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Iron in PDB 1qw0: Crystal Structure of Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A

Protein crystallography data

The structure of Crystal Structure of Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A, PDB code: 1qw0 was solved by S.R.Shouldice, R.J.Skene, D.R.Dougan, D.E.Mcree, L.W.Tari, A.B.Schryvers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 62.02 / 1.90
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 105.850, 76.037, 34.067, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 27.1

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A (pdb code 1qw0). 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 Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A, PDB code: 1qw0:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 1qw0

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Iron binding site 1 out of 4 in the Crystal Structure of Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A


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 Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:30.2
occ:1.00
 OH A:TYR196 1.8 27.6 1.0
O4 A:PO4501 1.9 27.0 1.0
O A:HOH690 2.3 21.8 1.0
O A:HOH612 2.4 30.5 1.0
O A:HOH671 2.4 29.5 1.0
O A:HOH697 2.5 36.2 1.0
CZ A:TYR196 3.0 24.2 1.0
P A:PO4501 3.0 28.0 1.0
O1 A:PO4501 3.3 26.2 1.0
FE A:FE403 3.4 38.5 1.0
CE2 A:TYR196 3.5 22.3 1.0
O3 A:PO4501 3.6 27.7 1.0
FE A:FE404 3.6 59.8 1.0
FE A:FE402 3.6 24.1 1.0
O A:HOH548 3.8 24.8 1.0
CE1 A:TYR196 4.1 24.3 1.0
O A:HOH676 4.2 17.2 1.0
O2 A:PO4501 4.3 26.0 1.0
O A:HOH540 4.3 23.0 1.0
O A:HOH673 4.5 29.1 1.0
O A:HOH549 4.5 27.2 1.0
OH A:TYR195 4.8 16.0 1.0
CD2 A:TYR196 4.8 21.3 1.0
CE2 A:TYR195 4.9 15.9 1.0

Iron binding site 2 out of 4 in 1qw0

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Iron binding site 2 out of 4 in the Crystal Structure of Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A


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 Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe402

b:24.1
occ:1.00
 O1 A:PO4501 1.9 26.2 1.0
OH A:TYR195 2.0 16.0 1.0
O A:HOH692 2.0 31.0 1.0
O A:HOH697 2.0 36.2 1.0
O A:HOH676 2.1 17.2 1.0
FE A:FE404 2.8 59.8 1.0
O A:HOH588 2.8 29.3 1.0
CZ A:TYR195 3.1 16.0 1.0
P A:PO4501 3.2 28.0 1.0
O A:HOH694 3.3 41.8 1.0
FE A:FE403 3.5 38.5 1.0
CE2 A:TYR195 3.6 15.9 1.0
O3 A:PO4501 3.6 27.7 1.0
FE A:FE401 3.6 30.2 1.0
O4 A:PO4501 3.7 27.0 1.0
ND2 A:ASN193 4.0 13.1 1.0
O A:HOH601 4.0 29.8 1.0
CE1 A:TYR195 4.2 14.6 1.0
NH1 A:ARG262 4.2 25.8 1.0
O2 A:PO4501 4.4 26.0 1.0
CE2 A:TYR196 4.4 22.3 1.0
O A:HOH592 4.4 22.9 1.0
O A:HOH549 4.5 27.2 1.0
O A:HOH671 4.5 29.5 1.0
O A:HOH696 4.7 36.1 1.0
OH A:TYR196 4.8 27.6 1.0
O A:HOH690 4.8 21.8 1.0
CD1 A:LEU175 4.9 20.4 1.0
CD2 A:TYR195 5.0 15.9 1.0
O A:HOH691 5.0 36.9 1.0

Iron binding site 3 out of 4 in 1qw0

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Iron binding site 3 out of 4 in the Crystal Structure of Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A


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 Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe403

b:38.5
occ:1.00
 O3 A:PO4501 2.1 27.7 1.0
O A:HOH676 2.2 17.2 1.0
O A:HOH549 2.3 27.2 1.0
O A:HOH673 2.4 29.1 1.0
O A:HOH671 2.5 29.5 1.0
O A:HOH696 2.6 36.1 1.0
FE A:FE404 2.6 59.8 1.0
P A:PO4501 3.1 28.0 1.0
FE A:FE401 3.4 30.2 1.0
O1 A:PO4501 3.4 26.2 1.0
O4 A:PO4501 3.5 27.0 1.0
FE A:FE402 3.5 24.1 1.0
O A:HOH697 3.7 36.2 1.0
O A:HOH691 4.0 36.9 1.0
O A:HOH694 4.0 41.8 1.0
O2 A:PO4501 4.4 26.0 1.0
O A:HOH612 4.5 30.5 1.0
O A:HOH692 4.7 31.0 1.0
O A:HOH588 4.7 29.3 1.0
O A:HOH690 4.8 21.8 1.0

Iron binding site 4 out of 4 in 1qw0

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Iron binding site 4 out of 4 in the Crystal Structure of Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A


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 Haemophilus Influenzae N175L Mutant Holo Ferric Ion-Binding Protein A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe404

b:59.8
occ:1.00
 O A:HOH676 1.9 17.2 1.0
O A:HOH549 2.0 27.2 1.0
O A:HOH697 2.3 36.2 1.0
O A:HOH588 2.4 29.3 1.0
FE A:FE403 2.6 38.5 1.0
O A:HOH691 2.6 36.9 1.0
FE A:FE402 2.8 24.1 1.0
O A:HOH671 2.9 29.5 1.0
O A:HOH694 3.0 41.8 1.0
FE A:FE401 3.6 30.2 1.0
O A:HOH690 3.8 21.8 1.0
O A:HOH696 4.0 36.1 1.0
O1 A:PO4501 4.0 26.2 1.0
O3 A:PO4501 4.2 27.7 1.0
O A:HOH692 4.2 31.0 1.0
CB A:SER139 4.3 23.9 1.0
O A:HOH540 4.4 23.0 1.0
P A:PO4501 4.5 28.0 1.0
OH A:TYR195 4.5 16.0 1.0
N A:GLY140 4.5 22.7 1.0
O A:HOH673 4.5 29.1 1.0
O4 A:PO4501 4.5 27.0 1.0
OG A:SER139 4.8 22.7 1.0
CA A:SER139 4.8 23.6 1.0
CD1 A:LEU175 4.9 20.4 1.0

Reference:

S.R.Shouldice, R.J.Skene, D.R.Dougan, D.E.Mcree, L.W.Tari, A.B.Schryvers. Presence of Ferric Hydroxide Clusters in Mutants of Haemophilus Influenzae Ferric Ion-Binding Protein A Biochemistry V. 42 11908 2003.
ISSN: ISSN 0006-2960
PubMed: 14556621
DOI: 10.1021/BI035389S
Page generated: Wed Jul 16 20:08:44 2025

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