Iron in PDB 3wcp: Deoxyhemoglobin Sh-Drug Complex

The structure of Deoxyhemoglobin Sh-Drug Complex, PDB code: 3wcp was solved by M.K.Safo, T.P.Ko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.94
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.719, 96.924, 65.087, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 26.3

The binding sites of Iron atom in the Deoxyhemoglobin Sh-Drug Complex (pdb code 3wcp). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Deoxyhemoglobin Sh-Drug Complex, PDB code: 3wcp:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Deoxyhemoglobin Sh-Drug Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Deoxyhemoglobin Sh-Drug Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:30.7 occ:1.00 FE A:HEM201 0.0 30.7 1.0 NC A:HEM201 2.0 28.1 1.0 ND A:HEM201 2.1 30.7 1.0 NB A:HEM201 2.1 29.6 1.0 NA A:HEM201 2.1 29.8 1.0 NE2 A:HIS87 2.1 29.3 1.0 C4C A:HEM201 3.1 29.0 1.0 C1C A:HEM201 3.1 27.2 1.0 CE1 A:HIS87 3.1 28.4 1.0 C4D A:HEM201 3.1 29.1 1.0 C4B A:HEM201 3.1 27.7 1.0 C1D A:HEM201 3.1 29.9 1.0 CD2 A:HIS87 3.1 29.4 1.0 C1A A:HEM201 3.2 29.7 1.0 C1B A:HEM201 3.2 29.8 1.0 C4A A:HEM201 3.2 29.3 1.0 CHA A:HEM201 3.5 30.3 1.0 CHD A:HEM201 3.5 30.4 1.0 CHC A:HEM201 3.5 26.4 1.0 O A:HOH310 3.6 27.1 1.0 CHB A:HEM201 3.6 29.0 1.0 ND1 A:HIS87 4.2 27.2 1.0 CG A:HIS87 4.3 28.5 1.0 CD1 A:LEU91 4.3 26.9 1.0 C2C A:HEM201 4.3 26.7 1.0 C3C A:HEM201 4.4 26.9 1.0 C3B A:HEM201 4.4 29.9 1.0 C2B A:HEM201 4.4 29.5 1.0 C3D A:HEM201 4.4 30.6 1.0 C2D A:HEM201 4.5 29.0 1.0 C3A A:HEM201 4.5 28.5 1.0 C2A A:HEM201 4.5 28.7 1.0 CE1 A:HIS58 4.6 27.9 1.0 NE2 A:HIS58 4.7 25.6 1.0

Iron binding site 2 out of 4 in the Deoxyhemoglobin Sh-Drug Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Deoxyhemoglobin Sh-Drug Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:34.7 occ:1.00 FE B:HEM201 0.0 34.7 1.0 ND B:HEM201 2.0 35.6 1.0 NB B:HEM201 2.1 33.8 1.0 NE2 B:HIS92 2.1 32.8 1.0 NA B:HEM201 2.1 36.2 1.0 NC B:HEM201 2.2 33.5 1.0 CE1 B:HIS92 3.1 34.5 1.0 C4B B:HEM201 3.1 33.2 1.0 C4D B:HEM201 3.1 36.3 1.0 C1A B:HEM201 3.1 36.5 1.0 CD2 B:HIS92 3.1 33.4 1.0 C1D B:HEM201 3.1 36.4 1.0 C4A B:HEM201 3.1 34.4 1.0 C1B B:HEM201 3.2 35.6 1.0 C1C B:HEM201 3.2 32.2 1.0 C4C B:HEM201 3.2 31.4 1.0 CHA B:HEM201 3.4 36.1 1.0 CHC B:HEM201 3.5 32.5 1.0 CHB B:HEM201 3.5 34.9 1.0 CHD B:HEM201 3.6 32.5 1.0 CG2 B:VAL67 4.0 29.6 1.0 ND1 B:HIS92 4.2 31.7 1.0 CG B:HIS92 4.2 31.9 1.0 NE2 B:HIS63 4.3 37.4 1.0 C3D B:HEM201 4.3 37.5 1.0 C2A B:HEM201 4.3 37.3 1.0 C3B B:HEM201 4.4 36.2 1.0 C3A B:HEM201 4.4 36.1 1.0 C2D B:HEM201 4.4 35.2 1.0 C2B B:HEM201 4.4 35.4 1.0 C2C B:HEM201 4.5 30.5 1.0 C3C B:HEM201 4.5 30.0 1.0 CE1 B:HIS63 4.6 36.4 1.0 CD1 B:LEU96 4.9 31.3 1.0

Iron binding site 3 out of 4 in the Deoxyhemoglobin Sh-Drug Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Deoxyhemoglobin Sh-Drug Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:26.7 occ:1.00 FE C:HEM201 0.0 26.7 1.0 NC C:HEM201 2.0 23.3 1.0 NA C:HEM201 2.0 28.5 1.0 NB C:HEM201 2.1 26.1 1.0 ND C:HEM201 2.1 29.1 1.0 NE2 C:HIS87 2.2 25.7 1.0 CE1 C:HIS87 3.0 26.0 1.0 C1C C:HEM201 3.0 23.9 1.0 C4B C:HEM201 3.1 24.5 1.0 C4C C:HEM201 3.1 23.5 1.0 C1B C:HEM201 3.1 24.9 1.0 C4A C:HEM201 3.1 27.0 1.0 C1A C:HEM201 3.1 31.3 1.0 C4D C:HEM201 3.2 28.3 1.0 C1D C:HEM201 3.2 26.1 1.0 CD2 C:HIS87 3.3 22.0 1.0 CHC C:HEM201 3.4 22.2 1.0 O C:HOH358 3.5 32.5 1.0 CHA C:HEM201 3.5 30.5 1.0 CHB C:HEM201 3.5 26.1 1.0 CHD C:HEM201 3.5 24.5 1.0 ND1 C:HIS87 4.2 22.3 1.0 C3B C:HEM201 4.3 25.5 1.0 C2B C:HEM201 4.3 26.6 1.0 C2C C:HEM201 4.3 24.8 1.0 C3C C:HEM201 4.3 21.3 1.0 C3A C:HEM201 4.4 28.3 1.0 CG C:HIS87 4.4 25.8 1.0 C2A C:HEM201 4.4 30.0 1.0 C3D C:HEM201 4.4 28.3 1.0 C2D C:HEM201 4.5 28.3 1.0 CD1 C:LEU91 4.5 26.1 1.0 CE1 C:HIS58 4.5 26.3 1.0 NE2 C:HIS58 4.6 30.6 1.0

Iron binding site 4 out of 4 in the Deoxyhemoglobin Sh-Drug Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Deoxyhemoglobin Sh-Drug Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:25.3 occ:1.00 FE D:HEM201 0.0 25.3 1.0 ND D:HEM201 2.0 26.1 1.0 NB D:HEM201 2.1 21.6 1.0 NA D:HEM201 2.1 21.8 1.0 NC D:HEM201 2.1 21.2 1.0 NE2 D:HIS92 2.1 23.3 1.0 CE1 D:HIS92 3.1 22.8 1.0 C1B D:HEM201 3.1 23.5 1.0 C1D D:HEM201 3.1 25.6 1.0 C1A D:HEM201 3.1 23.1 1.0 C4D D:HEM201 3.1 25.4 1.0 C4A D:HEM201 3.1 21.3 1.0 C4C D:HEM201 3.2 22.1 1.0 C1C D:HEM201 3.2 22.0 1.0 CD2 D:HIS92 3.2 22.6 1.0 C4B D:HEM201 3.2 21.6 1.0 CHB D:HEM201 3.5 22.8 1.0 CHA D:HEM201 3.5 24.8 1.0 CHD D:HEM201 3.5 24.8 1.0 CHC D:HEM201 3.6 18.5 1.0 ND1 D:HIS92 4.2 20.9 1.0 CG2 D:VAL67 4.3 21.9 1.0 NE2 D:HIS63 4.3 25.0 1.0 C3D D:HEM201 4.3 27.3 1.0 C2D D:HEM201 4.3 27.7 1.0 CG D:HIS92 4.3 24.9 1.0 C2B D:HEM201 4.3 24.2 1.0 C2A D:HEM201 4.4 22.4 1.0 C3B D:HEM201 4.4 20.7 1.0 C2C D:HEM201 4.4 19.6 1.0 C3C D:HEM201 4.4 19.5 1.0 C3A D:HEM201 4.4 19.7 1.0 CD1 D:LEU96 5.0 25.5 1.0

M.K.Safo, T.P.Ko. Deoxyhemoglobin Sh-Drug Complex To Be Published.