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Iron in PDB 7a5y: Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg

Protein crystallography data

The structure of Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg, PDB code: 7a5y was solved by E.R.Morris, S.Kunzelmann, S.J.Caswell, A.Purkiss, I.A.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 153.15 / 2.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.193, 181.263, 286.331, 90, 90, 90
R / Rfree (%) 21 / 24

Other elements in 7a5y:

The structure of Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg also contains other interesting chemical elements:

Magnesium (Mg) 24 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg (pdb code 7a5y). 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 Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg, PDB code: 7a5y:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 7a5y

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Iron binding site 1 out of 8 in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) 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 H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe701

b:21.5
occ:1.00
OD2 A:ASP207 2.0 21.5 1.0
O A:HOH901 2.0 17.8 1.0
NE2 A:HIS167 2.1 16.9 1.0
NE2 A:HIS206 2.1 25.8 1.0
OD1 A:ASP311 2.1 21.2 1.0
S1A A:T8T704 2.6 25.8 1.0
CE1 A:HIS167 3.0 17.4 1.0
CG A:ASP311 3.0 21.0 1.0
CG A:ASP207 3.0 22.6 1.0
CD2 A:HIS206 3.0 25.4 1.0
CD2 A:HIS167 3.2 17.0 1.0
CE1 A:HIS206 3.2 26.1 1.0
OD2 A:ASP311 3.3 21.5 1.0
OD1 A:ASP207 3.6 23.3 1.0
MG A:MG702 3.8 22.8 1.0
PA A:T8T704 3.9 25.9 1.0
NH2 A:ARG164 4.1 29.2 1.0
O2A A:T8T704 4.1 26.2 1.0
ND1 A:HIS167 4.2 16.8 1.0
CB A:ASP207 4.2 22.6 1.0
O3A A:T8T704 4.2 24.9 1.0
CG A:HIS206 4.2 24.7 1.0
ND1 A:HIS206 4.3 24.8 1.0
CG A:HIS167 4.3 16.9 1.0
CB A:ASP311 4.4 20.6 1.0
CG2 A:VAL171 4.6 19.0 1.0
O A:HOH930 4.8 22.1 1.0
NE2 A:GLN149 4.9 19.8 1.0
O A:HOH905 5.0 18.0 1.0

Iron binding site 2 out of 8 in 7a5y

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Iron binding site 2 out of 8 in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) 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 H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe703

b:18.9
occ:1.00
OD2 B:ASP207 2.0 17.4 1.0
NE2 B:HIS206 2.0 14.6 1.0
NE2 B:HIS167 2.1 19.0 1.0
O B:HOH809 2.2 8.4 1.0
OD1 B:ASP311 2.2 19.4 1.0
S1A B:T8T706 2.5 20.1 1.0
CD2 B:HIS206 2.9 15.7 1.0
CG B:ASP207 3.0 18.2 1.0
CG B:ASP311 3.1 20.7 1.0
CE1 B:HIS167 3.1 20.8 1.0
CE1 B:HIS206 3.1 14.5 1.0
CD2 B:HIS167 3.2 19.9 1.0
OD2 B:ASP311 3.3 21.4 1.0
OD1 B:ASP207 3.5 19.2 1.0
MG B:MG704 3.7 32.1 1.0
PA B:T8T706 3.8 22.5 1.0
O2A B:T8T706 4.1 23.1 1.0
CB B:ASP207 4.1 18.2 1.0
NH1 B:ARG164 4.1 23.9 1.0
CG B:HIS206 4.1 16.5 1.0
ND1 B:HIS206 4.2 15.6 1.0
O3A B:T8T706 4.2 22.5 1.0
ND1 B:HIS167 4.2 20.2 1.0
CG B:HIS167 4.3 19.0 1.0
CB B:ASP311 4.4 21.9 1.0
CG2 B:VAL171 4.6 20.5 1.0
O B:HOH815 5.0 13.4 1.0

Iron binding site 3 out of 8 in 7a5y

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Iron binding site 3 out of 8 in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) 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 H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe702

b:23.6
occ:1.00
OD2 C:ASP207 2.0 21.0 1.0
OD1 C:ASP311 2.1 19.6 1.0
NE2 C:HIS206 2.1 21.6 1.0
O C:HOH901 2.1 17.4 1.0
NE2 C:HIS167 2.2 19.4 1.0
S1A C:T8T705 2.5 26.6 1.0
CG C:ASP311 3.0 20.0 1.0
CD2 C:HIS206 3.0 21.9 1.0
CG C:ASP207 3.0 21.0 1.0
CE1 C:HIS167 3.1 19.4 1.0
CE1 C:HIS206 3.2 21.3 1.0
OD2 C:ASP311 3.3 21.1 1.0
CD2 C:HIS167 3.3 19.7 1.0
OD1 C:ASP207 3.5 22.3 1.0
MG C:MG703 3.8 23.1 1.0
PA C:T8T705 3.8 28.6 1.0
O2A C:T8T705 4.1 27.8 1.0
O3A C:T8T705 4.1 25.5 1.0
NH2 C:ARG164 4.1 28.3 1.0
CG C:HIS206 4.2 22.2 1.0
CB C:ASP207 4.2 21.4 1.0
ND1 C:HIS206 4.2 22.1 1.0
ND1 C:HIS167 4.3 18.8 1.0
CB C:ASP311 4.3 20.4 1.0
CG C:HIS167 4.4 19.1 1.0
CG2 C:VAL171 4.6 24.3 1.0
O C:HOH907 4.9 29.5 1.0
O C:HOH917 4.9 17.1 1.0
CA C:ASP311 5.0 20.4 1.0

Iron binding site 4 out of 8 in 7a5y

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Iron binding site 4 out of 8 in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) 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 H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe703

b:22.2
occ:1.00
O D:HOH802 1.9 13.3 1.0
OD2 D:ASP207 2.0 24.1 1.0
NE2 D:HIS206 2.1 22.3 1.0
OD1 D:ASP311 2.1 23.6 1.0
NE2 D:HIS167 2.1 15.1 1.0
S1A D:T8T706 2.5 21.8 1.0
CD2 D:HIS206 3.0 22.8 1.0
CG D:ASP311 3.0 23.6 1.0
CE1 D:HIS167 3.0 15.1 1.0
CG D:ASP207 3.0 24.6 1.0
CE1 D:HIS206 3.1 22.4 1.0
CD2 D:HIS167 3.2 15.4 1.0
OD2 D:ASP311 3.3 25.4 1.0
OD1 D:ASP207 3.5 26.8 1.0
MG D:MG704 3.7 26.8 1.0
PA D:T8T706 3.8 22.6 1.0
O2A D:T8T706 3.9 22.4 1.0
NH2 D:ARG164 4.1 31.6 1.0
CG D:HIS206 4.2 22.6 1.0
CB D:ASP207 4.2 23.5 1.0
ND1 D:HIS167 4.2 15.3 1.0
ND1 D:HIS206 4.2 21.4 1.0
O3A D:T8T706 4.3 21.7 1.0
CG D:HIS167 4.3 15.5 1.0
CB D:ASP311 4.4 22.8 1.0
CG2 D:VAL171 4.6 19.5 1.0
O D:HOH825 4.8 26.6 1.0
O D:HOH816 4.9 26.6 1.0

Iron binding site 5 out of 8 in 7a5y

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Iron binding site 5 out of 8 in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) 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 H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe701

b:18.1
occ:1.00
O E:HOH802 1.9 16.3 1.0
OD2 E:ASP207 2.0 19.7 1.0
NE2 E:HIS206 2.1 20.3 1.0
NE2 E:HIS167 2.1 20.4 1.0
OD1 E:ASP311 2.1 22.7 1.0
S1A E:T8T705 2.5 25.3 1.0
CD2 E:HIS206 3.0 21.1 1.0
CE1 E:HIS167 3.0 21.0 1.0
CG E:ASP311 3.0 22.7 1.0
CG E:ASP207 3.0 20.2 1.0
CE1 E:HIS206 3.1 19.9 1.0
CD2 E:HIS167 3.1 20.7 1.0
OD2 E:ASP311 3.3 22.6 1.0
OD1 E:ASP207 3.5 20.5 1.0
PA E:T8T705 3.8 25.6 1.0
MG E:MG702 3.8 24.5 1.0
O2A E:T8T705 4.1 25.7 1.0
NH2 E:ARG164 4.1 24.2 1.0
CG E:HIS206 4.1 21.4 1.0
ND1 E:HIS167 4.2 19.6 1.0
ND1 E:HIS206 4.2 20.6 1.0
CB E:ASP207 4.2 20.3 1.0
CG E:HIS167 4.2 20.0 1.0
CB E:ASP311 4.4 21.5 1.0
O3A E:T8T705 4.4 24.5 1.0
CG2 E:VAL171 4.5 24.5 1.0
NE2 E:GLN149 5.0 23.7 1.0
CA E:ASP311 5.0 20.6 1.0

Iron binding site 6 out of 8 in 7a5y

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Iron binding site 6 out of 8 in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) 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 H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Fe703

b:18.0
occ:1.00
OD2 F:ASP207 1.9 19.9 1.0
NE2 F:HIS206 2.0 16.6 1.0
O F:HOH803 2.1 7.8 1.0
NE2 F:HIS167 2.1 18.7 1.0
OD1 F:ASP311 2.2 24.8 1.0
S1A F:T8T707 2.5 20.1 1.0
CD2 F:HIS206 2.9 17.5 1.0
CG F:ASP207 3.0 20.8 1.0
CE1 F:HIS167 3.1 19.8 1.0
CG F:ASP311 3.1 23.9 1.0
CE1 F:HIS206 3.1 16.3 1.0
CD2 F:HIS167 3.2 19.1 1.0
OD2 F:ASP311 3.3 25.8 1.0
OD1 F:ASP207 3.5 22.7 1.0
MG F:MG704 3.7 33.9 1.0
PA F:T8T707 3.7 24.6 1.0
O2A F:T8T707 3.9 25.6 1.0
NH2 F:ARG164 4.1 29.1 1.0
CG F:HIS206 4.1 18.4 1.0
CB F:ASP207 4.1 20.4 1.0
ND1 F:HIS206 4.2 17.0 1.0
O3A F:T8T707 4.2 25.1 1.0
ND1 F:HIS167 4.2 19.1 1.0
CG F:HIS167 4.3 18.6 1.0
CB F:ASP311 4.4 23.6 1.0
CG2 F:VAL171 4.6 21.2 1.0
O F:HOH818 4.8 34.3 1.0
O F:HOH815 4.9 19.0 1.0

Iron binding site 7 out of 8 in 7a5y

Go back to Iron Binding Sites List in 7a5y
Iron binding site 7 out of 8 in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) 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 H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe701

b:23.8
occ:1.00
OD2 G:ASP207 2.0 27.2 1.0
O G:HOH802 2.0 5.5 1.0
NE2 G:HIS206 2.1 25.9 1.0
NE2 G:HIS167 2.1 23.5 1.0
OD1 G:ASP311 2.2 24.1 1.0
S1A G:T8T704 2.5 31.5 1.0
CG G:ASP207 3.0 26.7 1.0
CE1 G:HIS167 3.0 23.8 1.0
CD2 G:HIS206 3.0 26.2 1.0
CG G:ASP311 3.1 25.2 1.0
CE1 G:HIS206 3.1 25.2 1.0
CD2 G:HIS167 3.1 23.5 1.0
OD2 G:ASP311 3.3 27.7 1.0
OD1 G:ASP207 3.5 27.8 1.0
MG G:MG702 3.7 30.3 1.0
PA G:T8T704 3.8 31.5 1.0
NH2 G:ARG164 4.1 30.9 1.0
O2A G:T8T704 4.1 32.8 1.0
CB G:ASP207 4.1 27.0 1.0
ND1 G:HIS167 4.1 22.8 1.0
CG G:HIS206 4.2 26.8 1.0
ND1 G:HIS206 4.2 26.0 1.0
CG G:HIS167 4.2 22.1 1.0
O3A G:T8T704 4.3 31.8 1.0
CB G:ASP311 4.4 24.7 1.0
CG2 G:VAL171 4.6 27.9 1.0
O G:HOH823 4.9 16.3 1.0
NE2 G:GLN149 5.0 24.2 1.0

Iron binding site 8 out of 8 in 7a5y

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Iron binding site 8 out of 8 in the Crystal Structure of Tetrameric Human H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) 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 H215A-SAMHD1 (Residues 109-626) with Rp-Dgtp-Alphas (T8T) and Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Fe703

b:23.2
occ:1.00
OD2 H:ASP207 2.0 20.4 1.0
NE2 H:HIS167 2.1 20.6 1.0
NE2 H:HIS206 2.1 21.9 1.0
OD1 H:ASP311 2.1 20.1 1.0
O H:HOH802 2.3 18.3 1.0
S1A H:T8T706 2.6 24.8 1.0
CE1 H:HIS167 3.0 20.6 1.0
CG H:ASP311 3.0 21.7 1.0
CG H:ASP207 3.0 21.9 1.0
CD2 H:HIS206 3.0 21.6 1.0
CD2 H:HIS167 3.2 19.6 1.0
CE1 H:HIS206 3.2 21.6 1.0
OD2 H:ASP311 3.2 23.1 1.0
OD1 H:ASP207 3.5 23.1 1.0
PA H:T8T706 3.8 24.6 1.0
MG H:MG704 3.9 21.9 1.0
O2A H:T8T706 3.9 25.1 1.0
NH2 H:ARG164 4.1 27.5 1.0
ND1 H:HIS167 4.1 19.8 1.0
CB H:ASP207 4.2 21.4 1.0
O3A H:T8T706 4.2 24.4 1.0
CG H:HIS206 4.2 21.6 1.0
ND1 H:HIS206 4.2 21.9 1.0
CG H:HIS167 4.3 19.2 1.0
CB H:ASP311 4.4 21.5 1.0
CG2 H:VAL171 4.6 19.9 1.0
O H:HOH824 4.9 15.8 1.0
O H:HOH815 4.9 23.6 1.0
NE2 H:GLN149 5.0 28.5 1.0

Reference:

E.R.Morris, S.Kunzelmann, S.J.Caswell, A.G.Purkiss, G.Kelly, I.A.Taylor. Probing the Catalytic Mechanism and Inhibition of SAMHD1 Using the Differential Properties of R P - and S P -Dntp Alpha S Diastereomers. Biochemistry 2021.
ISSN: ISSN 0006-2960
PubMed: 33988981
DOI: 10.1021/ACS.BIOCHEM.0C00944
Page generated: Wed Aug 7 21:46:31 2024

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