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Iron in PDB 5ksi: Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate

Protein crystallography data

The structure of Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate, PDB code: 5ksi was solved by M.H.Ahmed, M.K.Safo, Y.Xia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.940, 98.080, 65.140, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate (pdb code 5ksi). 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 Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate, PDB code: 5ksi:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 5ksi

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Iron binding site 1 out of 4 in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate


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 Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:13.6
occ:1.00
FE A:HEM201 0.0 13.6 1.0
NC A:HEM201 2.0 13.5 1.0
NB A:HEM201 2.0 13.1 1.0
NA A:HEM201 2.0 13.9 1.0
ND A:HEM201 2.0 14.9 1.0
NE2 A:HIS87 2.1 14.4 1.0
CE1 A:HIS87 3.0 14.7 1.0
C1B A:HEM201 3.0 13.5 1.0
C1C A:HEM201 3.0 14.1 1.0
C4B A:HEM201 3.1 12.9 1.0
C1A A:HEM201 3.1 13.8 1.0
C4A A:HEM201 3.1 13.9 1.0
C4D A:HEM201 3.1 13.0 1.0
C4C A:HEM201 3.1 13.5 1.0
C1D A:HEM201 3.1 13.7 1.0
CD2 A:HIS87 3.2 13.1 1.0
O A:HOH332 3.4 17.7 1.0
CHC A:HEM201 3.4 13.9 1.0
CHB A:HEM201 3.4 15.6 1.0
CHA A:HEM201 3.5 15.0 1.0
CHD A:HEM201 3.5 13.6 1.0
ND1 A:HIS87 4.2 14.1 1.0
C2B A:HEM201 4.3 15.3 1.0
C3B A:HEM201 4.3 15.1 1.0
C2C A:HEM201 4.3 13.1 1.0
C2A A:HEM201 4.3 15.5 1.0
CG A:HIS87 4.3 14.8 1.0
C3D A:HEM201 4.4 14.3 1.0
C3A A:HEM201 4.4 14.3 1.0
C3C A:HEM201 4.4 12.6 1.0
C2D A:HEM201 4.4 14.0 1.0
CD1 A:LEU91 4.5 10.4 1.0
NE2 A:HIS58 4.6 19.8 1.0
CE1 A:HIS58 4.6 19.6 1.0

Iron binding site 2 out of 4 in 5ksi

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Iron binding site 2 out of 4 in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate


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 Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:17.6
occ:1.00
FE B:HEM201 0.0 17.6 1.0
ND B:HEM201 2.0 17.6 1.0
NB B:HEM201 2.0 17.8 1.0
NC B:HEM201 2.0 16.2 1.0
NE2 B:HIS92 2.1 18.4 1.0
NA B:HEM201 2.1 18.4 1.0
CE1 B:HIS92 3.0 18.6 1.0
C1D B:HEM201 3.0 18.4 1.0
C1C B:HEM201 3.1 15.4 1.0
C4B B:HEM201 3.1 16.8 1.0
C1B B:HEM201 3.1 18.4 1.0
C4D B:HEM201 3.1 19.4 1.0
C4C B:HEM201 3.1 16.6 1.0
C4A B:HEM201 3.1 19.2 1.0
C1A B:HEM201 3.1 19.3 1.0
CD2 B:HIS92 3.2 18.9 1.0
CHC B:HEM201 3.4 17.3 1.0
CHD B:HEM201 3.4 18.2 1.0
CHB B:HEM201 3.5 18.8 1.0
CHA B:HEM201 3.5 16.9 1.0
CG2 B:VAL67 4.0 19.0 1.0
ND1 B:HIS92 4.2 19.8 1.0
NE2 B:HIS63 4.2 21.9 1.0
C2D B:HEM201 4.3 18.3 1.0
CG B:HIS92 4.3 18.9 1.0
C3B B:HEM201 4.3 18.4 1.0
C2B B:HEM201 4.3 18.2 1.0
C3D B:HEM201 4.3 19.4 1.0
C2C B:HEM201 4.3 17.5 1.0
C3C B:HEM201 4.3 16.4 1.0
C3A B:HEM201 4.4 20.6 1.0
C2A B:HEM201 4.4 21.6 1.0
CE1 B:HIS63 4.7 23.5 1.0
CD1 B:LEU96 4.9 23.2 1.0

Iron binding site 3 out of 4 in 5ksi

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Iron binding site 3 out of 4 in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate


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 Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe201

b:14.9
occ:1.00
FE C:HEM201 0.0 14.9 1.0
NC C:HEM201 2.0 13.9 1.0
NA C:HEM201 2.0 13.8 1.0
ND C:HEM201 2.0 15.2 1.0
NB C:HEM201 2.0 14.1 1.0
NE2 C:HIS87 2.1 14.4 1.0
CE1 C:HIS87 3.0 14.9 1.0
C4D C:HEM201 3.1 17.2 1.0
C1C C:HEM201 3.1 12.5 1.0
C1B C:HEM201 3.1 14.3 1.0
C1A C:HEM201 3.1 16.9 1.0
C4A C:HEM201 3.1 14.4 1.0
C4C C:HEM201 3.1 15.7 1.0
C1D C:HEM201 3.1 16.7 1.0
C4B C:HEM201 3.1 14.2 1.0
CD2 C:HIS87 3.3 13.9 1.0
CHA C:HEM201 3.5 15.4 1.0
CHB C:HEM201 3.5 12.4 1.0
CHD C:HEM201 3.5 13.1 1.0
CHC C:HEM201 3.5 11.9 1.0
O C:HOH360 3.6 20.4 1.0
ND1 C:HIS87 4.2 14.5 1.0
C2C C:HEM201 4.3 14.0 1.0
C2B C:HEM201 4.3 15.2 1.0
C3D C:HEM201 4.3 16.0 1.0
C2D C:HEM201 4.3 16.1 1.0
CG C:HIS87 4.3 15.6 1.0
C2A C:HEM201 4.3 16.0 1.0
C3A C:HEM201 4.4 14.2 1.0
C3C C:HEM201 4.4 13.1 1.0
C3B C:HEM201 4.4 16.6 1.0
CD1 C:LEU91 4.4 16.7 1.0
NE2 C:HIS58 4.6 18.5 1.0
CE1 C:HIS58 4.6 18.4 1.0

Iron binding site 4 out of 4 in 5ksi

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Iron binding site 4 out of 4 in the Crystal Structure of Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate


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 Deoxygenated Hemoglobin in Complex with Sphingosine Phosphate and 2,3-Bisphosphoglycerate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe201

b:13.2
occ:1.00
FE D:HEM201 0.0 13.2 1.0
NC D:HEM201 2.0 12.7 1.0
NB D:HEM201 2.0 13.3 1.0
NA D:HEM201 2.0 14.0 1.0
ND D:HEM201 2.0 14.7 1.0
NE2 D:HIS92 2.1 13.3 1.0
CE1 D:HIS92 3.0 13.2 1.0
C1C D:HEM201 3.0 11.3 1.0
C4C D:HEM201 3.1 12.0 1.0
C4B D:HEM201 3.1 14.2 1.0
C1B D:HEM201 3.1 13.9 1.0
C1A D:HEM201 3.1 12.9 1.0
C4A D:HEM201 3.1 10.7 1.0
C1D D:HEM201 3.1 14.9 1.0
C4D D:HEM201 3.1 14.5 1.0
CD2 D:HIS92 3.2 13.4 1.0
CHC D:HEM201 3.4 12.5 1.0
CHD D:HEM201 3.5 13.7 1.0
CHB D:HEM201 3.5 11.4 1.0
CHA D:HEM201 3.5 12.0 1.0
CG2 D:VAL67 4.1 16.0 1.0
ND1 D:HIS92 4.2 11.6 1.0
NE2 D:HIS63 4.2 16.9 1.0
CG D:HIS92 4.3 14.5 1.0
C2B D:HEM201 4.3 12.6 1.0
C2C D:HEM201 4.3 12.9 1.0
C3C D:HEM201 4.3 12.3 1.0
C3B D:HEM201 4.3 14.3 1.0
C3D D:HEM201 4.4 15.0 1.0
C2A D:HEM201 4.4 12.6 1.0
C3A D:HEM201 4.4 12.3 1.0
C2D D:HEM201 4.4 15.9 1.0
CD1 D:LEU96 5.0 16.6 1.0
CE1 D:HIS63 5.0 15.4 1.0

Reference:

K.Sun, A.D'alessandro, M.H.Ahmed, Y.Zhang, A.Song, T.P.Ko, T.Nemkov, J.A.Reisz, H.Wu, M.Adebiyi, Z.Peng, J.Gong, H.Liu, A.Huang, Y.E.Wen, A.Q.Wen, V.Berka, M.V.Bogdanov, O.Abdulmalik, L.Han, A.L.Tsai, M.Idowu, H.S.Juneja, R.E.Kellems, W.Dowhan, K.C.Hansen, M.K.Safo, Y.Xia. Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease. Sci Rep V. 7 15281 2017.
ISSN: ESSN 2045-2322
PubMed: 29127281
DOI: 10.1038/S41598-017-13667-8
Page generated: Sun Dec 13 16:06:08 2020

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