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Iron in PDB 3ic0: Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298

Protein crystallography data

The structure of Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298, PDB code: 3ic0 was solved by M.K.Safo, F.N.Musayev, A.K.Gandhi, P.Jorge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.78 / 1.80
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 91.978, 91.978, 143.942, 90.00, 90.00, 120.00
R / Rfree (%) 20.1 / 23

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 (pdb code 3ic0). 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 Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298, PDB code: 3ic0:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 3ic0

Go back to Iron Binding Sites List in 3ic0
Iron binding site 1 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298


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 Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe143

b:23.6
occ:1.00
FE A:HEM143 0.0 23.6 1.0
O1 A:OXY142 2.0 30.6 1.0
NC A:HEM143 2.0 23.6 1.0
NA A:HEM143 2.0 23.4 1.0
NB A:HEM143 2.0 22.8 1.0
ND A:HEM143 2.0 22.5 1.0
NE2 A:HIS87 2.1 21.9 1.0
C1C A:HEM143 3.0 21.9 1.0
C4C A:HEM143 3.0 17.9 1.0
C4B A:HEM143 3.1 22.5 1.0
CE1 A:HIS87 3.1 23.8 1.0
C1A A:HEM143 3.1 20.3 1.0
C1B A:HEM143 3.1 22.6 1.0
C1D A:HEM143 3.1 21.8 1.0
C4A A:HEM143 3.1 23.5 1.0
C4D A:HEM143 3.1 22.9 1.0
CD2 A:HIS87 3.2 22.1 1.0
O2 A:OXY142 3.2 36.0 1.0
CHC A:HEM143 3.4 22.1 1.0
CHD A:HEM143 3.5 20.1 1.0
CHB A:HEM143 3.5 21.5 1.0
CHA A:HEM143 3.5 22.8 1.0
C2C A:HEM143 4.2 19.2 1.0
C3C A:HEM143 4.2 20.7 1.0
ND1 A:HIS87 4.2 24.4 1.0
CG A:HIS87 4.3 24.3 1.0
C3D A:HEM143 4.3 26.9 1.0
C2A A:HEM143 4.3 27.0 1.0
C3B A:HEM143 4.3 22.4 1.0
C2D A:HEM143 4.3 20.7 1.0
C3A A:HEM143 4.3 23.6 1.0
C2B A:HEM143 4.4 21.3 1.0
NE2 A:HIS58 4.5 31.2 1.0
CE1 A:HIS58 4.9 31.1 1.0
CG2 A:VAL62 5.0 30.4 1.0

Iron binding site 2 out of 4 in 3ic0

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Iron binding site 2 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298


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 Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe148

b:28.2
occ:1.00
FE B:HEM148 0.0 28.2 1.0
O1 B:OXY147 1.9 34.3 1.0
NA B:HEM148 2.0 30.5 1.0
NB B:HEM148 2.0 29.1 1.0
ND B:HEM148 2.0 27.7 1.0
NC B:HEM148 2.0 28.3 1.0
NE2 B:HIS92 2.1 29.1 1.0
CE1 B:HIS92 3.0 29.0 1.0
C4A B:HEM148 3.0 29.0 1.0
C1A B:HEM148 3.0 29.8 1.0
C1C B:HEM148 3.0 23.5 1.0
C4B B:HEM148 3.0 24.9 1.0
C1B B:HEM148 3.1 30.1 1.0
C1D B:HEM148 3.1 28.9 1.0
O2 B:OXY147 3.1 38.4 1.0
C4C B:HEM148 3.1 25.2 1.0
CD2 B:HIS92 3.1 29.8 1.0
C4D B:HEM148 3.1 27.2 1.0
CHC B:HEM148 3.4 25.7 1.0
CHB B:HEM148 3.4 30.4 1.0
CHD B:HEM148 3.4 28.2 1.0
CHA B:HEM148 3.5 26.1 1.0
ND1 B:HIS92 4.1 31.2 1.0
C2A B:HEM148 4.2 30.8 1.0
C3A B:HEM148 4.2 32.2 1.0
CG B:HIS92 4.2 31.4 1.0
C3B B:HEM148 4.3 25.9 1.0
C2C B:HEM148 4.3 24.5 1.0
C3D B:HEM148 4.3 30.4 1.0
C2B B:HEM148 4.3 28.1 1.0
C2D B:HEM148 4.4 30.0 1.0
C3C B:HEM148 4.4 23.0 1.0
NE2 B:HIS63 4.4 32.4 1.0
CG2 B:VAL67 4.9 27.5 1.0

Iron binding site 3 out of 4 in 3ic0

Go back to Iron Binding Sites List in 3ic0
Iron binding site 3 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298


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 Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe143

b:21.0
occ:1.00
FE C:HEM143 0.0 21.0 1.0
O1 C:OXY142 1.8 23.2 1.0
NA C:HEM143 2.0 21.7 1.0
NC C:HEM143 2.0 20.7 1.0
NB C:HEM143 2.0 22.4 1.0
NE2 C:HIS87 2.0 19.8 1.0
ND C:HEM143 2.0 21.4 1.0
O2 C:OXY142 3.0 27.5 1.0
CE1 C:HIS87 3.0 24.5 1.0
C1C C:HEM143 3.0 20.8 1.0
CD2 C:HIS87 3.0 24.4 1.0
C4B C:HEM143 3.0 20.5 1.0
C1D C:HEM143 3.1 22.0 1.0
C4D C:HEM143 3.1 24.9 1.0
C1B C:HEM143 3.1 19.0 1.0
C1A C:HEM143 3.1 21.3 1.0
C4A C:HEM143 3.1 21.5 1.0
C4C C:HEM143 3.1 21.2 1.0
CHC C:HEM143 3.4 19.9 1.0
CHA C:HEM143 3.5 21.7 1.0
CHB C:HEM143 3.5 17.8 1.0
CHD C:HEM143 3.5 18.4 1.0
ND1 C:HIS87 4.1 20.4 1.0
CG C:HIS87 4.2 19.2 1.0
C2A C:HEM143 4.2 24.3 1.0
C2D C:HEM143 4.3 21.1 1.0
C3A C:HEM143 4.3 22.5 1.0
C2C C:HEM143 4.3 23.6 1.0
C3C C:HEM143 4.3 21.3 1.0
C3D C:HEM143 4.3 24.6 1.0
C3B C:HEM143 4.3 21.2 1.0
C2B C:HEM143 4.3 17.9 1.0
NE2 C:HIS58 4.5 27.4 1.0
CE1 C:HIS58 5.0 28.4 1.0

Iron binding site 4 out of 4 in 3ic0

Go back to Iron Binding Sites List in 3ic0
Iron binding site 4 out of 4 in the Crystal Structure of Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298


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 Liganded Hemoglobin in Complex with A Potent Antisickling Agent, Inn-298 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe148

b:25.3
occ:1.00
FE D:HEM148 0.0 25.3 1.0
O1 D:OXY147 1.9 31.6 1.0
ND D:HEM148 1.9 22.8 1.0
NB D:HEM148 1.9 26.4 1.0
NA D:HEM148 2.0 26.9 1.0
NC D:HEM148 2.0 23.4 1.0
NE2 D:HIS92 2.1 27.3 1.0
C4D D:HEM148 3.0 22.7 1.0
C4B D:HEM148 3.0 24.9 1.0
CE1 D:HIS92 3.0 27.8 1.0
C1A D:HEM148 3.0 22.0 1.0
C4C D:HEM148 3.0 21.4 1.0
C1D D:HEM148 3.0 25.3 1.0
C1C D:HEM148 3.0 20.7 1.0
C1B D:HEM148 3.0 24.0 1.0
C4A D:HEM148 3.1 25.2 1.0
CD2 D:HIS92 3.1 26.6 1.0
O2 D:OXY147 3.1 32.2 1.0
CHA D:HEM148 3.3 22.0 1.0
CHC D:HEM148 3.3 22.1 1.0
CHD D:HEM148 3.4 23.9 1.0
CHB D:HEM148 3.5 26.3 1.0
ND1 D:HIS92 4.1 25.6 1.0
C3D D:HEM148 4.2 24.6 1.0
C3B D:HEM148 4.2 26.9 1.0
C2B D:HEM148 4.2 23.1 1.0
CG D:HIS92 4.2 27.4 1.0
C3C D:HEM148 4.2 21.9 1.0
C2D D:HEM148 4.2 24.6 1.0
C2A D:HEM148 4.3 26.6 1.0
C2C D:HEM148 4.3 19.4 1.0
C3A D:HEM148 4.3 23.2 1.0
NE2 D:HIS63 4.4 32.5 1.0
CG2 D:VAL67 5.0 30.6 1.0

Reference:

A.Osheiza, G.Mohini, N.Ijoema, K.G.Amit, N.M.Faik, D.-D.Richmond, A.Toshio, K.S.Martin. Structural and in Vitro Chracterization of Pridyl Derivatives of Benzaldehydes: Highly Potent Antisickling Agents To Be Published.
Page generated: Sun Aug 4 12:16:49 2024

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