Iron in PDB 1vwt: T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy

The structure of T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy, PDB code: 1vwt was solved by Y.A.Puius, M.Zou, N.T.Ho, C.Ho, S.C.Almo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.271, 83.416, 53.799, 90.00, 99.54, 90.00
R / Rfree (%)	16.9 / n/a

The binding sites of Iron atom in the T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy (pdb code 1vwt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy, PDB code: 1vwt:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:15.8 occ:1.00 FE A:HEM201 0.0 15.8 1.0 ND A:HEM201 2.0 14.5 1.0 NC A:HEM201 2.0 13.5 1.0 NB A:HEM201 2.0 14.8 1.0 O A:HOH202 2.0 14.0 1.0 NA A:HEM201 2.0 16.6 1.0 NE2 A:HIS87 2.3 12.7 1.0 C1D A:HEM201 3.0 12.0 1.0 C4D A:HEM201 3.0 13.8 1.0 C4C A:HEM201 3.0 13.9 1.0 C4B A:HEM201 3.1 15.5 1.0 C1C A:HEM201 3.1 12.7 1.0 C1A A:HEM201 3.1 17.9 1.0 C1B A:HEM201 3.1 15.3 1.0 C4A A:HEM201 3.1 19.7 1.0 CE1 A:HIS87 3.2 14.7 1.0 CHD A:HEM201 3.4 14.9 1.0 CD2 A:HIS87 3.4 13.2 1.0 CHC A:HEM201 3.4 11.1 1.0 CHA A:HEM201 3.4 14.5 1.0 CHB A:HEM201 3.5 17.6 1.0 C3D A:HEM201 4.2 16.4 1.0 C2D A:HEM201 4.2 14.9 1.0 C3B A:HEM201 4.3 15.4 1.0 C2C A:HEM201 4.3 11.3 1.0 C3C A:HEM201 4.3 11.7 1.0 C2B A:HEM201 4.3 14.7 1.0 NE2 A:HIS58 4.3 16.2 1.0 C2A A:HEM201 4.3 22.5 1.0 C3A A:HEM201 4.4 20.5 1.0 ND1 A:HIS87 4.4 13.8 1.0 CG A:HIS87 4.5 14.5 1.0 CE1 A:HIS58 4.6 17.8 1.0 CD1 A:LEU91 4.7 13.7 1.0

Iron binding site 2 out of 4 in the T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:13.7 occ:1.00 FE B:HEM201 0.0 13.7 1.0 NA B:HEM201 1.9 15.1 1.0 NB B:HEM201 2.0 12.6 1.0 NC B:HEM201 2.0 11.8 1.0 ND B:HEM201 2.1 14.2 1.0 NE2 B:HIS92 2.2 13.4 1.0 C1A B:HEM201 3.0 16.0 1.0 C4A B:HEM201 3.0 13.8 1.0 C1B B:HEM201 3.1 11.8 1.0 C4B B:HEM201 3.1 11.7 1.0 C4D B:HEM201 3.1 14.7 1.0 C1C B:HEM201 3.1 10.2 1.0 C4C B:HEM201 3.1 11.3 1.0 C1D B:HEM201 3.1 11.9 1.0 CE1 B:HIS92 3.2 15.3 1.0 CD2 B:HIS92 3.2 12.8 1.0 CHB B:HEM201 3.4 15.5 1.0 CHA B:HEM201 3.4 13.9 1.0 CHC B:HEM201 3.4 10.8 1.0 CHD B:HEM201 3.5 11.7 1.0 C2A B:HEM201 4.2 16.6 1.0 CG2 B:VAL67 4.2 17.2 1.0 C3A B:HEM201 4.2 16.0 1.0 NE2 B:HIS63 4.3 20.9 1.0 C2B B:HEM201 4.3 11.0 1.0 C3B B:HEM201 4.3 14.1 1.0 C2C B:HEM201 4.3 11.6 1.0 C3D B:HEM201 4.3 13.5 1.0 C3C B:HEM201 4.3 10.8 1.0 ND1 B:HIS92 4.4 12.8 1.0 C2D B:HEM201 4.4 14.0 1.0 CG B:HIS92 4.4 14.2 1.0 CE1 B:HIS63 4.6 22.7 1.0 CD1 B:LEU96 4.9 16.5 1.0

Iron binding site 3 out of 4 in the T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:13.2 occ:1.00 FE C:HEM201 0.0 13.2 1.0 NC C:HEM201 1.9 9.6 1.0 ND C:HEM201 1.9 12.4 1.0 NA C:HEM201 2.0 16.0 1.0 NB C:HEM201 2.1 13.9 1.0 O C:HOH202 2.1 16.6 1.0 NE2 C:HIS87 2.3 11.0 1.0 C4C C:HEM201 3.0 11.2 1.0 C1D C:HEM201 3.0 11.7 1.0 C1C C:HEM201 3.0 9.4 1.0 C4D C:HEM201 3.0 10.2 1.0 C1A C:HEM201 3.0 14.2 1.0 C4A C:HEM201 3.1 16.2 1.0 C4B C:HEM201 3.1 10.2 1.0 C1B C:HEM201 3.1 11.8 1.0 CE1 C:HIS87 3.2 9.7 1.0 CD2 C:HIS87 3.3 9.0 1.0 CHD C:HEM201 3.3 13.9 1.0 CHC C:HEM201 3.4 9.9 1.0 CHA C:HEM201 3.4 12.9 1.0 CHB C:HEM201 3.5 15.8 1.0 C3C C:HEM201 4.2 9.6 1.0 C2C C:HEM201 4.2 12.4 1.0 C3D C:HEM201 4.2 11.5 1.0 C2A C:HEM201 4.2 18.5 1.0 C2D C:HEM201 4.2 14.6 1.0 C3A C:HEM201 4.3 17.0 1.0 C3B C:HEM201 4.3 12.7 1.0 C2B C:HEM201 4.3 13.6 1.0 NE2 C:HIS58 4.4 15.8 1.0 ND1 C:HIS87 4.4 10.3 1.0 CG C:HIS87 4.4 10.7 1.0 CE1 C:HIS58 4.5 17.8 1.0 CD1 C:LEU91 4.7 11.9 1.0

Iron binding site 4 out of 4 in the T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of T State Human Hemoglobin [Alpha V96W], Alpha Aquomet, Beta Deoxy within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:15.5 occ:1.00 FE D:HEM201 0.0 15.5 1.0 NA D:HEM201 2.0 18.1 1.0 ND D:HEM201 2.0 16.4 1.0 NB D:HEM201 2.0 15.2 1.0 NC D:HEM201 2.1 14.4 1.0 NE2 D:HIS92 2.2 11.4 1.0 C1A D:HEM201 3.0 19.7 1.0 C4A D:HEM201 3.0 19.5 1.0 C4D D:HEM201 3.0 16.7 1.0 C1B D:HEM201 3.1 18.8 1.0 CE1 D:HIS92 3.1 10.8 1.0 C1D D:HEM201 3.1 18.4 1.0 C4B D:HEM201 3.1 16.2 1.0 C1C D:HEM201 3.1 13.2 1.0 C4C D:HEM201 3.1 13.5 1.0 CD2 D:HIS92 3.2 10.1 1.0 CHA D:HEM201 3.4 17.0 1.0 CHB D:HEM201 3.4 17.5 1.0 CHD D:HEM201 3.5 16.5 1.0 CHC D:HEM201 3.5 13.8 1.0 C2A D:HEM201 4.2 21.0 1.0 ND1 D:HIS92 4.3 11.6 1.0 C3A D:HEM201 4.3 20.8 1.0 C3D D:HEM201 4.3 17.6 1.0 CG D:HIS92 4.3 12.8 1.0 C2B D:HEM201 4.3 16.3 1.0 C2D D:HEM201 4.3 18.5 1.0 NE2 D:HIS63 4.3 26.6 1.0 C3B D:HEM201 4.3 18.0 1.0 C2C D:HEM201 4.4 12.8 1.0 C3C D:HEM201 4.4 16.2 1.0 CG2 D:VAL67 4.4 14.8 1.0 CE1 D:HIS63 4.7 24.5 1.0 CD1 D:LEU96 5.0 11.9 1.0

Y.A.Puius, M.Zou, N.T.Ho, C.Ho, S.C.Almo. Novel Water-Mediated Hydrogen Bonds As the Structural Basis For the Low Oxygen Affinity of the Blood Substitute Candidate Rhb(Alpha 96VAL-->Trp). Biochemistry V. 37 9258 1998.
ISSN: ISSN 0006-2960
PubMed: 9649306
DOI: 10.1021/BI9727287