Iron in PDB 5c6e: Joint X-Ray/Neutron Structure of Equine Cyanomet Hemoglobin in R State

The structure of Joint X-Ray/Neutron Structure of Equine Cyanomet Hemoglobin in R State, PDB code: 5c6e was solved by S.Dajnowicz, S.Sean, B.L.Hanson, S.Z.Fisher, P.Langan, A.Y.Kovalevsky, T.C.Mueser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	108.860, 63.160, 54.710, 90.00, 110.75, 90.00
R / Rfree (%)	30.1 / 33.4

The binding sites of Iron atom in the Joint X-Ray/Neutron Structure of Equine Cyanomet Hemoglobin in R State (pdb code 5c6e). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Joint X-Ray/Neutron Structure of Equine Cyanomet Hemoglobin in R State, PDB code: 5c6e:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Joint X-Ray/Neutron Structure of Equine Cyanomet Hemoglobin in R State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Joint X-Ray/Neutron Structure of Equine Cyanomet Hemoglobin in R State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:28.1 occ:1.00 FE A:HEM201 0.0 28.1 1.0 NA A:HEM201 2.0 26.8 1.0 NB A:HEM201 2.0 27.9 1.0 NC A:HEM201 2.0 24.9 1.0 ND A:HEM201 2.0 29.7 1.0 C A:CYN202 2.1 27.8 1.0 NE2 A:HIS87 2.2 29.1 1.0 C4A A:HEM201 3.0 29.8 1.0 C4B A:HEM201 3.0 28.5 1.0 C1A A:HEM201 3.0 30.8 1.0 C4C A:HEM201 3.0 27.1 1.0 C4D A:HEM201 3.0 31.1 1.0 C1D A:HEM201 3.1 29.9 1.0 C1B A:HEM201 3.1 29.2 1.0 C1C A:HEM201 3.1 27.6 1.0 CD2 A:HIS87 3.2 28.9 1.0 CE1 A:HIS87 3.2 27.2 1.0 N A:CYN202 3.3 31.8 1.0 HD2 A:HIS87 3.3 29.9 1.0 CHD A:HEM201 3.4 28.0 1.0 CHC A:HEM201 3.4 28.6 1.0 HE1 A:HIS87 3.4 28.1 1.0 CHA A:HEM201 3.4 30.8 1.0 CHB A:HEM201 3.5 29.8 1.0 DE2 A:HIS58 3.8 35.0 1.0 C2A A:HEM201 4.2 33.0 1.0 C3A A:HEM201 4.2 30.3 1.0 C3C A:HEM201 4.3 25.2 1.0 C3D A:HEM201 4.3 32.3 1.0 C3B A:HEM201 4.3 29.5 1.0 C2C A:HEM201 4.3 27.8 1.0 C2B A:HEM201 4.3 30.6 1.0 C2D A:HEM201 4.3 31.6 1.0 ND1 A:HIS87 4.3 28.3 1.0 CG A:HIS87 4.3 30.4 1.0 HHD A:HEM201 4.3 28.5 1.0 HHC A:HEM201 4.3 27.9 1.0 HHA A:HEM201 4.3 31.2 1.0 HHB A:HEM201 4.4 31.4 1.0 HZ A:PHE43 4.5 30.4 1.0 HG23 A:VAL62 4.6 31.1 1.0 NE2 A:HIS58 4.6 34.5 1.0 HE1 A:HIS58 4.8 35.5 1.0

Iron binding site 2 out of 2 in the Joint X-Ray/Neutron Structure of Equine Cyanomet Hemoglobin in R State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Joint X-Ray/Neutron Structure of Equine Cyanomet Hemoglobin in R State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:29.9 occ:1.00 FE B:HEM201 0.0 29.9 1.0 NB B:HEM201 2.0 30.3 1.0 NA B:HEM201 2.0 31.6 1.0 ND B:HEM201 2.0 31.2 1.0 NC B:HEM201 2.0 31.0 1.0 C B:CYN202 2.1 30.9 1.0 NE2 B:HIS92 2.1 28.0 1.0 C4B B:HEM201 3.0 30.3 1.0 C4C B:HEM201 3.0 29.9 1.0 C1A B:HEM201 3.0 34.8 1.0 C4A B:HEM201 3.0 33.3 1.0 CE1 B:HIS92 3.0 30.7 1.0 C1B B:HEM201 3.1 32.2 1.0 C1D B:HEM201 3.1 32.0 1.0 C1C B:HEM201 3.1 29.9 1.0 C4D B:HEM201 3.1 32.6 1.0 CD2 B:HIS92 3.2 31.1 1.0 HE1 B:HIS92 3.2 29.0 1.0 N B:CYN202 3.3 36.9 1.0 CHD B:HEM201 3.4 32.0 1.0 CHC B:HEM201 3.4 29.9 1.0 CHA B:HEM201 3.4 32.8 1.0 HD2 B:HIS92 3.4 31.4 1.0 CHB B:HEM201 3.4 33.1 1.0 DE2 B:HIS63 3.6 35.7 1.0 ND1 B:HIS92 4.2 32.3 1.0 C2A B:HEM201 4.3 36.5 1.0 HG22 B:VAL67 4.3 32.7 1.0 C3A B:HEM201 4.3 35.6 1.0 C3C B:HEM201 4.3 29.9 1.0 C3D B:HEM201 4.3 34.8 1.0 C3B B:HEM201 4.3 32.7 1.0 C2D B:HEM201 4.3 33.2 1.0 C2C B:HEM201 4.3 30.3 1.0 CG B:HIS92 4.3 32.1 1.0 C2B B:HEM201 4.3 32.8 1.0 HHD B:HEM201 4.3 32.4 1.0 HHA B:HEM201 4.3 31.8 1.0 HHC B:HEM201 4.4 29.8 1.0 HHB B:HEM201 4.4 32.1 1.0 HG21 B:VAL67 4.5 32.4 1.0 NE2 B:HIS63 4.5 35.3 1.0 HZ B:PHE42 4.7 37.0 1.0 HD12 B:LEU96 4.8 40.2 1.0 HE1 B:HIS63 4.8 34.7 1.0 CG2 B:VAL67 4.9 32.1 1.0 HE1 B:PHE103 5.0 32.6 1.0

S.Dajnowicz, S.Seaver, B.L.Hanson, S.Z.Fisher, P.Langan, A.Y.Kovalevsky, T.C.Mueser. Visualizing the Bohr Effect in Hemoglobin: Neutron Structure of Equine Cyanomethemoglobin in the R State and Comparison with Human Deoxyhemoglobin in the T State. Acta Crystallogr D Struct V. 72 892 2016BIOL.
ISSN: ISSN 2059-7983
PubMed: 27377386
DOI: 10.1107/S2059798316009049