Atomistry » Iron » PDB 7ttq-7us7 » 7ud8
Atomistry »
  Iron »
    PDB 7ttq-7us7 »
      7ud8 »

Iron in PDB 7ud8: Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom

Protein crystallography data

The structure of Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom, PDB code: 7ud8 was solved by A.K.Donkor, F.N.Musayev, M.S.Safo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.39 / 1.80
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 92.234, 92.234, 144.065, 90, 90, 120
R / Rfree (%) 18.6 / 22.8

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom (pdb code 7ud8). 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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom, PDB code: 7ud8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7ud8

Go back to Iron Binding Sites List in 7ud8
Iron binding site 1 out of 4 in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom


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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe202

b:23.8
occ:1.00
FE A:HEM202 0.0 23.8 1.0
O1 A:OXY201 1.9 29.2 1.0
ND A:HEM202 1.9 23.4 1.0
NB A:HEM202 2.0 23.4 1.0
NE2 A:HIS87 2.0 22.9 1.0
NC A:HEM202 2.0 20.3 1.0
NA A:HEM202 2.1 23.3 1.0
CE1 A:HIS87 3.0 21.8 1.0
C4D A:HEM202 3.0 26.1 1.0
C1D A:HEM202 3.0 21.9 1.0
C4B A:HEM202 3.0 21.9 1.0
O2 A:OXY201 3.0 30.8 1.0
C1C A:HEM202 3.1 19.7 1.0
C1A A:HEM202 3.1 26.4 1.0
C1B A:HEM202 3.1 22.9 1.0
C4C A:HEM202 3.1 19.7 1.0
CD2 A:HIS87 3.1 21.8 1.0
C4A A:HEM202 3.1 22.8 1.0
CHA A:HEM202 3.4 21.8 1.0
CHC A:HEM202 3.4 20.3 1.0
CHD A:HEM202 3.4 21.6 1.0
CHB A:HEM202 3.5 23.9 1.0
ND1 A:HIS87 4.1 22.9 1.0
C2D A:HEM202 4.2 25.3 1.0
C3D A:HEM202 4.2 24.7 1.0
CG A:HIS87 4.2 23.3 1.0
C3B A:HEM202 4.3 24.0 1.0
C2B A:HEM202 4.3 23.1 1.0
C2C A:HEM202 4.3 19.4 1.0
C2A A:HEM202 4.3 24.6 1.0
C3C A:HEM202 4.3 17.8 1.0
C3A A:HEM202 4.3 24.9 1.0
NE2 A:HIS58 4.6 29.6 1.0
CE1 A:HIS58 4.9 32.5 1.0
CG2 A:VAL62 5.0 21.8 1.0

Iron binding site 2 out of 4 in 7ud8

Go back to Iron Binding Sites List in 7ud8
Iron binding site 2 out of 4 in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom


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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe202

b:24.6
occ:1.00
FE B:HEM202 0.0 24.6 1.0
O1 B:OXY201 1.9 29.8 1.0
NC B:HEM202 2.0 21.8 1.0
ND B:HEM202 2.0 23.8 1.0
NE2 B:HIS92 2.0 23.4 1.0
NA B:HEM202 2.0 27.8 1.0
NB B:HEM202 2.1 22.7 1.0
CE1 B:HIS92 3.0 27.3 1.0
O2 B:OXY201 3.0 27.7 1.0
C1C B:HEM202 3.0 20.2 1.0
CD2 B:HIS92 3.0 23.2 1.0
C4D B:HEM202 3.0 27.1 1.0
C4C B:HEM202 3.0 21.7 1.0
C1D B:HEM202 3.0 24.4 1.0
C1A B:HEM202 3.1 28.8 1.0
C4B B:HEM202 3.1 24.1 1.0
C1B B:HEM202 3.1 24.0 1.0
C4A B:HEM202 3.1 25.6 1.0
CHA B:HEM202 3.4 23.8 1.0
CHC B:HEM202 3.4 22.6 1.0
CHD B:HEM202 3.4 20.6 1.0
CHB B:HEM202 3.5 23.9 1.0
ND1 B:HIS92 4.1 23.9 1.0
CG B:HIS92 4.2 25.1 1.0
C2C B:HEM202 4.2 20.4 1.0
C3C B:HEM202 4.2 20.6 1.0
C3D B:HEM202 4.3 23.6 1.0
C2D B:HEM202 4.3 23.8 1.0
C2A B:HEM202 4.3 28.8 1.0
C3B B:HEM202 4.3 24.3 1.0
C3A B:HEM202 4.3 28.3 1.0
C2B B:HEM202 4.3 23.5 1.0
NE2 B:HIS63 4.6 25.7 1.0

Iron binding site 3 out of 4 in 7ud8

Go back to Iron Binding Sites List in 7ud8
Iron binding site 3 out of 4 in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom


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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe202

b:19.2
occ:1.00
FE C:HEM202 0.0 19.2 1.0
O1 C:OXY201 1.9 24.7 1.0
NC C:HEM202 2.0 19.7 1.0
NE2 C:HIS87 2.0 16.6 1.0
ND C:HEM202 2.0 17.2 1.0
NA C:HEM202 2.0 20.6 1.0
NB C:HEM202 2.0 14.8 1.0
O2 C:OXY201 3.0 23.5 1.0
C1C C:HEM202 3.0 19.3 1.0
CE1 C:HIS87 3.0 16.8 1.0
C4C C:HEM202 3.0 17.1 1.0
C1D C:HEM202 3.0 16.4 1.0
CD2 C:HIS87 3.0 17.3 1.0
C4B C:HEM202 3.0 18.0 1.0
C4D C:HEM202 3.1 18.9 1.0
C1A C:HEM202 3.1 21.1 1.0
C4A C:HEM202 3.1 21.2 1.0
C1B C:HEM202 3.1 18.3 1.0
CHC C:HEM202 3.4 21.3 1.0
CHD C:HEM202 3.4 16.2 1.0
CHA C:HEM202 3.4 22.9 1.0
CHB C:HEM202 3.5 20.5 1.0
ND1 C:HIS87 4.1 17.8 1.0
CG C:HIS87 4.2 16.9 1.0
C2C C:HEM202 4.2 19.6 1.0
C3C C:HEM202 4.2 20.3 1.0
C2D C:HEM202 4.3 20.3 1.0
C3B C:HEM202 4.3 18.7 1.0
C3D C:HEM202 4.3 19.4 1.0
C3A C:HEM202 4.3 21.6 1.0
C2A C:HEM202 4.3 22.1 1.0
C2B C:HEM202 4.3 18.5 1.0
NE2 C:HIS58 4.4 21.8 1.0
CG2 C:VAL62 4.9 17.7 1.0

Iron binding site 4 out of 4 in 7ud8

Go back to Iron Binding Sites List in 7ud8
Iron binding site 4 out of 4 in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom


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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe202

b:19.4
occ:1.00
FE D:HEM202 0.0 19.4 1.0
O1 D:OXY201 1.9 23.0 1.0
NC D:HEM202 2.0 17.3 1.0
NB D:HEM202 2.0 19.1 1.0
ND D:HEM202 2.0 17.9 1.0
NE2 D:HIS92 2.0 16.2 1.0
NA D:HEM202 2.1 20.6 1.0
CE1 D:HIS92 3.0 19.8 1.0
C1C D:HEM202 3.0 17.4 1.0
O2 D:OXY201 3.0 24.5 1.0
C1D D:HEM202 3.0 17.8 1.0
C4C D:HEM202 3.0 17.4 1.0
C4B D:HEM202 3.0 19.2 1.0
CD2 D:HIS92 3.0 16.7 1.0
C1B D:HEM202 3.1 17.3 1.0
C4D D:HEM202 3.1 18.9 1.0
C1A D:HEM202 3.1 20.1 1.0
C4A D:HEM202 3.1 16.8 1.0
CHC D:HEM202 3.4 16.4 1.0
CHD D:HEM202 3.4 16.9 1.0
CHA D:HEM202 3.5 19.4 1.0
CHB D:HEM202 3.5 19.3 1.0
ND1 D:HIS92 4.1 17.8 1.0
CG D:HIS92 4.2 16.1 1.0
C2C D:HEM202 4.2 17.6 1.0
C3B D:HEM202 4.3 20.1 1.0
C3C D:HEM202 4.3 17.4 1.0
C2D D:HEM202 4.3 21.9 1.0
C2B D:HEM202 4.3 20.2 1.0
C3D D:HEM202 4.3 19.2 1.0
C2A D:HEM202 4.3 21.5 1.0
C3A D:HEM202 4.3 19.9 1.0
CE1 D:HIS63 4.4 22.1 1.0
CG2 D:VAL67 4.8 23.3 1.0

Reference:

R.T.Alhashimi, M.S.Ghatge, A.K.Donkor, T.M.Deshpande, N.Anabaraonye, D.Alramadhani, R.Danso-Danquah, B.Huang, Y.Zhang, F.N.Musayev, O.Abdulmalik, M.K.Safo. Design, Synthesis, and Antisickling Investigation of A Nitric Oxide-Releasing Prodrug of 5HMF For the Treatment of Sickle Cell Disease. Biomolecules V. 12 2022.
ISSN: ESSN 2218-273X
PubMed: 35625623
DOI: 10.3390/BIOM12050696
Page generated: Fri Aug 9 02:46:38 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy