Iron in PDB 1sqi: Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases
Protein crystallography data
The structure of Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases, PDB code: 1sqi
was solved by
C.Yang,
J.W.Pflugrath,
D.L.Camper,
M.L.Foster,
D.J.Pernich,
T.A.Walsh,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
15.00 /
2.15
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
61.611,
107.481,
133.029,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21.6 /
27.1
|
Iron Binding Sites:
The binding sites of Iron atom in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases
(pdb code 1sqi). 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 Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases, PDB code: 1sqi:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 1sqi
Go back to
Iron Binding Sites List in 1sqi
Iron binding site 1 out
of 4 in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases
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 Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe1450
b:2.6
occ:1.00
|
O10
|
A:8691501
|
1.9
|
33.3
|
1.0
|
O19
|
A:8691501
|
1.9
|
34.7
|
1.0
|
OE1
|
A:GLU349
|
2.0
|
19.6
|
1.0
|
NE2
|
A:HIS183
|
2.1
|
24.1
|
1.0
|
NE2
|
A:HIS266
|
2.3
|
21.9
|
1.0
|
O
|
A:HOH1552
|
2.5
|
24.4
|
1.0
|
CE1
|
A:HIS183
|
2.9
|
21.3
|
1.0
|
CD
|
A:GLU349
|
3.1
|
20.5
|
1.0
|
C15
|
A:8691501
|
3.1
|
36.1
|
1.0
|
C8
|
A:8691501
|
3.1
|
37.5
|
1.0
|
CE1
|
A:HIS266
|
3.2
|
19.8
|
1.0
|
CD2
|
A:HIS183
|
3.2
|
22.7
|
1.0
|
CD2
|
A:HIS266
|
3.4
|
19.3
|
1.0
|
OE2
|
A:GLU349
|
3.4
|
16.7
|
1.0
|
C9
|
A:8691501
|
3.9
|
37.6
|
1.0
|
ND1
|
A:HIS183
|
4.1
|
19.2
|
1.0
|
N16
|
A:8691501
|
4.3
|
37.9
|
1.0
|
CG
|
A:HIS183
|
4.3
|
24.5
|
1.0
|
ND1
|
A:HIS266
|
4.3
|
22.1
|
1.0
|
C2
|
A:8691501
|
4.3
|
42.7
|
1.0
|
CG
|
A:GLU349
|
4.4
|
20.1
|
1.0
|
O
|
A:PHE359
|
4.4
|
28.8
|
1.0
|
CB
|
A:ALA268
|
4.4
|
16.2
|
1.0
|
CG
|
A:HIS266
|
4.5
|
22.3
|
1.0
|
CE2
|
A:PHE336
|
4.5
|
27.9
|
1.0
|
CB
|
A:GLU349
|
4.6
|
18.1
|
1.0
|
CG2
|
A:VAL185
|
4.7
|
23.5
|
1.0
|
NE2
|
A:GLN334
|
4.7
|
32.9
|
1.0
|
C7
|
A:8691501
|
4.8
|
46.7
|
1.0
|
C22
|
A:8691501
|
4.9
|
36.9
|
1.0
|
CZ
|
A:PHE336
|
4.9
|
28.9
|
1.0
|
CB
|
A:PHE359
|
4.9
|
29.6
|
1.0
|
CD2
|
A:PHE359
|
4.9
|
27.9
|
1.0
|
|
Iron binding site 2 out
of 4 in 1sqi
Go back to
Iron Binding Sites List in 1sqi
Iron binding site 2 out
of 4 in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases
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 Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe1451
b:2.6
occ:1.00
|
O
|
A:HOH1712
|
1.7
|
20.1
|
1.0
|
O
|
A:HOH1710
|
1.9
|
26.7
|
1.0
|
O
|
A:HOH1654
|
2.0
|
40.2
|
1.0
|
O
|
A:HOH1655
|
2.2
|
34.6
|
1.0
|
NE2
|
A:HIS280
|
2.2
|
22.5
|
1.0
|
CD2
|
A:HIS280
|
3.1
|
19.0
|
1.0
|
CE1
|
A:HIS280
|
3.3
|
20.0
|
1.0
|
O
|
A:HOH1653
|
4.2
|
35.4
|
1.0
|
OE2
|
A:GLU283
|
4.3
|
31.8
|
1.0
|
CG
|
A:HIS280
|
4.3
|
22.0
|
1.0
|
ND1
|
A:HIS280
|
4.4
|
19.9
|
1.0
|
OE1
|
A:GLU283
|
4.4
|
26.3
|
1.0
|
NH1
|
A:ARG279
|
4.5
|
41.7
|
1.0
|
CD
|
A:GLU283
|
4.8
|
28.0
|
1.0
|
CB
|
A:PRO174
|
5.0
|
18.9
|
1.0
|
|
Iron binding site 3 out
of 4 in 1sqi
Go back to
Iron Binding Sites List in 1sqi
Iron binding site 3 out
of 4 in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases
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 Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe1452
b:5.3
occ:1.00
|
O10
|
B:8691502
|
1.9
|
40.7
|
1.0
|
NE2
|
B:HIS183
|
1.9
|
30.7
|
1.0
|
OE1
|
B:GLU349
|
2.1
|
28.7
|
1.0
|
O19
|
B:8691502
|
2.1
|
44.1
|
1.0
|
NE2
|
B:HIS266
|
2.2
|
27.3
|
1.0
|
O
|
B:HOH1531
|
2.4
|
27.9
|
1.0
|
CE1
|
B:HIS183
|
2.8
|
30.8
|
1.0
|
CE1
|
B:HIS266
|
3.0
|
22.9
|
1.0
|
CD2
|
B:HIS183
|
3.1
|
30.4
|
1.0
|
CD
|
B:GLU349
|
3.1
|
28.6
|
1.0
|
C8
|
B:8691502
|
3.1
|
44.5
|
1.0
|
C15
|
B:8691502
|
3.3
|
45.7
|
1.0
|
CD2
|
B:HIS266
|
3.4
|
20.7
|
1.0
|
OE2
|
B:GLU349
|
3.5
|
28.8
|
1.0
|
ND1
|
B:HIS183
|
3.9
|
30.2
|
1.0
|
C9
|
B:8691502
|
4.0
|
46.2
|
1.0
|
CG
|
B:HIS183
|
4.1
|
30.2
|
1.0
|
ND1
|
B:HIS266
|
4.2
|
23.1
|
1.0
|
C22
|
B:8691502
|
4.4
|
48.3
|
1.0
|
O
|
B:PHE359
|
4.4
|
37.0
|
1.0
|
CG
|
B:HIS266
|
4.4
|
23.5
|
1.0
|
CG
|
B:GLU349
|
4.5
|
25.6
|
1.0
|
CE2
|
B:PHE336
|
4.5
|
28.3
|
1.0
|
N16
|
B:8691502
|
4.5
|
46.3
|
1.0
|
CB
|
B:ALA268
|
4.6
|
23.0
|
1.0
|
CG2
|
B:VAL185
|
4.6
|
26.6
|
1.0
|
C2
|
B:8691502
|
4.6
|
44.0
|
1.0
|
CB
|
B:GLU349
|
4.7
|
24.0
|
1.0
|
CZ
|
B:PHE336
|
4.9
|
29.1
|
1.0
|
CD2
|
B:PHE359
|
4.9
|
37.1
|
1.0
|
C7
|
B:8691502
|
4.9
|
42.5
|
1.0
|
C20
|
B:8691502
|
5.0
|
47.3
|
1.0
|
|
Iron binding site 4 out
of 4 in 1sqi
Go back to
Iron Binding Sites List in 1sqi
Iron binding site 4 out
of 4 in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases
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 Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe1453
b:3.8
occ:1.00
|
O
|
B:HOH1541
|
1.6
|
18.4
|
1.0
|
O
|
B:HOH1648
|
1.9
|
25.1
|
1.0
|
NE2
|
B:HIS280
|
2.2
|
21.9
|
1.0
|
O
|
B:HOH1660
|
2.2
|
29.1
|
1.0
|
O
|
B:HOH1659
|
2.3
|
27.6
|
1.0
|
CD2
|
B:HIS280
|
3.1
|
20.4
|
1.0
|
CE1
|
B:HIS280
|
3.2
|
19.6
|
1.0
|
NH1
|
B:ARG279
|
3.7
|
23.7
|
1.0
|
O
|
B:HOH1594
|
4.1
|
39.3
|
1.0
|
OE2
|
B:GLU283
|
4.1
|
28.7
|
1.0
|
O
|
B:HOH1670
|
4.2
|
37.5
|
1.0
|
ND1
|
B:HIS280
|
4.2
|
23.0
|
1.0
|
CG
|
B:HIS280
|
4.3
|
22.4
|
1.0
|
OE1
|
B:GLU283
|
4.3
|
20.2
|
1.0
|
CD
|
B:GLU283
|
4.7
|
22.9
|
1.0
|
CB
|
B:PRO174
|
4.8
|
20.7
|
1.0
|
CZ
|
B:ARG279
|
4.9
|
34.5
|
1.0
|
|
Reference:
C.Yang,
J.W.Pflugrath,
D.L.Camper,
M.L.Foster,
D.J.Pernich,
T.A.Walsh.
Structural Basis For Herbicidal Inhibitor Selectivity Revealed By Comparison of Crystal Structures of Plant and Mammalian 4-Hydroxyphenylpyruvate Dioxygenases Biochemistry V. 43 10414 2004.
ISSN: ISSN 0006-2960
PubMed: 15301540
DOI: 10.1021/BI049323O
Page generated: Sat Aug 3 14:49:47 2024
|