Iron in PDB 3whm: Structure of Hemoglobin Complex with 18-Crown-6

The structure of Structure of Hemoglobin Complex with 18-Crown-6, PDB code: 3whm was solved by C.C.Lee, L.L.Lin, A.H.J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.97 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.158, 104.638, 59.957, 90.00, 108.69, 90.00
R / Rfree (%)	20.3 / 25.3

The binding sites of Iron atom in the Structure of Hemoglobin Complex with 18-Crown-6 (pdb code 3whm). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Hemoglobin Complex with 18-Crown-6, PDB code: 3whm:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Hemoglobin Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Hemoglobin Complex with 18-Crown-6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:15.5 occ:1.00 FE A:HEM201 0.0 15.5 1.0 ND A:HEM201 1.9 15.9 1.0 NA A:HEM201 2.0 16.7 1.0 O2 A:OXY203 2.0 23.7 1.0 NC A:HEM201 2.1 14.9 1.0 NB A:HEM201 2.1 15.5 1.0 NE2 A:HIS87 2.1 13.7 1.0 O1 A:OXY203 2.7 26.6 1.0 C1D A:HEM201 2.9 15.4 1.0 C4D A:HEM201 2.9 16.7 1.0 C1A A:HEM201 3.0 18.2 1.0 C4B A:HEM201 3.0 15.0 1.0 C4A A:HEM201 3.0 17.7 1.0 C1B A:HEM201 3.1 15.7 1.0 C4C A:HEM201 3.1 14.4 1.0 C1C A:HEM201 3.1 14.3 1.0 CE1 A:HIS87 3.1 13.9 1.0 CD2 A:HIS87 3.1 14.0 1.0 CHA A:HEM201 3.4 17.6 1.0 CHD A:HEM201 3.4 14.7 1.0 CHC A:HEM201 3.4 14.7 1.0 CHB A:HEM201 3.5 16.5 1.0 C2D A:HEM201 4.2 16.5 1.0 C3D A:HEM201 4.2 16.6 1.0 NE2 A:HIS58 4.2 18.3 1.0 C2A A:HEM201 4.2 19.3 1.0 ND1 A:HIS87 4.2 13.8 1.0 C3A A:HEM201 4.2 18.8 1.0 CG A:HIS87 4.3 14.5 1.0 C2C A:HEM201 4.3 13.7 1.0 C2B A:HEM201 4.3 15.7 1.0 C3C A:HEM201 4.3 13.4 1.0 C3B A:HEM201 4.3 15.5 1.0 CE1 A:HIS58 4.6 18.9 1.0 CG2 A:VAL62 5.0 16.9 1.0

Iron binding site 2 out of 4 in the Structure of Hemoglobin Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Hemoglobin Complex with 18-Crown-6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:13.2 occ:1.00 FE B:HEM201 0.0 13.2 1.0 ND B:HEM201 1.9 13.8 1.0 O1 B:OXY203 2.0 22.6 1.0 NA B:HEM201 2.0 13.5 1.0 NC B:HEM201 2.1 12.3 1.0 NB B:HEM201 2.1 12.4 1.0 NE2 B:HIS92 2.1 21.1 1.0 O2 B:OXY203 2.8 26.0 1.0 C4D B:HEM201 2.9 14.5 1.0 C1D B:HEM201 2.9 14.0 1.0 C1A B:HEM201 3.0 14.0 1.0 C4A B:HEM201 3.0 14.0 1.0 C4C B:HEM201 3.1 12.9 1.0 C4B B:HEM201 3.1 12.1 1.0 C1B B:HEM201 3.1 12.7 1.0 C1C B:HEM201 3.1 12.0 1.0 CD2 B:HIS92 3.1 21.0 1.0 CE1 B:HIS92 3.1 20.3 1.0 CHA B:HEM201 3.4 14.0 1.0 CHD B:HEM201 3.4 13.6 1.0 CHB B:HEM201 3.5 13.0 1.0 CHC B:HEM201 3.5 11.8 1.0 NE2 B:HIS63 4.1 11.0 1.0 C3D B:HEM201 4.2 15.3 1.0 C2D B:HEM201 4.2 15.3 1.0 C2A B:HEM201 4.2 14.9 1.0 C3A B:HEM201 4.2 14.6 1.0 ND1 B:HIS92 4.2 20.4 1.0 CG B:HIS92 4.3 21.5 1.0 C3C B:HEM201 4.3 12.7 1.0 C2C B:HEM201 4.3 12.1 1.0 C2B B:HEM201 4.3 12.4 1.0 C3B B:HEM201 4.3 12.3 1.0 CE1 B:HIS63 4.7 11.5 1.0 CG2 B:VAL67 4.9 10.7 1.0

Iron binding site 3 out of 4 in the Structure of Hemoglobin Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Hemoglobin Complex with 18-Crown-6 within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe201 b:12.3 occ:1.00 FE E:HEM201 0.0 12.3 1.0 ND E:HEM201 1.9 12.1 1.0 O2 E:OXY204 1.9 18.2 1.0 NA E:HEM201 2.0 12.5 1.0 NC E:HEM201 2.1 11.9 1.0 NB E:HEM201 2.1 12.6 1.0 NE2 E:HIS87 2.1 14.2 1.0 O1 E:OXY204 2.6 21.8 1.0 C1D E:HEM201 2.9 11.7 1.0 C4D E:HEM201 2.9 12.3 1.0 C1A E:HEM201 3.0 13.0 1.0 C4A E:HEM201 3.0 12.7 1.0 C4C E:HEM201 3.1 11.4 1.0 CE1 E:HIS87 3.1 14.2 1.0 C1C E:HEM201 3.1 11.8 1.0 C4B E:HEM201 3.1 12.3 1.0 C1B E:HEM201 3.1 12.4 1.0 CD2 E:HIS87 3.2 14.1 1.0 CHD E:HEM201 3.4 11.5 1.0 CHA E:HEM201 3.4 12.8 1.0 CHB E:HEM201 3.5 12.3 1.0 CHC E:HEM201 3.5 11.9 1.0 C2D E:HEM201 4.2 12.0 1.0 NE2 E:HIS58 4.2 14.1 1.0 C3D E:HEM201 4.2 12.4 1.0 ND1 E:HIS87 4.2 13.8 1.0 C2A E:HEM201 4.2 13.5 1.0 C3A E:HEM201 4.2 13.1 1.0 C3C E:HEM201 4.3 11.2 1.0 C2C E:HEM201 4.3 11.4 1.0 CG E:HIS87 4.3 14.3 1.0 C2B E:HEM201 4.3 12.3 1.0 C3B E:HEM201 4.3 12.5 1.0 CE1 E:HIS58 4.4 14.2 1.0 CG2 E:VAL62 4.8 13.9 1.0

Iron binding site 4 out of 4 in the Structure of Hemoglobin Complex with 18-Crown-6


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Hemoglobin Complex with 18-Crown-6 within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe201 b:27.8 occ:1.00 FE F:HEM201 0.0 27.8 1.0 ND F:HEM201 1.9 28.8 1.0 NA F:HEM201 2.0 27.4 1.0 NC F:HEM201 2.1 28.2 1.0 NB F:HEM201 2.1 27.0 1.0 NE2 F:HIS92 2.4 32.6 1.0 C4D F:HEM201 2.9 29.0 1.0 C1D F:HEM201 2.9 27.7 1.0 C1A F:HEM201 3.0 29.3 1.0 C4A F:HEM201 3.1 28.4 1.0 C4B F:HEM201 3.1 26.4 1.0 C4C F:HEM201 3.1 27.1 1.0 C1C F:HEM201 3.1 27.0 1.0 C1B F:HEM201 3.1 26.6 1.0 CD2 F:HIS92 3.2 34.1 1.0 CHA F:HEM201 3.4 28.5 1.0 CHD F:HEM201 3.4 28.3 1.0 CHC F:HEM201 3.4 27.3 1.0 CHB F:HEM201 3.5 27.1 1.0 CE1 F:HIS92 3.6 33.3 1.0 NE2 F:HIS63 4.1 22.4 1.0 C2D F:HEM201 4.2 29.0 1.0 C3D F:HEM201 4.2 29.5 1.0 C2A F:HEM201 4.2 29.5 1.0 C3A F:HEM201 4.2 28.2 1.0 C2C F:HEM201 4.3 27.0 1.0 C3C F:HEM201 4.3 27.7 1.0 C2B F:HEM201 4.3 26.8 1.0 C3B F:HEM201 4.3 26.3 1.0 CG F:HIS92 4.4 35.5 1.0 CE1 F:HIS63 4.5 22.7 1.0 ND1 F:HIS92 4.6 33.6 1.0 CG2 F:VAL67 4.8 20.2 1.0

C.C.Lee, M.Maestre-Reyna, K.C.Hsu, H.C.Wang, C.I.Liu, W.Y.Jeng, L.L.Lin, R.Wood, C.C.Chou, J.M.Yang, A.H.J.Wang. Crowning Proteins: Modulating the Protein Surface Properties Using Crown Ethers. Angew.Chem.Int.Ed.Engl. 2014.
ISSN: ESSN 1521-3773
PubMed: 25287606
DOI: 10.1002/ANIE.201405664