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Iron in PDB 1ye1: T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set)

Protein crystallography data

The structure of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set), PDB code: 1ye1 was solved by J.S.Kavanaugh, P.H.Rogers, A.Arnone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 4.50
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 96.400, 98.900, 66.900, 90.00, 90.00, 90.00
R / Rfree (%) 29.5 / 34.3

Iron Binding Sites:

The binding sites of Iron atom in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set) (pdb code 1ye1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set), PDB code: 1ye1:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 1ye1

Go back to Iron Binding Sites List in 1ye1
Iron binding site 1 out of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe142

b:18.6
occ:1.00
FE A:HEM142 0.0 18.6 1.0
NA A:HEM142 2.0 12.1 1.0
NC A:HEM142 2.0 15.0 1.0
ND A:HEM142 2.0 14.7 1.0
NB A:HEM142 2.1 10.3 1.0
NE2 A:HIS87 2.2 11.6 1.0
CE1 A:HIS87 3.0 8.3 1.0
C1A A:HEM142 3.0 15.6 1.0
C4D A:HEM142 3.1 16.2 1.0
C1C A:HEM142 3.1 16.2 1.0
C1B A:HEM142 3.1 10.5 1.0
C4A A:HEM142 3.1 13.0 1.0
C4C A:HEM142 3.1 16.7 1.0
C4B A:HEM142 3.1 11.9 1.0
C1D A:HEM142 3.1 16.3 1.0
O A:HOH219 3.2 19.6 1.0
CD2 A:HIS87 3.4 2.0 1.0
CHA A:HEM142 3.4 17.1 1.0
CHC A:HEM142 3.5 15.1 1.0
CHB A:HEM142 3.5 9.7 1.0
CHD A:HEM142 3.5 9.2 1.0
ND1 A:HIS87 4.2 8.5 1.0
C2A A:HEM142 4.2 14.5 1.0
C3A A:HEM142 4.3 12.3 1.0
C3D A:HEM142 4.3 17.3 1.0
C2C A:HEM142 4.3 12.2 1.0
C2B A:HEM142 4.3 11.1 1.0
C3B A:HEM142 4.3 14.4 1.0
C3C A:HEM142 4.3 11.2 1.0
C2D A:HEM142 4.3 17.0 1.0
CG A:HIS87 4.4 13.3 1.0
NE2 A:HIS58 4.6 11.7 1.0
CD1 A:LEU91 4.6 13.8 1.0
CE1 A:HIS58 4.8 18.7 1.0

Iron binding site 2 out of 4 in 1ye1

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Iron binding site 2 out of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe147

b:12.5
occ:1.00
FE B:HEM147 0.0 12.5 1.0
ND B:HEM147 2.0 4.2 1.0
NB B:HEM147 2.0 2.0 1.0
NC B:HEM147 2.0 6.3 1.0
NA B:HEM147 2.0 8.3 1.0
NE2 B:HIS92 2.2 15.8 1.0
C4B B:HEM147 3.0 3.7 1.0
CE1 B:HIS92 3.0 7.3 1.0
C1D B:HEM147 3.0 8.4 1.0
C4C B:HEM147 3.0 4.7 1.0
C1A B:HEM147 3.1 7.1 1.0
C4D B:HEM147 3.1 7.5 1.0
C1C B:HEM147 3.1 2.1 1.0
C4A B:HEM147 3.1 4.2 1.0
C1B B:HEM147 3.1 4.5 1.0
CD2 B:HIS92 3.3 15.0 1.0
CHD B:HEM147 3.4 5.9 1.0
CHC B:HEM147 3.4 6.5 1.0
CHB B:HEM147 3.5 6.6 1.0
CHA B:HEM147 3.5 10.4 1.0
ND1 B:HIS92 4.2 9.7 1.0
C3B B:HEM147 4.2 2.0 1.0
C2B B:HEM147 4.3 2.0 1.0
C3D B:HEM147 4.3 4.2 1.0
C2D B:HEM147 4.3 6.1 1.0
C3C B:HEM147 4.3 9.2 1.0
C2A B:HEM147 4.3 8.1 1.0
C2C B:HEM147 4.3 8.4 1.0
C3A B:HEM147 4.3 11.5 1.0
CG B:HIS92 4.4 9.8 1.0
NE2 B:HIS63 4.5 18.5 1.0
CG2 B:VAL67 4.6 2.0 1.0
CD1 B:LEU96 4.9 5.8 1.0

Iron binding site 3 out of 4 in 1ye1

Go back to Iron Binding Sites List in 1ye1
Iron binding site 3 out of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe142

b:16.2
occ:1.00
FE C:HEM142 0.0 16.2 1.0
ND C:HEM142 2.0 5.7 1.0
NC C:HEM142 2.0 8.3 1.0
NA C:HEM142 2.0 10.0 1.0
NB C:HEM142 2.1 14.1 1.0
NE2 C:HIS87 2.2 9.2 1.0
CE1 C:HIS87 2.9 14.1 1.0
C1D C:HEM142 3.0 5.8 1.0
C4C C:HEM142 3.0 6.2 1.0
C4D C:HEM142 3.0 11.1 1.0
C1A C:HEM142 3.0 15.1 1.0
C1C C:HEM142 3.1 10.3 1.0
C4A C:HEM142 3.1 15.0 1.0
C1B C:HEM142 3.1 8.9 1.0
C4B C:HEM142 3.1 11.8 1.0
CHD C:HEM142 3.4 6.5 1.0
CD2 C:HIS87 3.4 10.7 1.0
CHA C:HEM142 3.4 11.6 1.0
O C:HOH256 3.5 18.5 1.0
CHC C:HEM142 3.5 12.2 1.0
CHB C:HEM142 3.5 10.8 1.0
ND1 C:HIS87 4.2 11.4 1.0
C3D C:HEM142 4.3 10.4 1.0
C2D C:HEM142 4.3 9.0 1.0
C3C C:HEM142 4.3 6.2 1.0
C2A C:HEM142 4.3 16.3 1.0
C2C C:HEM142 4.3 8.6 1.0
C3B C:HEM142 4.3 13.2 1.0
C3A C:HEM142 4.3 19.1 1.0
C2B C:HEM142 4.3 12.9 1.0
CG C:HIS87 4.4 10.5 1.0
CD1 C:LEU91 4.4 16.5 1.0
CE1 C:HIS58 4.7 11.2 1.0
NE2 C:HIS58 4.7 12.7 1.0

Iron binding site 4 out of 4 in 1ye1

Go back to Iron Binding Sites List in 1ye1
Iron binding site 4 out of 4 in the T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of T-to-T(High) Quaternary Transitions in Human Hemoglobin: BETAY35A Oxy (2MM Ihp, 20% Peg) (1 Test Set) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe147

b:19.4
occ:1.00
FE D:HEM147 0.0 19.4 1.0
ND D:HEM147 2.0 13.5 1.0
NB D:HEM147 2.0 13.3 1.0
NA D:HEM147 2.0 21.0 1.0
NC D:HEM147 2.0 12.7 1.0
NE2 D:HIS92 2.2 18.7 1.0
C4D D:HEM147 3.0 18.5 1.0
C1D D:HEM147 3.0 18.5 1.0
C1B D:HEM147 3.1 15.0 1.0
C4B D:HEM147 3.1 15.6 1.0
CE1 D:HIS92 3.1 25.3 1.0
C4A D:HEM147 3.1 19.0 1.0
C1A D:HEM147 3.1 15.9 1.0
C1C D:HEM147 3.1 12.2 1.0
C4C D:HEM147 3.1 11.4 1.0
CD2 D:HIS92 3.4 18.6 1.0
CHA D:HEM147 3.4 15.6 1.0
CHC D:HEM147 3.4 15.6 1.0
CHB D:HEM147 3.4 16.1 1.0
CHD D:HEM147 3.5 13.3 1.0
CG2 D:VAL67 4.1 18.1 1.0
C3D D:HEM147 4.2 18.5 1.0
C2D D:HEM147 4.3 16.2 1.0
ND1 D:HIS92 4.3 15.6 1.0
C2B D:HEM147 4.3 16.3 1.0
C3B D:HEM147 4.3 14.6 1.0
C3A D:HEM147 4.3 19.9 1.0
C2A D:HEM147 4.3 20.1 1.0
C3C D:HEM147 4.3 10.3 1.0
C2C D:HEM147 4.3 10.3 1.0
NE2 D:HIS63 4.3 27.7 1.0
CG D:HIS92 4.4 15.4 1.0
CE1 D:HIS63 4.5 31.2 1.0
CD1 D:LEU96 4.9 16.1 1.0

Reference:

J.S.Kavanaugh, P.H.Rogers, A.Arnone. Crystallographic Evidence For A New Ensemble of Ligand-Induced Allosteric Transitions in Hemoglobin: the T-to-T(High) Quaternary Transitions. Biochemistry V. 44 6101 2005.
ISSN: ISSN 0006-2960
PubMed: 15835899
DOI: 10.1021/BI047813A
Page generated: Sat Aug 3 17:32:54 2024

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