Iron in PDB 7q06: Crystal Structure of Tpado in Complex with 2-Oh-Tpa
Enzymatic activity of Crystal Structure of Tpado in Complex with 2-Oh-Tpa
All present enzymatic activity of Crystal Structure of Tpado in Complex with 2-Oh-Tpa:
1.14.12.15;
3.2.1.17;
Protein crystallography data
The structure of Crystal Structure of Tpado in Complex with 2-Oh-Tpa, PDB code: 7q06
was solved by
M.Zahn,
W.M.Kincannon,
J.L.Dubois,
J.E.Mcgeehan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
190.80 /
1.95
|
|
Space group
|
P 61
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
220.312,
220.312,
83.175,
90,
90,
120
|
|
R / Rfree (%)
|
16.5 /
20.2
|
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
(pdb code 7q06). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the
Crystal Structure of Tpado in Complex with 2-Oh-Tpa, PDB code: 7q06:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Iron binding site 1 out
of 8 in 7q06
Go back to
Iron Binding Sites List in 7q06
Iron binding site 1 out
of 8 in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
 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 Tpado in Complex with 2-Oh-Tpa within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:42.8
occ:1.00
|
FE1
|
D:FES501
|
0.0
|
42.8
|
1.0
|
|
HG
|
D:CYS82
|
1.2
|
41.1
|
0.0
|
|
HG
|
D:CYS102
|
1.3
|
44.5
|
0.0
|
|
S1
|
D:FES501
|
2.2
|
40.4
|
1.0
|
|
S2
|
D:FES501
|
2.2
|
45.5
|
1.0
|
|
SG
|
D:CYS102
|
2.3
|
43.8
|
1.0
|
|
SG
|
D:CYS82
|
2.4
|
41.9
|
1.0
|
|
FE2
|
D:FES501
|
2.6
|
41.5
|
1.0
|
|
HB3
|
D:CYS102
|
3.0
|
47.1
|
1.0
|
|
HB3
|
D:CYS82
|
3.1
|
41.5
|
1.0
|
|
CB
|
D:CYS102
|
3.1
|
48.2
|
1.0
|
|
HB3
|
D:HIS84
|
3.1
|
43.9
|
1.0
|
|
CB
|
D:CYS82
|
3.2
|
41.3
|
1.0
|
|
HB2
|
D:CYS82
|
3.2
|
41.5
|
1.0
|
|
HB2
|
D:CYS102
|
3.4
|
47.0
|
1.0
|
|
HB3
|
D:TYR104
|
3.4
|
40.2
|
1.0
|
|
HD1
|
D:HIS105
|
3.5
|
42.1
|
0.0
|
|
HB3
|
D:ALA87
|
3.6
|
40.1
|
1.0
|
|
HD1
|
D:HIS84
|
3.6
|
44.1
|
0.0
|
|
H
|
D:HIS105
|
3.7
|
42.9
|
1.0
|
|
H
|
D:ARG85
|
4.0
|
42.3
|
1.0
|
|
HB2
|
D:TRP107
|
4.0
|
44.9
|
1.0
|
|
CB
|
D:HIS84
|
4.1
|
43.9
|
1.0
|
|
H
|
D:TYR104
|
4.1
|
43.5
|
1.0
|
|
HB2
|
D:HIS84
|
4.2
|
44.4
|
1.0
|
|
H
|
D:ALA87
|
4.2
|
40.1
|
1.0
|
|
H
|
D:HIS84
|
4.3
|
43.4
|
1.0
|
|
CB
|
D:TYR104
|
4.3
|
40.6
|
1.0
|
|
HH
|
D:TYR109
|
4.3
|
45.7
|
0.0
|
|
ND1
|
D:HIS105
|
4.3
|
44.0
|
1.0
|
|
ND1
|
D:HIS84
|
4.4
|
44.0
|
1.0
|
|
H
|
D:TRP107
|
4.4
|
48.5
|
1.0
|
|
HB2
|
D:TYR104
|
4.4
|
39.8
|
1.0
|
|
CB
|
D:ALA87
|
4.5
|
39.3
|
1.0
|
|
CA
|
D:CYS102
|
4.5
|
46.5
|
1.0
|
|
N
|
D:HIS105
|
4.5
|
42.3
|
1.0
|
|
CA
|
D:CYS82
|
4.6
|
42.8
|
1.0
|
|
HB2
|
D:ALA87
|
4.6
|
39.8
|
1.0
|
|
CG
|
D:HIS84
|
4.7
|
45.5
|
1.0
|
|
HD2
|
D:TYR104
|
4.7
|
37.0
|
1.0
|
|
H
|
D:GLY86
|
4.9
|
40.1
|
1.0
|
|
CB
|
D:TRP107
|
4.9
|
45.4
|
1.0
|
|
N
|
D:ARG85
|
4.9
|
42.4
|
1.0
|
|
N
|
D:TYR104
|
4.9
|
43.7
|
1.0
|
|
HB2
|
D:HIS105
|
4.9
|
44.3
|
1.0
|
|
HE1
|
D:TYR109
|
4.9
|
44.5
|
1.0
|
|
HA
|
D:CYS102
|
4.9
|
46.8
|
1.0
|
|
HA
|
D:CYS82
|
4.9
|
43.4
|
1.0
|
|
C
|
D:CYS102
|
5.0
|
46.4
|
1.0
|
|
CG
|
D:TRP107
|
5.0
|
43.5
|
1.0
|
|
N
|
D:ALA87
|
5.0
|
39.8
|
1.0
|
|
Iron binding site 2 out
of 8 in 7q06
Go back to
Iron Binding Sites List in 7q06
Iron binding site 2 out
of 8 in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
 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 Tpado in Complex with 2-Oh-Tpa within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:41.5
occ:1.00
|
FE2
|
D:FES501
|
0.0
|
41.5
|
1.0
|
|
HD1
|
D:HIS84
|
1.3
|
44.1
|
0.0
|
|
HD1
|
D:HIS105
|
1.3
|
42.1
|
0.0
|
|
ND1
|
D:HIS105
|
2.0
|
44.0
|
1.0
|
|
ND1
|
D:HIS84
|
2.1
|
44.0
|
1.0
|
|
S2
|
D:FES501
|
2.2
|
45.5
|
1.0
|
|
S1
|
D:FES501
|
2.2
|
40.4
|
1.0
|
|
FE1
|
D:FES501
|
2.6
|
42.8
|
1.0
|
|
HB3
|
D:HIS84
|
2.8
|
43.9
|
1.0
|
|
CE1
|
D:HIS105
|
2.9
|
41.8
|
1.0
|
|
HE1
|
D:HIS105
|
3.0
|
41.6
|
1.0
|
|
CG
|
D:HIS84
|
3.1
|
45.5
|
1.0
|
|
CG
|
D:HIS105
|
3.1
|
43.9
|
1.0
|
|
CE1
|
D:HIS84
|
3.1
|
44.6
|
1.0
|
|
HB2
|
D:HIS105
|
3.1
|
44.3
|
1.0
|
|
HB3
|
D:TYR104
|
3.2
|
40.2
|
1.0
|
|
H
|
D:HIS105
|
3.3
|
42.9
|
1.0
|
|
HE1
|
D:HIS84
|
3.3
|
43.8
|
1.0
|
|
CB
|
D:HIS84
|
3.4
|
43.9
|
1.0
|
|
HG
|
D:CYS82
|
3.5
|
41.1
|
0.0
|
|
CB
|
D:HIS105
|
3.6
|
43.5
|
1.0
|
|
H
|
D:ARG85
|
3.6
|
42.3
|
1.0
|
|
HB2
|
D:HIS84
|
3.7
|
44.4
|
1.0
|
|
N
|
D:HIS105
|
3.8
|
42.3
|
1.0
|
|
HG
|
D:CYS102
|
3.8
|
44.5
|
0.0
|
|
HB2
|
D:ARG85
|
4.0
|
46.5
|
1.0
|
|
NE2
|
D:HIS105
|
4.0
|
39.6
|
1.0
|
|
CB
|
D:TYR104
|
4.1
|
40.6
|
1.0
|
|
CD2
|
D:HIS105
|
4.1
|
43.7
|
1.0
|
|
CA
|
D:HIS105
|
4.2
|
45.0
|
1.0
|
|
CD2
|
D:HIS84
|
4.2
|
45.3
|
1.0
|
|
HG3
|
D:ARG85
|
4.2
|
51.6
|
1.0
|
|
NE2
|
D:HIS84
|
4.2
|
42.6
|
1.0
|
|
HD2
|
D:TYR104
|
4.3
|
37.0
|
1.0
|
|
N
|
D:ARG85
|
4.3
|
42.4
|
1.0
|
|
SG
|
D:CYS82
|
4.3
|
41.9
|
1.0
|
|
HB3
|
D:HIS105
|
4.4
|
44.3
|
1.0
|
|
CG
|
D:TYR104
|
4.5
|
37.0
|
1.0
|
|
C
|
D:TYR104
|
4.5
|
42.0
|
1.0
|
|
CD2
|
D:TYR104
|
4.5
|
35.7
|
1.0
|
|
SG
|
D:CYS102
|
4.6
|
43.8
|
1.0
|
|
HB2
|
D:TYR104
|
4.7
|
39.8
|
1.0
|
|
CA
|
D:HIS84
|
4.7
|
43.9
|
1.0
|
|
HE2
|
D:HIS105
|
4.8
|
36.8
|
0.0
|
|
CB
|
D:ARG85
|
4.8
|
46.6
|
1.0
|
|
CA
|
D:TYR104
|
4.8
|
41.5
|
1.0
|
|
CD1
|
D:TRP107
|
4.8
|
44.8
|
1.0
|
|
NE1
|
D:TRP107
|
4.9
|
44.6
|
1.0
|
|
HB3
|
D:CYS102
|
4.9
|
47.1
|
1.0
|
|
C
|
D:HIS105
|
4.9
|
48.3
|
1.0
|
|
CG
|
D:ARG85
|
5.0
|
52.4
|
1.0
|
|
H
|
D:TRP107
|
5.0
|
48.5
|
1.0
|
|
H
|
D:HIS84
|
5.0
|
43.4
|
1.0
|
|
C
|
D:HIS84
|
5.0
|
42.8
|
1.0
|
|
HD1
|
D:TRP107
|
5.0
|
44.2
|
1.0
|
|
HD3
|
D:ARG85
|
5.0
|
55.7
|
1.0
|
|
Iron binding site 3 out
of 8 in 7q06
Go back to
Iron Binding Sites List in 7q06
Iron binding site 3 out
of 8 in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
 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 Tpado in Complex with 2-Oh-Tpa within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe503
b:111.6
occ:1.00
|
HE2
|
D:HIS215
|
1.7
|
51.0
|
0.0
|
|
HE2
|
D:HIS210
|
2.1
|
53.7
|
0.0
|
|
NE2
|
D:HIS215
|
2.5
|
49.2
|
1.0
|
|
NE2
|
D:HIS210
|
2.7
|
52.5
|
1.0
|
|
OD1
|
D:ASP356
|
2.8
|
48.4
|
1.0
|
|
OD2
|
D:ASP356
|
2.9
|
53.3
|
1.0
|
|
HE1
|
D:HIS210
|
2.9
|
50.5
|
1.0
|
|
CE1
|
D:HIS210
|
3.1
|
49.9
|
1.0
|
|
CG
|
D:ASP356
|
3.2
|
47.9
|
1.0
|
|
HD2
|
D:HIS215
|
3.2
|
51.0
|
1.0
|
|
CD2
|
D:HIS215
|
3.2
|
51.5
|
1.0
|
|
HD21
|
D:ASN204
|
3.3
|
45.0
|
1.0
|
|
C3
|
D:8IB504
|
3.6
|
52.5
|
1.0
|
|
CE1
|
D:HIS215
|
3.7
|
57.5
|
1.0
|
|
HA
|
D:ALA211
|
3.7
|
55.2
|
1.0
|
|
C8
|
D:8IB504
|
3.8
|
57.4
|
1.0
|
|
HE2
|
D:PHE218
|
3.8
|
65.2
|
1.0
|
|
C2
|
D:8IB504
|
3.8
|
58.3
|
1.0
|
|
CD2
|
D:HIS210
|
3.8
|
52.0
|
1.0
|
|
H2
|
D:8IB504
|
4.0
|
57.5
|
1.0
|
|
HE1
|
D:HIS215
|
4.0
|
54.1
|
1.0
|
|
C4
|
D:8IB504
|
4.1
|
59.1
|
1.0
|
|
O4
|
D:8IB504
|
4.1
|
49.1
|
1.0
|
|
HG21
|
D:ILE352
|
4.1
|
49.8
|
1.0
|
|
ND2
|
D:ASN204
|
4.2
|
45.5
|
1.0
|
|
HG23
|
D:ILE352
|
4.2
|
49.9
|
1.0
|
|
ND1
|
D:HIS210
|
4.3
|
50.7
|
1.0
|
|
HD2
|
D:HIS210
|
4.3
|
50.6
|
1.0
|
|
O5
|
D:8IB504
|
4.3
|
45.1
|
1.0
|
|
HD23
|
D:LEU214
|
4.3
|
61.3
|
1.0
|
|
HG22
|
D:ILE352
|
4.4
|
50.0
|
1.0
|
|
H4
|
D:8IB504
|
4.4
|
65.6
|
0.0
|
|
CG2
|
D:ILE352
|
4.4
|
51.3
|
1.0
|
|
O
|
D:HOH605
|
4.5
|
45.3
|
1.0
|
|
C1
|
D:8IB504
|
4.5
|
60.3
|
1.0
|
|
CG
|
D:HIS215
|
4.5
|
50.3
|
1.0
|
|
O3
|
D:8IB504
|
4.5
|
59.2
|
1.0
|
|
HB2
|
D:ALA211
|
4.6
|
58.9
|
1.0
|
|
CB
|
D:ASP356
|
4.6
|
46.0
|
1.0
|
|
HD22
|
D:ASN204
|
4.6
|
44.8
|
1.0
|
|
CA
|
D:ALA211
|
4.7
|
56.7
|
1.0
|
|
C5
|
D:8IB504
|
4.7
|
63.5
|
1.0
|
|
CG
|
D:HIS210
|
4.7
|
46.0
|
1.0
|
|
ND1
|
D:HIS215
|
4.7
|
53.8
|
1.0
|
|
CE2
|
D:PHE218
|
4.7
|
65.7
|
1.0
|
|
HB1
|
D:ALA211
|
4.8
|
58.9
|
1.0
|
|
HB3
|
D:ASP356
|
4.8
|
45.6
|
1.0
|
|
C6
|
D:8IB504
|
4.8
|
61.8
|
1.0
|
|
HD1
|
D:HIS210
|
4.9
|
49.7
|
0.0
|
|
CB
|
D:ALA211
|
4.9
|
59.8
|
1.0
|
|
H1
|
D:8IB504
|
5.0
|
60.0
|
1.0
|
|
Iron binding site 4 out
of 8 in 7q06
Go back to
Iron Binding Sites List in 7q06
Iron binding site 4 out
of 8 in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
 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 Tpado in Complex with 2-Oh-Tpa within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe501
b:37.7
occ:1.00
|
FE1
|
E:FES501
|
0.0
|
37.7
|
1.0
|
|
HD1
|
E:HIS84
|
1.3
|
43.4
|
0.0
|
|
HD1
|
E:HIS105
|
1.3
|
36.3
|
0.0
|
|
ND1
|
E:HIS105
|
2.1
|
36.9
|
1.0
|
|
ND1
|
E:HIS84
|
2.1
|
43.2
|
1.0
|
|
S1
|
E:FES501
|
2.1
|
39.6
|
1.0
|
|
S2
|
E:FES501
|
2.2
|
36.3
|
1.0
|
|
FE2
|
E:FES501
|
2.7
|
37.7
|
1.0
|
|
HB3
|
E:HIS84
|
2.8
|
40.6
|
1.0
|
|
CE1
|
E:HIS105
|
2.9
|
37.4
|
1.0
|
|
HE1
|
E:HIS105
|
3.1
|
37.3
|
1.0
|
|
CG
|
E:HIS84
|
3.1
|
42.0
|
1.0
|
|
HB2
|
E:HIS105
|
3.1
|
37.8
|
1.0
|
|
CG
|
E:HIS105
|
3.1
|
38.5
|
1.0
|
|
HB3
|
E:TYR104
|
3.1
|
38.1
|
1.0
|
|
CE1
|
E:HIS84
|
3.1
|
42.1
|
1.0
|
|
H
|
E:HIS105
|
3.3
|
37.5
|
1.0
|
|
HE1
|
E:HIS84
|
3.3
|
42.0
|
1.0
|
|
CB
|
E:HIS84
|
3.4
|
41.0
|
1.0
|
|
HG
|
E:CYS82
|
3.5
|
38.1
|
0.0
|
|
CB
|
E:HIS105
|
3.5
|
37.1
|
1.0
|
|
H
|
E:ARG85
|
3.6
|
41.4
|
1.0
|
|
HG
|
E:CYS102
|
3.7
|
37.0
|
0.0
|
|
HB2
|
E:HIS84
|
3.7
|
40.9
|
1.0
|
|
N
|
E:HIS105
|
3.7
|
37.3
|
1.0
|
|
HB2
|
E:ARG85
|
3.9
|
43.6
|
1.0
|
|
NE2
|
E:HIS105
|
4.1
|
38.0
|
1.0
|
|
CB
|
E:TYR104
|
4.1
|
38.2
|
1.0
|
|
CA
|
E:HIS105
|
4.1
|
38.4
|
1.0
|
|
CD2
|
E:HIS105
|
4.2
|
38.2
|
1.0
|
|
CD2
|
E:HIS84
|
4.2
|
41.0
|
1.0
|
|
NE2
|
E:HIS84
|
4.2
|
40.7
|
1.0
|
|
SG
|
E:CYS82
|
4.3
|
37.7
|
1.0
|
|
HD2
|
E:TYR104
|
4.3
|
37.2
|
1.0
|
|
HG3
|
E:ARG85
|
4.4
|
46.6
|
1.0
|
|
N
|
E:ARG85
|
4.4
|
41.6
|
1.0
|
|
HB3
|
E:HIS105
|
4.4
|
37.9
|
1.0
|
|
CG
|
E:TYR104
|
4.5
|
37.0
|
1.0
|
|
C
|
E:TYR104
|
4.5
|
37.2
|
1.0
|
|
SG
|
E:CYS102
|
4.5
|
37.2
|
1.0
|
|
CD2
|
E:TYR104
|
4.6
|
36.2
|
1.0
|
|
HB2
|
E:TYR104
|
4.6
|
37.8
|
1.0
|
|
CA
|
E:HIS84
|
4.7
|
39.3
|
1.0
|
|
CB
|
E:ARG85
|
4.7
|
43.9
|
1.0
|
|
NE1
|
E:TRP107
|
4.8
|
42.3
|
1.0
|
|
C
|
E:HIS105
|
4.8
|
39.5
|
1.0
|
|
CD1
|
E:TRP107
|
4.8
|
39.7
|
1.0
|
|
CA
|
E:TYR104
|
4.8
|
38.5
|
1.0
|
|
H
|
E:TRP107
|
4.8
|
41.4
|
1.0
|
|
HB3
|
E:CYS102
|
4.9
|
39.9
|
1.0
|
|
HE2
|
E:HIS105
|
4.9
|
37.1
|
0.0
|
|
HD1
|
E:TRP107
|
5.0
|
40.4
|
1.0
|
|
HE1
|
E:TRP107
|
5.0
|
41.1
|
1.0
|
|
H
|
E:TYR104
|
5.0
|
40.2
|
1.0
|
|
HA
|
E:HIS105
|
5.0
|
38.2
|
1.0
|
|
H
|
E:HIS84
|
5.0
|
39.9
|
1.0
|
|
Iron binding site 5 out
of 8 in 7q06
Go back to
Iron Binding Sites List in 7q06
Iron binding site 5 out
of 8 in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Crystal Structure of Tpado in Complex with 2-Oh-Tpa within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe501
b:37.7
occ:1.00
|
FE2
|
E:FES501
|
0.0
|
37.7
|
1.0
|
|
HG
|
E:CYS102
|
1.2
|
37.0
|
0.0
|
|
HG
|
E:CYS82
|
1.2
|
38.1
|
0.0
|
|
S2
|
E:FES501
|
2.2
|
36.3
|
1.0
|
|
S1
|
E:FES501
|
2.2
|
39.6
|
1.0
|
|
SG
|
E:CYS102
|
2.3
|
37.2
|
1.0
|
|
SG
|
E:CYS82
|
2.3
|
37.7
|
1.0
|
|
FE1
|
E:FES501
|
2.7
|
37.7
|
1.0
|
|
HB3
|
E:CYS102
|
3.0
|
39.9
|
1.0
|
|
HB3
|
E:CYS82
|
3.0
|
37.4
|
1.0
|
|
CB
|
E:CYS102
|
3.1
|
41.0
|
1.0
|
|
CB
|
E:CYS82
|
3.1
|
37.1
|
1.0
|
|
HB3
|
E:HIS84
|
3.2
|
40.6
|
1.0
|
|
HB2
|
E:CYS82
|
3.2
|
37.4
|
1.0
|
|
HB2
|
E:CYS102
|
3.3
|
39.7
|
1.0
|
|
HB3
|
E:TYR104
|
3.4
|
38.1
|
1.0
|
|
HB3
|
E:ALA87
|
3.5
|
36.8
|
1.0
|
|
HD1
|
E:HIS105
|
3.6
|
36.3
|
0.0
|
|
HD1
|
E:HIS84
|
3.7
|
43.4
|
0.0
|
|
H
|
E:HIS105
|
3.7
|
37.5
|
1.0
|
|
HB2
|
E:TRP107
|
4.0
|
40.6
|
1.0
|
|
H
|
E:ARG85
|
4.0
|
41.4
|
1.0
|
|
H
|
E:TYR104
|
4.1
|
40.2
|
1.0
|
|
CB
|
E:HIS84
|
4.1
|
41.0
|
1.0
|
|
HB2
|
E:HIS84
|
4.3
|
40.9
|
1.0
|
|
H
|
E:ALA87
|
4.3
|
35.6
|
1.0
|
|
H
|
E:TRP107
|
4.3
|
41.4
|
1.0
|
|
H
|
E:HIS84
|
4.3
|
39.9
|
1.0
|
|
CB
|
E:TYR104
|
4.3
|
38.2
|
1.0
|
|
HB2
|
E:TYR104
|
4.3
|
37.8
|
1.0
|
|
HH
|
E:TYR109
|
4.3
|
35.8
|
0.0
|
|
CB
|
E:ALA87
|
4.4
|
36.4
|
1.0
|
|
ND1
|
E:HIS105
|
4.4
|
36.9
|
1.0
|
|
ND1
|
E:HIS84
|
4.4
|
43.2
|
1.0
|
|
CA
|
E:CYS102
|
4.5
|
39.1
|
1.0
|
|
HB2
|
E:ALA87
|
4.5
|
36.7
|
1.0
|
|
N
|
E:HIS105
|
4.5
|
37.3
|
1.0
|
|
CA
|
E:CYS82
|
4.6
|
38.2
|
1.0
|
|
H
|
E:GLY86
|
4.7
|
38.6
|
1.0
|
|
CG
|
E:HIS84
|
4.7
|
42.0
|
1.0
|
|
HD2
|
E:TYR104
|
4.7
|
37.2
|
1.0
|
|
N
|
E:TYR104
|
4.8
|
40.2
|
1.0
|
|
HE1
|
E:TYR109
|
4.9
|
37.4
|
1.0
|
|
CB
|
E:TRP107
|
4.9
|
41.5
|
1.0
|
|
HA
|
E:CYS102
|
4.9
|
39.2
|
1.0
|
|
N
|
E:ARG85
|
4.9
|
41.6
|
1.0
|
|
HB2
|
E:HIS105
|
4.9
|
37.8
|
1.0
|
|
HA
|
E:CYS82
|
4.9
|
38.1
|
1.0
|
|
HB1
|
E:ALA87
|
4.9
|
36.6
|
1.0
|
|
N
|
E:ALA87
|
5.0
|
33.9
|
1.0
|
|
C
|
E:CYS102
|
5.0
|
40.8
|
1.0
|
|
CG
|
E:TRP107
|
5.0
|
40.7
|
1.0
|
|
Iron binding site 6 out
of 8 in 7q06
Go back to
Iron Binding Sites List in 7q06
Iron binding site 6 out
of 8 in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Crystal Structure of Tpado in Complex with 2-Oh-Tpa within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe501
b:34.1
occ:1.00
|
FE1
|
F:FES501
|
0.0
|
34.1
|
1.0
|
|
HG
|
F:CYS82
|
1.2
|
34.9
|
0.0
|
|
HG
|
F:CYS102
|
1.3
|
35.0
|
0.0
|
|
S2
|
F:FES501
|
2.1
|
34.7
|
1.0
|
|
S1
|
F:FES501
|
2.3
|
34.6
|
1.0
|
|
SG
|
F:CYS102
|
2.3
|
34.5
|
1.0
|
|
SG
|
F:CYS82
|
2.3
|
33.9
|
1.0
|
|
FE2
|
F:FES501
|
2.7
|
32.5
|
1.0
|
|
HB3
|
F:CYS102
|
2.9
|
36.9
|
1.0
|
|
HB3
|
F:CYS82
|
3.0
|
31.4
|
1.0
|
|
CB
|
F:CYS102
|
3.1
|
38.1
|
1.0
|
|
CB
|
F:CYS82
|
3.1
|
30.4
|
1.0
|
|
HB3
|
F:HIS84
|
3.2
|
35.9
|
1.0
|
|
HB2
|
F:CYS82
|
3.2
|
31.4
|
1.0
|
|
HB2
|
F:CYS102
|
3.3
|
36.7
|
1.0
|
|
HB3
|
F:TYR104
|
3.4
|
33.1
|
1.0
|
|
HB3
|
F:ALA87
|
3.5
|
32.2
|
1.0
|
|
HD1
|
F:HIS105
|
3.6
|
32.7
|
0.0
|
|
H
|
F:HIS105
|
3.6
|
34.6
|
1.0
|
|
HD1
|
F:HIS84
|
3.6
|
35.0
|
0.0
|
|
H
|
F:ARG85
|
3.9
|
35.3
|
1.0
|
|
HB2
|
F:TRP107
|
4.0
|
33.7
|
1.0
|
|
CB
|
F:HIS84
|
4.1
|
36.2
|
1.0
|
|
H
|
F:TYR104
|
4.1
|
33.1
|
1.0
|
|
H
|
F:ALA87
|
4.2
|
32.9
|
1.0
|
|
HB2
|
F:HIS84
|
4.3
|
36.2
|
1.0
|
|
CB
|
F:TYR104
|
4.3
|
33.6
|
1.0
|
|
H
|
F:HIS84
|
4.3
|
36.0
|
1.0
|
|
HB2
|
F:TYR104
|
4.3
|
32.9
|
1.0
|
|
H
|
F:TRP107
|
4.3
|
34.4
|
1.0
|
|
HH
|
F:TYR109
|
4.4
|
33.0
|
0.0
|
|
ND1
|
F:HIS84
|
4.4
|
35.0
|
1.0
|
|
CB
|
F:ALA87
|
4.4
|
31.7
|
1.0
|
|
CA
|
F:CYS102
|
4.5
|
35.6
|
1.0
|
|
ND1
|
F:HIS105
|
4.5
|
32.6
|
1.0
|
|
N
|
F:HIS105
|
4.5
|
34.3
|
1.0
|
|
CA
|
F:CYS82
|
4.6
|
32.2
|
1.0
|
|
HB2
|
F:ALA87
|
4.6
|
32.0
|
1.0
|
|
H
|
F:GLY86
|
4.7
|
33.1
|
1.0
|
|
CG
|
F:HIS84
|
4.7
|
35.1
|
1.0
|
|
HD2
|
F:TYR104
|
4.8
|
32.0
|
1.0
|
|
N
|
F:TYR104
|
4.8
|
32.5
|
1.0
|
|
C
|
F:CYS102
|
4.8
|
35.4
|
1.0
|
|
N
|
F:ARG85
|
4.8
|
35.3
|
1.0
|
|
CB
|
F:TRP107
|
4.9
|
34.2
|
1.0
|
|
HA
|
F:CYS102
|
4.9
|
35.6
|
1.0
|
|
N
|
F:ALA87
|
4.9
|
32.2
|
1.0
|
|
HB2
|
F:HIS105
|
4.9
|
34.3
|
1.0
|
|
HA
|
F:CYS82
|
4.9
|
31.9
|
1.0
|
|
HE1
|
F:TYR109
|
4.9
|
35.8
|
1.0
|
|
HB1
|
F:ALA87
|
5.0
|
31.9
|
1.0
|
|
CA
|
F:TYR104
|
5.0
|
33.0
|
1.0
|
|
Iron binding site 7 out
of 8 in 7q06
Go back to
Iron Binding Sites List in 7q06
Iron binding site 7 out
of 8 in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of Crystal Structure of Tpado in Complex with 2-Oh-Tpa within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe501
b:32.5
occ:1.00
|
FE2
|
F:FES501
|
0.0
|
32.5
|
1.0
|
|
HD1
|
F:HIS84
|
1.2
|
35.0
|
0.0
|
|
HD1
|
F:HIS105
|
1.3
|
32.7
|
0.0
|
|
ND1
|
F:HIS84
|
2.1
|
35.0
|
1.0
|
|
ND1
|
F:HIS105
|
2.1
|
32.6
|
1.0
|
|
S2
|
F:FES501
|
2.2
|
34.7
|
1.0
|
|
S1
|
F:FES501
|
2.2
|
34.6
|
1.0
|
|
FE1
|
F:FES501
|
2.7
|
34.1
|
1.0
|
|
HB3
|
F:HIS84
|
2.8
|
35.9
|
1.0
|
|
CE1
|
F:HIS105
|
2.9
|
33.0
|
1.0
|
|
HE1
|
F:HIS105
|
3.0
|
31.7
|
1.0
|
|
CG
|
F:HIS84
|
3.1
|
35.1
|
1.0
|
|
CE1
|
F:HIS84
|
3.1
|
38.1
|
1.0
|
|
HB3
|
F:TYR104
|
3.1
|
33.1
|
1.0
|
|
HB2
|
F:HIS105
|
3.1
|
34.3
|
1.0
|
|
CG
|
F:HIS105
|
3.2
|
33.3
|
1.0
|
|
H
|
F:HIS105
|
3.2
|
34.6
|
1.0
|
|
HE1
|
F:HIS84
|
3.3
|
36.9
|
1.0
|
|
CB
|
F:HIS84
|
3.4
|
36.2
|
1.0
|
|
HG
|
F:CYS82
|
3.5
|
34.9
|
0.0
|
|
H
|
F:ARG85
|
3.5
|
35.3
|
1.0
|
|
CB
|
F:HIS105
|
3.6
|
34.2
|
1.0
|
|
N
|
F:HIS105
|
3.7
|
34.3
|
1.0
|
|
HB2
|
F:HIS84
|
3.8
|
36.2
|
1.0
|
|
HG
|
F:CYS102
|
3.8
|
35.0
|
0.0
|
|
HB2
|
F:ARG85
|
3.8
|
35.1
|
1.0
|
|
CB
|
F:TYR104
|
4.1
|
33.6
|
1.0
|
|
NE2
|
F:HIS105
|
4.1
|
28.5
|
1.0
|
|
CA
|
F:HIS105
|
4.2
|
34.8
|
1.0
|
|
CD2
|
F:HIS105
|
4.2
|
33.6
|
1.0
|
|
NE2
|
F:HIS84
|
4.2
|
37.0
|
1.0
|
|
CD2
|
F:HIS84
|
4.2
|
36.6
|
1.0
|
|
N
|
F:ARG85
|
4.3
|
35.3
|
1.0
|
|
HD2
|
F:TYR104
|
4.3
|
32.0
|
1.0
|
|
SG
|
F:CYS82
|
4.3
|
33.9
|
1.0
|
|
CG
|
F:TYR104
|
4.4
|
31.6
|
1.0
|
|
HG3
|
F:ARG85
|
4.5
|
37.2
|
1.0
|
|
HB3
|
F:HIS105
|
4.5
|
34.4
|
1.0
|
|
C
|
F:TYR104
|
4.5
|
35.0
|
1.0
|
|
CD2
|
F:TYR104
|
4.5
|
31.6
|
1.0
|
|
SG
|
F:CYS102
|
4.6
|
34.5
|
1.0
|
|
HB2
|
F:TYR104
|
4.6
|
32.9
|
1.0
|
|
HD3
|
F:ARG85
|
4.7
|
40.0
|
1.0
|
|
CB
|
F:ARG85
|
4.7
|
35.0
|
1.0
|
|
CA
|
F:HIS84
|
4.7
|
37.1
|
1.0
|
|
CA
|
F:TYR104
|
4.8
|
33.0
|
1.0
|
|
HE2
|
F:HIS105
|
4.9
|
28.0
|
0.0
|
|
C
|
F:HIS105
|
4.9
|
35.2
|
1.0
|
|
CD1
|
F:TRP107
|
4.9
|
33.0
|
1.0
|
|
NE1
|
F:TRP107
|
4.9
|
32.5
|
1.0
|
|
HB3
|
F:CYS102
|
4.9
|
36.9
|
1.0
|
|
CG
|
F:ARG85
|
5.0
|
36.3
|
1.0
|
|
C
|
F:HIS84
|
5.0
|
36.1
|
1.0
|
|
Iron binding site 8 out
of 8 in 7q06
Go back to
Iron Binding Sites List in 7q06
Iron binding site 8 out
of 8 in the Crystal Structure of Tpado in Complex with 2-Oh-Tpa
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of Crystal Structure of Tpado in Complex with 2-Oh-Tpa within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe503
b:113.8
occ:1.00
|
HE2
|
F:HIS215
|
1.6
|
69.7
|
0.0
|
|
HE2
|
F:HIS210
|
2.2
|
67.0
|
0.0
|
|
NE2
|
F:HIS215
|
2.5
|
67.2
|
1.0
|
|
OD1
|
F:ASP356
|
2.8
|
50.3
|
1.0
|
|
OD2
|
F:ASP356
|
2.8
|
56.3
|
1.0
|
|
NE2
|
F:HIS210
|
2.8
|
62.1
|
1.0
|
|
HE1
|
F:HIS210
|
3.1
|
57.7
|
1.0
|
|
CG
|
F:ASP356
|
3.1
|
45.0
|
1.0
|
|
HD2
|
F:HIS215
|
3.2
|
64.7
|
1.0
|
|
CD2
|
F:HIS215
|
3.2
|
61.6
|
1.0
|
|
CE1
|
F:HIS210
|
3.2
|
53.9
|
1.0
|
|
HD21
|
F:ASN204
|
3.3
|
42.3
|
1.0
|
|
C3
|
F:8IB504
|
3.5
|
62.4
|
1.0
|
|
C8
|
F:8IB504
|
3.6
|
59.0
|
1.0
|
|
CE1
|
F:HIS215
|
3.6
|
62.5
|
1.0
|
|
C2
|
F:8IB504
|
3.7
|
57.6
|
1.0
|
|
O4
|
F:8IB504
|
3.7
|
53.2
|
1.0
|
|
H2
|
F:8IB504
|
3.8
|
59.6
|
1.0
|
|
HE1
|
F:HIS215
|
3.9
|
65.0
|
1.0
|
|
CD2
|
F:HIS210
|
4.0
|
53.4
|
1.0
|
|
HG21
|
F:ILE352
|
4.0
|
65.0
|
1.0
|
|
HA
|
F:ALA211
|
4.0
|
61.1
|
1.0
|
|
C4
|
F:8IB504
|
4.1
|
64.4
|
1.0
|
|
HG23
|
F:ILE352
|
4.1
|
65.2
|
1.0
|
|
ND2
|
F:ASN204
|
4.1
|
42.1
|
1.0
|
|
O5
|
F:8IB504
|
4.2
|
55.3
|
1.0
|
|
HD2
|
F:HIS210
|
4.4
|
55.7
|
1.0
|
|
CG2
|
F:ILE352
|
4.4
|
67.9
|
1.0
|
|
HG22
|
F:ILE352
|
4.4
|
65.2
|
1.0
|
|
C1
|
F:8IB504
|
4.4
|
61.1
|
1.0
|
|
HD23
|
F:LEU214
|
4.4
|
68.3
|
1.0
|
|
HD22
|
F:ASN204
|
4.5
|
42.1
|
1.0
|
|
CG
|
F:HIS215
|
4.5
|
68.6
|
1.0
|
|
ND1
|
F:HIS210
|
4.5
|
64.3
|
1.0
|
|
H4
|
F:8IB504
|
4.5
|
70.1
|
0.0
|
|
CB
|
F:ASP356
|
4.6
|
45.6
|
1.0
|
|
O3
|
F:8IB504
|
4.6
|
65.2
|
1.0
|
|
HA
|
F:SER353
|
4.6
|
54.7
|
1.0
|
|
ND1
|
F:HIS215
|
4.6
|
69.9
|
1.0
|
|
C5
|
F:8IB504
|
4.7
|
60.8
|
1.0
|
|
HB3
|
F:ASP356
|
4.8
|
45.1
|
1.0
|
|
CG
|
F:HIS210
|
4.8
|
54.5
|
1.0
|
|
H1
|
F:8IB504
|
4.9
|
60.2
|
1.0
|
|
C6
|
F:8IB504
|
4.9
|
61.0
|
1.0
|
|
HB2
|
F:ALA211
|
4.9
|
63.6
|
1.0
|
|
CA
|
F:ALA211
|
4.9
|
61.8
|
1.0
|
|
Reference:
W.M.Kincannon,
M.Zahn,
R.Clare,
J.Lusty Beech,
A.Romberg,
J.Larson,
B.Bothner,
G.T.Beckham,
J.E.Mcgeehan,
J.L.Dubois.
Biochemical and Structural Characterization of An Aromatic Ring-Hydroxylating Dioxygenase For Terephthalic Acid Catabolism. Proc.Natl.Acad.Sci.Usa V. 119 26119 2022.
ISSN: ESSN 1091-6490
PubMed: 35312352
DOI: 10.1073/PNAS.2121426119
Page generated: Thu Aug 8 17:49:30 2024
|
