Iron in PDB 6txa: Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg

The structure of Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg, PDB code: 6txa was solved by E.R.Morris, S.Kunzelmann, S.J.Caswell, L.H.Arnold, A.Purkiss, G.Kelly, I.A.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	146.24 / 2.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	97.782, 172.897, 275.886, 90.00, 95.20, 90.00
R / Rfree (%)	19.4 / 21.2

The structure of Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg also contains other interesting chemical elements:

Magnesium

(Mg)

48 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iron atom in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg (pdb code 6txa). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 16 binding sites of Iron where determined in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg, PDB code: 6txa:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


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 Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe701 b:11.8 occ:1.00 OD1 A:ASP311 1.8 16.2 1.0 OD2 A:ASP207 1.9 25.8 1.0 NE2 A:HIS206 2.1 27.2 1.0 NE2 A:HIS167 2.2 14.9 1.0 O2A A:XG4705 2.5 10.5 1.0 CG A:ASP311 2.7 16.1 1.0 CG A:ASP207 2.8 25.7 1.0 OD2 A:ASP311 2.9 16.7 1.0 CD2 A:HIS206 3.1 27.5 1.0 CE1 A:HIS206 3.1 27.6 1.0 CD2 A:HIS167 3.2 15.3 1.0 PA A:XG4705 3.2 10.6 1.0 CE1 A:HIS167 3.2 14.8 1.0 OD1 A:ASP207 3.2 24.8 1.0 O1A A:XG4705 3.3 10.7 1.0 NH2 A:ARG164 3.6 26.6 1.0 N3A A:XG4705 3.8 10.5 1.0 MG A:MG702 3.8 10.8 1.0 CB A:ASP207 4.0 26.2 1.0 CB A:ASP311 4.1 15.6 1.0 ND1 A:HIS206 4.2 27.8 1.0 CG A:HIS206 4.2 27.7 1.0 ND1 A:HIS167 4.3 15.0 1.0 CG A:HIS167 4.3 15.5 1.0 O5' A:XG4705 4.6 10.5 1.0 CG2 A:VAL171 4.8 14.0 1.0 CA A:ASP311 4.8 15.4 1.0 CZ A:ARG164 4.9 25.5 1.0

Iron binding site 2 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


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 Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe701 b:20.9 occ:1.00 OD2 B:ASP207 1.8 24.7 1.0 OD1 B:ASP311 1.9 22.6 1.0 NE2 B:HIS167 2.2 22.0 1.0 NE2 B:HIS206 2.3 28.7 1.0 O2A B:XG4705 2.4 16.8 1.0 CG B:ASP311 2.8 23.3 1.0 CG B:ASP207 2.8 24.8 1.0 OD2 B:ASP311 3.0 24.4 1.0 CD2 B:HIS167 3.1 22.0 1.0 CE1 B:HIS167 3.2 22.4 1.0 CE1 B:HIS206 3.2 27.9 1.0 CD2 B:HIS206 3.2 28.7 1.0 PA B:XG4705 3.2 17.2 1.0 OD1 B:ASP207 3.2 23.7 1.0 O1A B:XG4705 3.4 17.3 1.0 NH2 B:ARG164 3.4 26.4 1.0 MG B:MG702 3.5 12.3 1.0 N3A B:XG4705 3.7 18.2 1.0 CB B:ASP207 4.0 25.5 1.0 CB B:ASP311 4.2 23.0 1.0 CG B:HIS167 4.3 21.7 1.0 ND1 B:HIS167 4.3 22.0 1.0 ND1 B:HIS206 4.3 27.4 1.0 CG B:HIS206 4.3 28.4 1.0 O5' B:XG4705 4.6 16.0 1.0 CZ B:ARG164 4.8 26.0 1.0 CG2 B:VAL171 4.8 16.8 1.0 CA B:ASP311 4.9 22.8 1.0

Iron binding site 3 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


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 Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe702 b:15.0 occ:1.00 OD2 C:ASP207 1.8 25.7 1.0 OD1 C:ASP311 1.9 23.6 1.0 NE2 C:HIS206 2.1 25.6 1.0 NE2 C:HIS167 2.2 21.6 1.0 O2A C:XG4706 2.3 19.9 1.0 CG C:ASP311 2.7 23.4 1.0 CG C:ASP207 2.8 25.3 1.0 OD2 C:ASP311 2.9 24.4 1.0 CE1 C:HIS206 3.1 26.0 1.0 CD2 C:HIS206 3.1 26.5 1.0 CD2 C:HIS167 3.1 21.6 1.0 PA C:XG4706 3.1 20.7 1.0 OD1 C:ASP207 3.2 22.8 1.0 CE1 C:HIS167 3.2 21.7 1.0 O1A C:XG4706 3.2 20.8 1.0 NH2 C:ARG164 3.5 23.3 1.0 MG C:MG703 3.6 12.2 1.0 N3A C:XG4706 3.7 20.8 1.0 CB C:ASP207 4.0 26.8 1.0 ND1 C:HIS206 4.2 26.1 1.0 CB C:ASP311 4.2 22.3 1.0 CG C:HIS206 4.2 26.9 1.0 CG C:HIS167 4.3 21.4 1.0 ND1 C:HIS167 4.3 21.6 1.0 O5' C:XG4706 4.5 20.1 1.0 CG2 C:VAL171 4.8 16.9 1.0 CA C:ASP311 4.8 20.8 1.0 CZ C:ARG164 4.9 23.5 1.0

Iron binding site 4 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


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 Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe702 b:17.0 occ:1.00 OD2 D:ASP207 1.9 27.1 1.0 OD1 D:ASP311 1.9 22.1 1.0 NE2 D:HIS167 2.2 18.5 1.0 NE2 D:HIS206 2.2 24.0 1.0 O2A D:XG4706 2.4 11.7 1.0 CG D:ASP311 2.7 21.7 1.0 CG D:ASP207 2.8 27.1 1.0 OD2 D:ASP311 2.9 22.0 1.0 CD2 D:HIS167 3.1 18.9 1.0 PA D:XG4706 3.1 11.8 1.0 CD2 D:HIS206 3.1 24.4 1.0 CE1 D:HIS206 3.2 24.2 1.0 O1A D:XG4706 3.2 12.1 1.0 CE1 D:HIS167 3.2 18.4 1.0 OD1 D:ASP207 3.2 24.9 1.0 NH1 D:ARG164 3.5 31.0 1.0 MG D:MG703 3.6 12.3 1.0 N3A D:XG4706 3.8 11.8 1.0 CB D:ASP207 4.0 28.1 1.0 CB D:ASP311 4.2 21.4 1.0 ND1 D:HIS206 4.2 24.7 1.0 CG D:HIS206 4.3 25.2 1.0 CG D:HIS167 4.3 19.5 1.0 ND1 D:HIS167 4.3 18.6 1.0 O5' D:XG4706 4.5 11.7 1.0 CG2 D:VAL171 4.8 22.2 1.0 CA D:ASP311 4.8 20.8 1.0 CZ D:ARG164 4.8 30.1 1.0

Iron binding site 5 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


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 Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe701 b:24.9 occ:1.00 OD1 E:ASP311 1.8 26.7 1.0 OD2 E:ASP207 1.9 28.8 1.0 NE2 E:HIS206 2.1 29.5 1.0 NE2 E:HIS167 2.1 22.1 1.0 O2A E:XG4705 2.4 18.6 1.0 CG E:ASP311 2.7 26.7 1.0 CG E:ASP207 2.8 29.1 1.0 OD2 E:ASP311 3.0 27.4 1.0 CE1 E:HIS206 3.0 28.9 1.0 CD2 E:HIS206 3.0 29.4 1.0 CD2 E:HIS167 3.1 22.4 1.0 CE1 E:HIS167 3.2 22.1 1.0 OD1 E:ASP207 3.3 27.9 1.0 PA E:XG4705 3.3 18.9 1.0 O1A E:XG4705 3.4 19.3 1.0 NH2 E:ARG164 3.6 36.0 1.0 MG E:MG702 3.7 11.6 1.0 N3A E:XG4705 3.9 18.1 1.0 CB E:ASP207 4.0 29.9 1.0 ND1 E:HIS206 4.1 28.8 1.0 CG E:HIS206 4.2 29.9 1.0 CB E:ASP311 4.2 25.8 1.0 CG E:HIS167 4.2 22.2 1.0 ND1 E:HIS167 4.3 22.1 1.0 CG2 E:VAL171 4.7 21.0 1.0 O5' E:XG4705 4.7 18.9 1.0 CA E:ASP311 4.8 25.0 1.0 CZ E:ARG164 4.9 35.8 1.0

Iron binding site 6 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


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 Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe701 b:28.6 occ:1.00 OD1 F:ASP311 1.9 24.0 1.0 OD2 F:ASP207 1.9 38.2 1.0 NE2 F:HIS167 2.2 30.1 1.0 O2A F:XG4705 2.2 22.3 1.0 NE2 F:HIS206 2.3 37.0 1.0 CG F:ASP311 2.7 24.2 1.0 OD2 F:ASP311 2.9 24.1 1.0 CG F:ASP207 2.9 38.2 1.0 PA F:XG4705 3.1 23.3 1.0 CD2 F:HIS167 3.2 30.1 1.0 CE1 F:HIS167 3.2 29.7 1.0 CD2 F:HIS206 3.2 37.3 1.0 CE1 F:HIS206 3.2 36.9 1.0 OD1 F:ASP207 3.3 36.2 1.0 O1A F:XG4705 3.4 23.3 1.0 NH2 F:ARG164 3.5 35.7 1.0 N3A F:XG4705 3.6 23.0 1.0 MG F:MG702 3.6 12.4 1.0 CB F:ASP207 4.1 38.3 1.0 CB F:ASP311 4.1 24.3 1.0 ND1 F:HIS167 4.3 29.1 1.0 CG F:HIS167 4.3 29.3 1.0 ND1 F:HIS206 4.3 36.9 1.0 CG F:HIS206 4.3 37.3 1.0 O5' F:XG4705 4.5 22.3 1.0 CA F:ASP311 4.8 24.3 1.0 CG2 F:VAL171 4.8 26.4 1.0 CZ F:ARG164 4.8 34.4 1.0

Iron binding site 7 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


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 Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe702 b:19.2 occ:1.00 OD2 G:ASP207 1.9 24.6 1.0 OD1 G:ASP311 1.9 22.0 1.0 NE2 G:HIS206 2.1 25.3 1.0 O2A G:XG4706 2.3 17.4 1.0 NE2 G:HIS167 2.4 20.6 1.0 CG G:ASP311 2.7 22.3 1.0 CG G:ASP207 2.7 24.6 1.0 OD2 G:ASP311 2.8 22.0 1.0 CD2 G:HIS206 3.0 25.9 1.0 PA G:XG4706 3.0 18.1 1.0 OD1 G:ASP207 3.1 22.6 1.0 CE1 G:HIS206 3.1 25.3 1.0 O1A G:XG4706 3.2 18.1 1.0 CD2 G:HIS167 3.3 20.6 1.0 MG G:MG703 3.3 11.2 1.0 CE1 G:HIS167 3.4 20.6 1.0 N3A G:XG4706 3.5 18.2 1.0 NH2 G:ARG164 3.6 27.8 1.0 CB G:ASP207 4.0 25.4 1.0 CG G:HIS206 4.1 26.1 1.0 CB G:ASP311 4.1 22.5 1.0 ND1 G:HIS206 4.2 25.4 1.0 CG G:HIS167 4.5 20.4 1.0 O5' G:XG4706 4.5 17.2 1.0 ND1 G:HIS167 4.5 20.5 1.0 CA G:ASP311 4.8 22.7 1.0 CG2 G:VAL171 4.9 20.9 1.0 NE2 G:HIS233 4.9 32.3 1.0 CZ G:ARG164 5.0 27.6 1.0

Iron binding site 8 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


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 Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ H:Fe702 b:13.7 occ:1.00 OD1 H:ASP311 1.8 17.6 1.0 OD2 H:ASP207 1.9 24.9 1.0 NE2 H:HIS206 2.1 25.4 1.0 NE2 H:HIS167 2.3 16.4 1.0 O2A H:XG4706 2.5 13.6 1.0 CG H:ASP311 2.7 17.8 1.0 CG H:ASP207 2.8 24.6 1.0 OD2 H:ASP311 2.9 17.9 1.0 CD2 H:HIS206 3.1 25.3 1.0 CE1 H:HIS206 3.1 25.5 1.0 CD2 H:HIS167 3.2 16.6 1.0 PA H:XG4706 3.2 13.7 1.0 OD1 H:ASP207 3.2 23.2 1.0 O1A H:XG4706 3.2 13.6 1.0 CE1 H:HIS167 3.3 16.4 1.0 NH1 H:ARG164 3.6 22.7 1.0 MG H:MG703 3.7 11.0 1.0 N3A H:XG4706 3.9 13.7 1.0 CB H:ASP207 4.1 24.9 1.0 CB H:ASP311 4.1 17.9 1.0 CG H:HIS206 4.2 25.5 1.0 ND1 H:HIS206 4.2 25.2 1.0 ND1 H:HIS167 4.4 16.5 1.0 CG H:HIS167 4.4 16.7 1.0 O5' H:XG4706 4.6 13.1 1.0 CA H:ASP311 4.8 17.9 1.0 CG2 H:VAL171 4.8 12.9 1.0 CZ H:ARG164 4.9 22.1 1.0

Iron binding site 9 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ I:Fe701 b:37.5 occ:1.00 OD2 I:ASP207 1.7 40.9 1.0 OD1 I:ASP311 2.0 37.4 1.0 NE2 I:HIS206 2.1 55.4 1.0 NE2 I:HIS167 2.3 33.2 1.0 O2A I:XG4705 2.5 35.1 1.0 CG I:ASP207 2.6 40.4 1.0 CG I:ASP311 2.8 37.9 1.0 CD2 I:HIS206 3.0 54.0 1.0 OD2 I:ASP311 3.0 38.2 1.0 CE1 I:HIS206 3.1 55.0 1.0 OD1 I:ASP207 3.1 36.6 1.0 CD2 I:HIS167 3.2 33.5 1.0 PA I:XG4705 3.2 35.4 1.0 O1A I:XG4705 3.3 34.7 1.0 CE1 I:HIS167 3.3 34.0 1.0 NH2 I:ARG164 3.5 43.1 1.0 MG I:MG702 3.6 13.7 1.0 N3A I:XG4705 3.8 35.4 1.0 CB I:ASP207 3.9 41.4 1.0 ND1 I:HIS206 4.1 51.8 1.0 CG I:HIS206 4.1 51.7 1.0 CB I:ASP311 4.3 37.8 1.0 CG I:HIS167 4.4 33.8 1.0 ND1 I:HIS167 4.4 33.4 1.0 O5' I:XG4705 4.6 36.4 1.0 CZ I:ARG164 4.9 42.6 1.0 CG2 I:VAL171 4.9 41.1 1.0 NE2 I:HIS233 4.9 58.3 1.0 CA I:ASP311 4.9 36.7 1.0 CA I:ASP207 5.0 44.4 1.0

Iron binding site 10 out of 16 in the Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Crystal Structure of Tetrameric Human D137N-SAMHD1 (Residues 109-626) with Xtp, Dgmpnpp and Mg within 5.0Å range: probe atom residue distance (Å) B Occ J:Fe702 b:18.7 occ:1.00 OD2 J:ASP207 1.8 41.0 1.0 OD1 J:ASP311 1.9 30.0 1.0 NE2 J:HIS167 2.1 20.0 1.0 NE2 J:HIS206 2.2 31.4 1.0 O2A J:XG4706 2.3 15.8 1.0 CG J:ASP311 2.8 28.9 1.0 CG J:ASP207 2.8 38.8 1.0 OD2 J:ASP311 3.0 29.2 1.0 CD2 J:HIS167 3.1 20.2 1.0 PA J:XG4706 3.1 16.1 1.0 CE1 J:HIS206 3.2 31.2 1.0 CD2 J:HIS206 3.2 31.1 1.0 CE1 J:HIS167 3.2 20.1 1.0 OD1 J:ASP207 3.3 36.8 1.0 O1A J:XG4706 3.4 15.7 1.0 NH1 J:ARG164 3.4 38.9 1.0 MG J:MG703 3.7 11.0 1.0 N3A J:XG4706 3.8 16.3 1.0 CB J:ASP207 4.0 38.5 1.0 CB J:ASP311 4.2 27.9 1.0 CG J:HIS167 4.3 20.2 1.0 ND1 J:HIS206 4.3 31.8 1.0 ND1 J:HIS167 4.3 20.2 1.0 CG J:HIS206 4.3 32.4 1.0 O5' J:XG4706 4.4 15.7 1.0 CZ J:ARG164 4.8 39.5 1.0 CG2 J:VAL171 4.8 18.9 1.0 CA J:ASP311 4.9 26.6 1.0 C5' J:XG4706 5.0 15.5 1.0

E.R.Morris, S.Kunzelmann, S.J.Caswell, L.H.Arnold, A.G.Purkiss, G.Kelly, I.A.Taylor. Crystal Structures of SAMHD1 Inhibitor Complexes Reveal the Mechanism of Water-Mediated Dntp Hydrolysis Nat Commun 2020.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-020-16983-2