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Iron in PDB 1qxe: Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds

Protein crystallography data

The structure of Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds, PDB code: 1qxe was solved by M.K.Safo, O.Abdulmalik, R.Danso-Danquah, S.Nokuri, G.S.Joshi, F.N.Musayev, T.Asakura, D.J.Abraham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.58 / 1.85
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 91.857, 91.857, 143.530, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 22.3

Iron Binding Sites:

The binding sites of Iron atom in the Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds (pdb code 1qxe). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds, PDB code: 1qxe:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 1qxe

Go back to Iron Binding Sites List in 1qxe
Iron binding site 1 out of 4 in the Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe143

b:29.2
occ:1.00
FE A:HEM143 0.0 29.2 1.0
O1 A:OXY5142 1.9 36.2 1.0
ND A:HEM143 2.0 28.4 1.0
NA A:HEM143 2.0 29.4 1.0
NB A:HEM143 2.0 28.6 1.0
NC A:HEM143 2.0 29.0 1.0
NE2 A:HIS87 2.1 29.1 1.0
C1A A:HEM143 3.0 30.0 1.0
C4D A:HEM143 3.0 28.0 1.0
C1D A:HEM143 3.0 28.0 1.0
C4A A:HEM143 3.0 28.7 1.0
CE1 A:HIS87 3.1 30.5 1.0
C1B A:HEM143 3.1 28.6 1.0
C4B A:HEM143 3.1 27.9 1.0
C1C A:HEM143 3.1 25.5 1.0
C4C A:HEM143 3.1 27.2 1.0
O2 A:OXY5142 3.1 35.8 1.0
CD2 A:HIS87 3.1 30.0 1.0
CHA A:HEM143 3.4 26.7 1.0
CHD A:HEM143 3.4 25.5 1.0
CHB A:HEM143 3.4 26.4 1.0
CHC A:HEM143 3.5 25.6 1.0
ND1 A:HIS87 4.2 28.4 1.0
C3D A:HEM143 4.2 29.8 1.0
CG A:HIS87 4.3 30.5 1.0
C2A A:HEM143 4.3 29.6 1.0
C2D A:HEM143 4.3 29.0 1.0
C3A A:HEM143 4.3 26.6 1.0
C2B A:HEM143 4.3 29.4 1.0
C2C A:HEM143 4.3 28.9 1.0
C3B A:HEM143 4.3 28.3 1.0
C3C A:HEM143 4.3 25.0 1.0
NE2 A:HIS58 4.6 36.1 1.0
CE1 A:HIS58 4.9 36.9 1.0

Iron binding site 2 out of 4 in 1qxe

Go back to Iron Binding Sites List in 1qxe
Iron binding site 2 out of 4 in the Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe148

b:28.8
occ:1.00
FE B:HEM148 0.0 28.8 1.0
O1 B:OXY5147 1.8 34.1 1.0
NB B:HEM148 2.0 28.8 1.0
ND B:HEM148 2.0 31.2 1.0
NE2 B:HIS92 2.0 28.4 1.0
NC B:HEM148 2.0 29.6 1.0
NA B:HEM148 2.0 31.4 1.0
CE1 B:HIS92 3.0 29.0 1.0
C4B B:HEM148 3.0 28.3 1.0
C1C B:HEM148 3.0 27.5 1.0
C1B B:HEM148 3.0 30.0 1.0
CD2 B:HIS92 3.0 27.5 1.0
C1A B:HEM148 3.1 31.7 1.0
C4D B:HEM148 3.1 31.1 1.0
C4C B:HEM148 3.1 30.0 1.0
O2 B:OXY5147 3.1 36.3 1.0
C4A B:HEM148 3.1 30.1 1.0
C1D B:HEM148 3.1 31.1 1.0
CHC B:HEM148 3.4 26.6 1.0
CHA B:HEM148 3.4 29.7 1.0
CHB B:HEM148 3.4 27.2 1.0
CHD B:HEM148 3.4 27.4 1.0
ND1 B:HIS92 4.1 27.3 1.0
CG B:HIS92 4.2 28.7 1.0
C3B B:HEM148 4.3 27.8 1.0
C3D B:HEM148 4.3 31.4 1.0
C2B B:HEM148 4.3 30.7 1.0
C2C B:HEM148 4.3 27.6 1.0
C3A B:HEM148 4.3 33.1 1.0
C2D B:HEM148 4.3 31.4 1.0
C2A B:HEM148 4.3 34.0 1.0
C3C B:HEM148 4.3 26.8 1.0
NE2 B:HIS63 4.5 32.8 1.0

Iron binding site 3 out of 4 in 1qxe

Go back to Iron Binding Sites List in 1qxe
Iron binding site 3 out of 4 in the Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe143

b:24.6
occ:1.00
FE C:HEM143 0.0 24.6 1.0
O1 C:OXY9142 1.9 29.4 1.0
NC C:HEM143 2.0 25.8 1.0
ND C:HEM143 2.0 27.3 1.0
NB C:HEM143 2.0 25.0 1.0
NA C:HEM143 2.0 25.9 1.0
NE2 C:HIS87 2.1 21.4 1.0
O2 C:OXY9142 3.0 34.5 1.0
C1D C:HEM143 3.0 25.8 1.0
C1C C:HEM143 3.0 24.9 1.0
C4D C:HEM143 3.0 26.5 1.0
C1A C:HEM143 3.0 27.4 1.0
C4A C:HEM143 3.1 26.9 1.0
C4C C:HEM143 3.1 25.2 1.0
C4B C:HEM143 3.1 25.4 1.0
C1B C:HEM143 3.1 25.5 1.0
CE1 C:HIS87 3.1 24.7 1.0
CD2 C:HIS87 3.1 24.9 1.0
CHC C:HEM143 3.4 24.0 1.0
CHA C:HEM143 3.4 26.2 1.0
CHD C:HEM143 3.4 22.3 1.0
CHB C:HEM143 3.4 22.9 1.0
ND1 C:HIS87 4.2 22.0 1.0
CG C:HIS87 4.2 23.8 1.0
C2A C:HEM143 4.2 30.4 1.0
C2D C:HEM143 4.3 26.0 1.0
C3D C:HEM143 4.3 26.4 1.0
C3B C:HEM143 4.3 25.8 1.0
C3A C:HEM143 4.3 26.7 1.0
C2B C:HEM143 4.3 24.9 1.0
C2C C:HEM143 4.3 25.9 1.0
C3C C:HEM143 4.3 26.5 1.0
NE2 C:HIS58 4.5 30.1 1.0

Iron binding site 4 out of 4 in 1qxe

Go back to Iron Binding Sites List in 1qxe
Iron binding site 4 out of 4 in the Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structural Basis For the Potent Antisickling Effect of A Novel Class of 5-Membered Heterocyclic Aldehydic Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe148

b:25.2
occ:1.00
FE D:HEM148 0.0 25.2 1.0
O1 D:OXY9147 1.9 30.8 1.0
ND D:HEM148 2.0 26.0 1.0
NB D:HEM148 2.0 26.4 1.0
NC D:HEM148 2.0 23.9 1.0
NA D:HEM148 2.1 27.3 1.0
NE2 D:HIS92 2.1 23.9 1.0
C1D D:HEM148 3.0 25.7 1.0
C1C D:HEM148 3.0 23.8 1.0
C4B D:HEM148 3.0 24.3 1.0
C4C D:HEM148 3.0 22.7 1.0
C4D D:HEM148 3.1 24.8 1.0
C1B D:HEM148 3.1 25.1 1.0
CE1 D:HIS92 3.1 27.3 1.0
CD2 D:HIS92 3.1 25.1 1.0
C4A D:HEM148 3.1 25.8 1.0
C1A D:HEM148 3.1 23.8 1.0
O2 D:OXY9147 3.2 33.2 1.0
CHC D:HEM148 3.3 21.1 1.0
CHD D:HEM148 3.4 21.7 1.0
CHB D:HEM148 3.4 24.4 1.0
CHA D:HEM148 3.5 23.6 1.0
ND1 D:HIS92 4.2 26.7 1.0
CG D:HIS92 4.2 26.2 1.0
C3B D:HEM148 4.2 26.2 1.0
C2D D:HEM148 4.3 26.0 1.0
C2B D:HEM148 4.3 26.3 1.0
C3D D:HEM148 4.3 28.1 1.0
C2A D:HEM148 4.3 26.2 1.0
C2C D:HEM148 4.3 23.8 1.0
C3A D:HEM148 4.3 24.8 1.0
C3C D:HEM148 4.3 22.0 1.0
NE2 D:HIS63 4.4 30.1 1.0
CG2 D:VAL67 4.8 29.7 1.0

Reference:

M.K.Safo, O.Abdulmalik, R.Danso-Danquah, J.C.Burnett, S.Nokuri, G.S.Joshi, F.N.Musayev, T.Asakura, D.J.Abraham. Structural Basis For the Potent Antisickling Effect of A Novel Class of Five-Membered Heterocyclic Aldehydic Compounds J.Med.Chem. V. 47 4665 2004.
ISSN: ISSN 0022-2623
PubMed: 15341482
DOI: 10.1021/JM0498001
Page generated: Sat Aug 3 13:56:11 2024

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