Iron in PDB 4n7b: Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum

The structure of Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum, PDB code: 4n7b was solved by I.Rekittke, H.Jomaa, U.Ermler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.05 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.960, 115.960, 76.930, 90.00, 90.00, 120.00
R / Rfree (%)	17.2 / 19.5

The structure of Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Iron atom in the Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum (pdb code 4n7b). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum, PDB code: 4n7b:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:27.0 occ:1.00 FE1 A:F3S401 0.0 27.0 1.0 S1 A:F3S401 2.2 24.1 1.0 S3 A:F3S401 2.2 22.7 1.0 S2 A:F3S401 2.2 27.5 1.0 SG A:CYS14 2.3 29.5 1.0 FE4 A:F3S401 2.6 26.9 1.0 FE3 A:F3S401 2.7 26.6 1.0 HB2 A:CYS14 3.3 25.1 1.0 CB A:CYS14 3.4 20.9 1.0 HB3 A:CYS14 3.6 25.1 1.0 H A:GLY16 3.6 41.2 1.0 HA3 A:GLY16 3.6 28.3 1.0 HG23 A:VAL17 3.7 31.0 1.0 S4 A:F3S401 3.8 30.3 1.0 O A:HOH538 3.9 51.5 1.0 HB1 A:ALA267 3.9 34.7 1.0 H A:VAL17 3.9 29.7 1.0 HB3 A:ALA198 4.0 26.6 1.0 N A:GLY16 4.3 34.4 1.0 CA A:GLY16 4.3 23.6 1.0 N A:VAL17 4.5 24.8 1.0 O A:HOH648 4.5 52.0 1.0 HB2 A:ALA198 4.6 26.6 1.0 HB3 A:ALA267 4.6 34.7 1.0 CB A:ALA267 4.6 28.9 1.0 CB A:ALA198 4.6 22.2 1.0 CG2 A:VAL17 4.6 25.8 1.0 O A:HOH606 4.7 39.6 1.0 SG A:CYS196 4.7 27.4 1.0 SG A:CYS98 4.7 29.2 1.0 CA A:CYS14 4.7 18.0 1.0 HB1 A:ALA198 4.8 26.6 1.0 C A:GLY16 4.8 26.4 1.0 H A:CYS14 4.9 24.6 1.0 HG21 A:VAL17 4.9 31.0 1.0 HB2 A:ALA267 4.9 34.7 1.0 HB2 A:CYS98 5.0 35.1 1.0 HB A:VAL17 5.0 30.1 1.0

Iron binding site 2 out of 3 in the Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:26.6 occ:1.00 FE3 A:F3S401 0.0 26.6 1.0 S3 A:F3S401 2.2 22.7 1.0 S1 A:F3S401 2.2 24.1 1.0 S4 A:F3S401 2.2 30.3 1.0 SG A:CYS98 2.3 29.2 1.0 FE4 A:F3S401 2.7 26.9 1.0 FE1 A:F3S401 2.7 27.0 1.0 HB2 A:CYS98 3.2 35.1 1.0 CB A:CYS98 3.2 29.2 1.0 HA3 A:GLY16 3.2 28.3 1.0 HB3 A:CYS98 3.3 35.1 1.0 HB2 A:LEU100 3.6 36.8 1.0 O A:HOH538 3.9 51.5 1.0 HD12 A:LEU100 3.9 31.7 1.0 S2 A:F3S401 3.9 27.5 1.0 HG23 A:VAL101 4.0 30.1 1.0 H A:GLY16 4.1 41.2 1.0 HZ3 A:TRP303 4.1 35.5 1.0 HH2 A:TRP303 4.2 33.5 1.0 CA A:GLY16 4.2 23.6 1.0 H A:LEU100 4.3 35.9 1.0 CB A:LEU100 4.6 30.6 1.0 HA2 A:GLY16 4.6 28.3 1.0 N A:GLY16 4.6 34.4 1.0 CA A:CYS98 4.6 32.0 1.0 H A:VAL101 4.6 29.5 1.0 SG A:CYS14 4.6 29.5 1.0 HB2 A:CYS196 4.7 26.0 1.0 HB3 A:CYS196 4.8 26.0 1.0 SG A:CYS196 4.8 27.4 1.0 CZ3 A:TRP303 4.8 29.6 1.0 CD1 A:LEU100 4.8 26.4 1.0 CH2 A:TRP303 4.8 27.9 1.0 HA A:CYS98 4.8 38.4 1.0 HG A:LEU100 4.8 37.2 1.0 CG2 A:VAL101 5.0 25.1 1.0 HE1 A:TYR197 5.0 32.7 1.0

Iron binding site 3 out of 3 in the Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of the E-1-Hydroxy-2-Methyl-But-2-Enyl-4-Diphosphate Reductase From Plasmodium Falciparum within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:26.9 occ:1.00 FE4 A:F3S401 0.0 26.9 1.0 S4 A:F3S401 2.2 30.3 1.0 S3 A:F3S401 2.2 22.7 1.0 S2 A:F3S401 2.2 27.5 1.0 SG A:CYS196 2.3 27.4 1.0 FE1 A:F3S401 2.6 27.0 1.0 FE3 A:F3S401 2.7 26.6 1.0 CB A:CYS196 3.3 21.7 1.0 HB3 A:CYS196 3.3 26.0 1.0 HB2 A:CYS196 3.3 26.0 1.0 HB3 A:ALA198 3.5 26.6 1.0 O A:HOH538 3.7 51.5 1.0 S1 A:F3S401 3.7 24.1 1.0 HG1 A:THR199 3.8 23.6 1.0 HB A:THR166 4.0 29.1 1.0 HD12 A:LEU100 4.1 31.7 1.0 H A:ALA198 4.3 27.3 1.0 CB A:ALA198 4.4 22.2 1.0 H A:THR199 4.4 31.6 1.0 HB2 A:LEU100 4.4 36.8 1.0 HB2 A:ALA198 4.5 26.6 1.0 OG1 A:THR199 4.5 19.7 1.0 OG1 A:THR166 4.6 29.7 1.0 HG22 A:THR167 4.6 33.8 1.0 CA A:CYS196 4.7 22.2 1.0 HB2 A:CYS14 4.7 25.1 1.0 SG A:CYS14 4.7 29.5 1.0 HG23 A:THR167 4.7 33.8 1.0 CB A:THR166 4.8 24.3 1.0 H A:CYS196 4.8 30.3 1.0 O A:HOH502 4.8 24.2 1.0 HE1 A:TYR197 4.8 32.7 1.0 SG A:CYS98 4.8 29.2 1.0 HB1 A:ALA198 4.9 26.6 1.0 HD13 A:LEU100 4.9 31.7 1.0 CD1 A:LEU100 5.0 26.4 1.0

I.Rekittke, E.Olkhova, J.Wiesner, U.Demmer, E.Warkentin, H.Jomaa, U.Ermler. Structure of the (E)-4-Hydroxy-3-Methyl-But-2-Enyl-Diphosphate Reductase From Plasmodium Falciparum. Febs Lett. V. 587 3968 2013.
ISSN: ISSN 0014-5793
PubMed: 24188825
DOI: 10.1016/J.FEBSLET.2013.10.029