0 OP1 H:DA12 2.8 59.8 1.0 CE1 G:HIS83 2.9 60.5 1.0 CD2 G:HIS37 3.1 60.8 1.0 CD2 G:HIS83 3.1 58.4 1.0 P H:DA12 3.2 65.5 1.0 OD1 G:ASP84 3.3 61.7 1.0 CE1 G:HIS37 3.4 67.1 1.0 FE G:FE1001 3.7 55.4 1.0 NZ G:LYS87 3.7 56.1 1.0 ND1 G:HIS83 4.0 61.5 1.0 CB G:ASP84 4.0 53.9 1.0 CG G:HIS83 4.2 57.6 1.0 CB G:ASP215 4.2 56.6 1.0 O5' H:DA12 4.3 61.3 1.0 CG G:HIS37 4.3 64.0 1.0 O3' H:DA11 4.4 67.8 1.0 ND1 G:HIS37 4.4 62.7 1.0 C3' H:DA11 4.7 64.9 1.0 CE G:LYS87 4.7 58.3 1.0 NE2 G:HIS149 4.7 54.1 1.0 CE G:LYS23 5.0 59.8 1.0 OG G:SER219 5.0 67.3 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