Iron in PDB 1nqp: Crystal Structure of Human Hemoglobin E at 1.73 A Resolution

The structure of Crystal Structure of Human Hemoglobin E at 1.73 A Resolution, PDB code: 1nqp was solved by J.Dasgupta, U.Sen, D.Choudhury, P.Dutta, S.Basu, A.Chakrabarti, A.Chakrabarty, J.K.Dattagupta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.99 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.888, 95.814, 99.084, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 21.1

The binding sites of Iron atom in the Crystal Structure of Human Hemoglobin E at 1.73 A Resolution (pdb code 1nqp). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Human Hemoglobin E at 1.73 A Resolution, PDB code: 1nqp:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Human Hemoglobin E at 1.73 A Resolution


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 Human Hemoglobin E at 1.73 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe144 b:25.0 occ:1.00 FE A:HEM144 0.0 25.0 1.0 NC A:HEM144 2.0 19.9 1.0 ND A:HEM144 2.0 18.4 1.0 NA A:HEM144 2.0 20.1 1.0 NB A:HEM144 2.1 20.0 1.0 C A:CYN150 2.2 21.4 1.0 NE2 A:HIS87 2.2 14.0 1.0 N A:CYN150 2.8 30.2 1.0 C4C A:HEM144 3.0 18.9 1.0 C1D A:HEM144 3.1 18.6 1.0 C1C A:HEM144 3.1 17.9 1.0 C4D A:HEM144 3.1 20.0 1.0 C1A A:HEM144 3.1 22.1 1.0 C4A A:HEM144 3.1 20.7 1.0 C4B A:HEM144 3.1 17.7 1.0 C1B A:HEM144 3.1 18.8 1.0 CE1 A:HIS87 3.2 16.9 1.0 CD2 A:HIS87 3.2 16.4 1.0 CHD A:HEM144 3.4 19.8 1.0 CHA A:HEM144 3.4 21.0 1.0 CHC A:HEM144 3.4 17.1 1.0 CHB A:HEM144 3.5 19.1 1.0 C2C A:HEM144 4.3 17.4 1.0 C2D A:HEM144 4.3 20.0 1.0 C3C A:HEM144 4.3 18.6 1.0 C3D A:HEM144 4.3 19.1 1.0 C2A A:HEM144 4.3 22.5 1.0 ND1 A:HIS87 4.3 17.9 1.0 C3A A:HEM144 4.3 22.4 1.0 CG A:HIS87 4.3 16.1 1.0 C3B A:HEM144 4.4 18.6 1.0 C2B A:HEM144 4.4 18.2 1.0 NE2 A:HIS58 4.4 17.6 1.0 CE1 A:HIS58 4.8 19.0 1.0 CG2 A:VAL62 5.0 17.8 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Human Hemoglobin E at 1.73 A Resolution


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 Human Hemoglobin E at 1.73 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe348 b:25.0 occ:1.00 FE B:HEM348 0.0 25.0 1.0 ND B:HEM348 2.0 21.3 1.0 NC B:HEM348 2.0 19.7 1.0 NA B:HEM348 2.1 20.3 1.0 NB B:HEM348 2.1 18.4 1.0 NE2 B:HIS92 2.2 19.4 1.0 C B:CYN350 2.2 22.6 1.0 C1D B:HEM348 3.0 21.1 1.0 C4C B:HEM348 3.1 19.7 1.0 C4D B:HEM348 3.1 22.7 1.0 C1C B:HEM348 3.1 20.2 1.0 C1A B:HEM348 3.1 21.0 1.0 N B:CYN350 3.1 29.1 1.0 C4A B:HEM348 3.1 19.6 1.0 CD2 B:HIS92 3.1 21.6 1.0 C4B B:HEM348 3.1 17.8 1.0 C1B B:HEM348 3.1 16.8 1.0 CE1 B:HIS92 3.2 21.6 1.0 CHD B:HEM348 3.4 20.6 1.0 CHA B:HEM348 3.5 21.8 1.0 CHC B:HEM348 3.5 18.6 1.0 CHB B:HEM348 3.5 19.1 1.0 ND1 B:HIS92 4.3 18.9 1.0 CG B:HIS92 4.3 20.4 1.0 C2D B:HEM348 4.3 22.5 1.0 C3C B:HEM348 4.3 20.2 1.0 C3D B:HEM348 4.3 23.3 1.0 C2C B:HEM348 4.3 18.8 1.0 C2A B:HEM348 4.3 22.6 1.0 C3A B:HEM348 4.3 21.6 1.0 C2B B:HEM348 4.4 17.8 1.0 C3B B:HEM348 4.4 17.1 1.0 NE2 B:HIS63 4.4 23.3 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Human Hemoglobin E at 1.73 A Resolution


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 Human Hemoglobin E at 1.73 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe544 b:25.0 occ:1.00 FE C:HEM544 0.0 25.0 1.0 ND C:HEM544 2.0 19.3 1.0 NC C:HEM544 2.0 16.4 1.0 NA C:HEM544 2.1 17.9 1.0 NB C:HEM544 2.1 18.0 1.0 NE2 C:HIS87 2.2 15.9 1.0 C C:CYN550 2.3 22.3 1.0 N C:CYN550 3.0 31.1 1.0 C1D C:HEM544 3.0 19.3 1.0 C4D C:HEM544 3.0 20.9 1.0 C4C C:HEM544 3.1 16.1 1.0 C1C C:HEM544 3.1 16.2 1.0 C1A C:HEM544 3.1 19.7 1.0 C4B C:HEM544 3.1 17.2 1.0 C4A C:HEM544 3.1 18.1 1.0 C1B C:HEM544 3.1 18.1 1.0 CD2 C:HIS87 3.2 18.6 1.0 CE1 C:HIS87 3.2 18.5 1.0 CHD C:HEM544 3.4 16.6 1.0 CHA C:HEM544 3.4 18.3 1.0 CHC C:HEM544 3.4 16.7 1.0 CHB C:HEM544 3.5 19.1 1.0 C2D C:HEM544 4.2 20.1 1.0 C3D C:HEM544 4.3 20.4 1.0 C2C C:HEM544 4.3 15.8 1.0 C3C C:HEM544 4.3 16.3 1.0 ND1 C:HIS87 4.3 17.9 1.0 CG C:HIS87 4.3 17.9 1.0 C2A C:HEM544 4.3 21.4 1.0 C3A C:HEM544 4.3 20.8 1.0 C3B C:HEM544 4.3 16.5 1.0 C2B C:HEM544 4.3 18.2 1.0 NE2 C:HIS58 4.4 21.8 1.0 CE1 C:HIS58 5.0 23.5 1.0 CG2 C:VAL62 5.0 17.5 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Human Hemoglobin E at 1.73 A Resolution


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 Human Hemoglobin E at 1.73 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe748 b:25.0 occ:1.00 FE D:HEM748 0.0 25.0 1.0 ND D:HEM748 2.0 22.5 1.0 NC D:HEM748 2.1 22.1 1.0 NA D:HEM748 2.1 22.9 1.0 NB D:HEM748 2.1 20.4 1.0 C D:CYN750 2.2 27.3 1.0 NE2 D:HIS92 2.2 22.3 1.0 CD2 D:HIS92 3.0 23.0 1.0 C1D D:HEM748 3.0 26.6 1.0 C4D D:HEM748 3.0 26.5 1.0 N D:CYN750 3.0 28.9 1.0 C1C D:HEM748 3.1 22.0 1.0 C4C D:HEM748 3.1 23.9 1.0 C1A D:HEM748 3.1 25.6 1.0 C4B D:HEM748 3.1 19.6 1.0 C4A D:HEM748 3.1 23.3 1.0 C1B D:HEM748 3.1 21.1 1.0 CE1 D:HIS92 3.3 20.8 1.0 CHD D:HEM748 3.4 25.2 1.0 CHC D:HEM748 3.4 21.8 1.0 CHA D:HEM748 3.4 24.4 1.0 CHB D:HEM748 3.5 21.9 1.0 CG D:HIS92 4.2 21.8 1.0 C3D D:HEM748 4.3 28.0 1.0 C2D D:HEM748 4.3 28.2 1.0 C2A D:HEM748 4.3 25.4 1.0 C2C D:HEM748 4.3 23.1 1.0 ND1 D:HIS92 4.3 22.6 1.0 C3C D:HEM748 4.3 23.5 1.0 C3A D:HEM748 4.3 24.9 1.0 C3B D:HEM748 4.4 20.9 1.0 C2B D:HEM748 4.4 20.3 1.0 NE2 D:HIS63 4.4 28.4 1.0

J.Dasgupta, U.Sen, D.Choudhury, P.Dutta, A.Chakrabarti, S.B.Chakrabarty, A.Chakrabarty, J.K.Dattagupta. Crystallization and Preliminary X-Ray Structural Studies of Hemoglobin A2 and Hemoglobin E, Isolated From the Blood Samples of Beta-Thalassemic Patients Biochem.Biophys.Res.Commun. V. 303 619 2004.
ISSN: ISSN 0006-291X
PubMed: 12659864
DOI: 10.1016/S0006-291X(03)00379-6