Atomistry » Iron » PDB 4r33-4rxn » 4rol
Atomistry »
  Iron »
    PDB 4r33-4rxn »
      4rol »

Iron in PDB 4rol: Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives

Protein crystallography data

The structure of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives, PDB code: 4rol was solved by A.M.Omar, M.A.Mahran, M.N.Ghatge, N.Chowdhury, F.H.A.Bamane, M.E.El-Araby, O.Abdulmalik, M.K.Safo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.97 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 61.645, 76.570, 53.198, 90.00, 98.02, 90.00
R / Rfree (%) 18.2 / 20.5

Other elements in 4rol:

The structure of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives (pdb code 4rol). 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 in Complex with Imidazolylacryloyl Derivatives, PDB code: 4rol:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4rol

Go back to Iron Binding Sites List in 4rol
Iron binding site 1 out of 4 in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:8.9
occ:1.00
FE A:HEM201 0.0 8.9 1.0
ND A:HEM201 2.0 9.4 1.0
NC A:HEM201 2.0 9.4 1.0
NA A:HEM201 2.0 9.9 1.0
NB A:HEM201 2.0 9.6 1.0
NE2 A:HIS87 2.1 9.0 1.0
CE1 A:HIS87 3.0 9.1 1.0
C1D A:HEM201 3.0 9.4 1.0
C4D A:HEM201 3.0 9.4 1.0
C4C A:HEM201 3.1 9.0 1.0
C1C A:HEM201 3.1 9.1 1.0
C1A A:HEM201 3.1 10.1 1.0
C4B A:HEM201 3.1 9.3 1.0
C4A A:HEM201 3.1 10.0 1.0
C1B A:HEM201 3.1 9.8 1.0
CD2 A:HIS87 3.2 8.7 1.0
CHD A:HEM201 3.4 9.1 1.0
CHA A:HEM201 3.5 9.4 1.0
CHC A:HEM201 3.5 9.3 1.0
CHB A:HEM201 3.5 9.9 1.0
O A:HOH312 3.7 13.0 1.0
ND1 A:HIS87 4.2 9.1 1.0
CE1 A:HIS58 4.2 10.8 1.0
C3D A:HEM201 4.3 9.6 1.0
CG A:HIS87 4.3 9.4 1.0
C2D A:HEM201 4.3 9.4 1.0
C2C A:HEM201 4.3 8.9 1.0
C3C A:HEM201 4.3 9.0 1.0
C2A A:HEM201 4.3 10.7 1.0
C2B A:HEM201 4.3 9.7 1.0
C3A A:HEM201 4.4 10.4 1.0
C3B A:HEM201 4.4 9.7 1.0
CD1 A:LEU91 4.4 9.3 1.0
NE2 A:HIS58 4.5 11.2 1.0

Iron binding site 2 out of 4 in 4rol

Go back to Iron Binding Sites List in 4rol
Iron binding site 2 out of 4 in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:8.7
occ:1.00
FE B:HEM201 0.0 8.7 1.0
NB B:HEM201 2.0 8.3 1.0
NA B:HEM201 2.0 8.9 1.0
ND B:HEM201 2.0 8.5 1.0
NC B:HEM201 2.0 8.1 1.0
NE2 B:HIS92 2.1 8.2 1.0
CE1 B:HIS92 3.0 8.4 1.0
C4A B:HEM201 3.0 8.7 1.0
C1B B:HEM201 3.0 8.3 1.0
C1A B:HEM201 3.1 8.8 1.0
C4B B:HEM201 3.1 8.6 1.0
C1D B:HEM201 3.1 8.3 1.0
C4D B:HEM201 3.1 8.6 1.0
C1C B:HEM201 3.1 7.8 1.0
C4C B:HEM201 3.1 8.1 1.0
CD2 B:HIS92 3.2 8.8 1.0
CHB B:HEM201 3.4 8.8 1.0
CHC B:HEM201 3.5 8.1 1.0
CHA B:HEM201 3.5 8.6 1.0
CHD B:HEM201 3.5 8.1 1.0
CG2 B:VAL67 4.0 16.3 1.0
ND1 B:HIS92 4.1 8.7 1.0
NE2 B:HIS63 4.2 13.0 1.0
CG B:HIS92 4.3 8.8 1.0
C2B B:HEM201 4.3 8.6 1.0
C2A B:HEM201 4.3 9.2 1.0
C3A B:HEM201 4.3 9.0 1.0
C3B B:HEM201 4.3 8.6 1.0
C2D B:HEM201 4.3 8.5 1.0
C3D B:HEM201 4.3 8.6 1.0
C3C B:HEM201 4.4 8.2 1.0
C2C B:HEM201 4.4 7.9 1.0
CE1 B:HIS63 4.4 13.7 1.0
CE1 B:PHE103 5.0 9.5 1.0
CD1 B:LEU96 5.0 9.1 1.0

Iron binding site 3 out of 4 in 4rol

Go back to Iron Binding Sites List in 4rol
Iron binding site 3 out of 4 in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe201

b:8.6
occ:1.00
FE C:HEM201 0.0 8.6 1.0
ND C:HEM201 2.0 9.1 1.0
NC C:HEM201 2.0 9.0 1.0
NA C:HEM201 2.0 10.1 1.0
NB C:HEM201 2.0 9.6 1.0
NE2 C:HIS87 2.1 9.2 1.0
CE1 C:HIS87 3.0 9.0 1.0
C1D C:HEM201 3.0 9.0 1.0
C4C C:HEM201 3.1 8.7 1.0
C1C C:HEM201 3.1 9.0 1.0
C4D C:HEM201 3.1 9.6 1.0
C4B C:HEM201 3.1 8.8 1.0
C1A C:HEM201 3.1 10.7 1.0
C4A C:HEM201 3.1 10.3 1.0
C1B C:HEM201 3.1 9.7 1.0
CD2 C:HIS87 3.2 9.0 1.0
O C:HOH486 3.4 17.1 1.0
CHD C:HEM201 3.4 8.9 1.0
CHC C:HEM201 3.5 9.0 1.0
CHA C:HEM201 3.5 9.8 1.0
CHB C:HEM201 3.5 9.7 1.0
ND1 C:HIS87 4.1 9.1 1.0
CG C:HIS87 4.3 9.4 1.0
NE2 C:HIS58 4.3 15.5 1.0
C2D C:HEM201 4.3 9.5 1.0
C2C C:HEM201 4.3 9.2 1.0
C3D C:HEM201 4.3 10.0 1.0
C3C C:HEM201 4.3 9.0 1.0
C3A C:HEM201 4.3 11.1 1.0
C2A C:HEM201 4.3 11.6 1.0
C2B C:HEM201 4.3 9.7 1.0
C3B C:HEM201 4.4 9.2 1.0
CD1 C:LEU91 4.4 12.4 1.0
CE1 C:HIS58 4.4 14.4 1.0

Iron binding site 4 out of 4 in 4rol

Go back to Iron Binding Sites List in 4rol
Iron binding site 4 out of 4 in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe201

b:9.1
occ:1.00
FE D:HEM201 0.0 9.1 1.0
NA D:HEM201 2.0 10.6 1.0
NB D:HEM201 2.0 10.2 1.0
ND D:HEM201 2.0 9.6 1.0
NC D:HEM201 2.0 9.2 1.0
NE2 D:HIS92 2.1 10.0 1.0
CE1 D:HIS92 3.0 10.4 1.0
C1A D:HEM201 3.0 10.8 1.0
C4A D:HEM201 3.1 10.6 1.0
C1B D:HEM201 3.1 10.3 1.0
C1D D:HEM201 3.1 9.6 1.0
C1C D:HEM201 3.1 9.1 1.0
C4B D:HEM201 3.1 9.9 1.0
C4C D:HEM201 3.1 9.2 1.0
C4D D:HEM201 3.1 10.0 1.0
CD2 D:HIS92 3.2 10.1 1.0
CHB D:HEM201 3.5 11.0 1.0
CHA D:HEM201 3.5 10.2 1.0
CHC D:HEM201 3.5 9.7 1.0
CHD D:HEM201 3.5 9.4 1.0
ND1 D:HIS92 4.1 10.3 1.0
CG D:HIS92 4.2 10.8 1.0
CG2 D:VAL67 4.3 13.4 1.0
C2A D:HEM201 4.3 11.3 1.0
C3A D:HEM201 4.3 11.4 1.0
C2B D:HEM201 4.3 10.4 1.0
C2D D:HEM201 4.3 10.4 1.0
CE1 D:HIS63 4.3 11.6 1.0
C3B D:HEM201 4.3 10.2 1.0
C2C D:HEM201 4.3 9.1 1.0
C3C D:HEM201 4.3 8.8 1.0
C3D D:HEM201 4.3 10.6 1.0
NE2 D:HIS63 4.5 12.3 1.0
CD1 D:LEU96 4.8 11.7 1.0
CE1 D:PHE103 4.9 10.1 1.0

Reference:

A.M.Omar, M.A.Mahran, M.N.Ghatge, N.Chowdhury, F.H.A.Bamane, M.E.El-Araby, O.Abdulmalik, M.K.Safo. Identification of A Novel Class of Covalent Modifiers of Hemoglobin As Potential Antisickling Agents Org.Biomol.Chem. 2015.
ISSN: ESSN 1477-0539
Page generated: Mon Aug 5 09:22:36 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy