Iron in PDB 8fum: AIBH1H2 Metalated with Fe in the Presence of Tris
Protein crystallography data
The structure of AIBH1H2 Metalated with Fe in the Presence of Tris, PDB code: 8fum
was solved by
M.M.Powell,
J.Rittle,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
45.58 /
1.48
|
|
Space group
|
I 1 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
82.59,
232.64,
147.636,
90,
92.77,
90
|
|
R / Rfree (%)
|
15.9 /
18.4
|
Other elements in 8fum:
The structure of AIBH1H2 Metalated with Fe in the Presence of Tris also contains other interesting chemical elements:
Iron Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Iron atom in the AIBH1H2 Metalated with Fe in the Presence of Tris
(pdb code 8fum). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 12 binding sites of Iron where determined in the
AIBH1H2 Metalated with Fe in the Presence of Tris, PDB code: 8fum:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Iron binding site 1 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 1 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe403
b:9.9
occ:1.00
|
OD1
|
A:ASP340
|
2.0
|
10.2
|
1.0
|
|
OD2
|
A:ASP36
|
2.1
|
9.1
|
1.0
|
|
OE2
|
A:GLU267
|
2.1
|
8.8
|
1.0
|
|
NE2
|
A:HIS38
|
2.1
|
9.8
|
1.0
|
|
NE2
|
A:HIS213
|
2.2
|
7.9
|
1.0
|
|
HB2
|
A:GLU267
|
2.6
|
9.9
|
1.0
|
|
CG
|
A:ASP36
|
2.9
|
10.6
|
1.0
|
|
CE1
|
A:HIS38
|
3.0
|
12.2
|
1.0
|
|
CD
|
A:GLU267
|
3.1
|
8.2
|
1.0
|
|
HE1
|
A:HIS38
|
3.1
|
14.7
|
1.0
|
|
OD1
|
A:ASP36
|
3.1
|
10.9
|
1.0
|
|
CE1
|
A:HIS213
|
3.1
|
7.9
|
1.0
|
|
CG
|
A:ASP340
|
3.1
|
12.2
|
1.0
|
|
HE1
|
A:HIS213
|
3.2
|
9.4
|
1.0
|
|
CD2
|
A:HIS38
|
3.2
|
8.5
|
1.0
|
|
CB
|
A:GLU267
|
3.3
|
8.2
|
1.0
|
|
CD2
|
A:HIS213
|
3.3
|
9.2
|
1.0
|
|
HB3
|
A:GLU267
|
3.4
|
9.9
|
1.0
|
|
HD2
|
A:HIS38
|
3.5
|
10.2
|
1.0
|
|
CG
|
A:GLU267
|
3.5
|
8.8
|
1.0
|
|
HG3
|
A:GLU267
|
3.5
|
10.5
|
1.0
|
|
HD2
|
A:HIS213
|
3.5
|
11.0
|
1.0
|
|
OD2
|
A:ASP340
|
3.7
|
10.2
|
1.0
|
|
HE1
|
A:HIS343
|
3.7
|
12.1
|
1.0
|
|
HD1
|
A:HIS343
|
3.8
|
11.8
|
1.0
|
|
HA
|
A:ASP340
|
3.9
|
10.0
|
1.0
|
|
ND1
|
A:HIS38
|
4.2
|
12.1
|
1.0
|
|
OE1
|
A:GLU267
|
4.2
|
8.8
|
1.0
|
|
O
|
A:HOH546
|
4.2
|
10.6
|
1.0
|
|
CE1
|
A:HIS343
|
4.2
|
10.1
|
1.0
|
|
ND1
|
A:HIS343
|
4.2
|
9.9
|
1.0
|
|
CB
|
A:ASP340
|
4.3
|
8.7
|
1.0
|
|
ND1
|
A:HIS213
|
4.3
|
7.8
|
1.0
|
|
CG
|
A:HIS38
|
4.3
|
9.1
|
1.0
|
|
HB2
|
A:ASP340
|
4.3
|
10.4
|
1.0
|
|
CB
|
A:ASP36
|
4.4
|
9.4
|
1.0
|
|
HD11
|
A:LEU117
|
4.4
|
13.3
|
1.0
|
|
CG
|
A:HIS213
|
4.4
|
7.7
|
1.0
|
|
HG2
|
A:GLU267
|
4.4
|
10.5
|
1.0
|
|
HB3
|
A:ASP36
|
4.5
|
11.3
|
1.0
|
|
HB3
|
A:SER266
|
4.6
|
14.0
|
1.0
|
|
CA
|
A:ASP340
|
4.6
|
8.4
|
1.0
|
|
CA
|
A:GLU267
|
4.7
|
9.6
|
1.0
|
|
HD22
|
A:ASN115
|
4.8
|
14.7
|
1.0
|
|
HG22
|
A:ILE214
|
4.8
|
13.3
|
1.0
|
|
HE2
|
A:HIS72
|
4.8
|
11.8
|
1.0
|
|
HB2
|
A:ASP36
|
4.8
|
11.3
|
1.0
|
|
HD1
|
A:HIS38
|
4.9
|
14.5
|
1.0
|
|
HE1
|
A:HIS72
|
4.9
|
12.7
|
1.0
|
|
HA
|
A:GLU267
|
5.0
|
11.5
|
1.0
|
|
N
|
A:GLU267
|
5.0
|
10.3
|
1.0
|
|
Iron binding site 2 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 2 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe503
b:13.0
occ:1.00
|
O
|
B:HOH684
|
2.1
|
13.1
|
1.0
|
|
OD2
|
B:ASP337
|
2.1
|
10.7
|
1.0
|
|
OE2
|
B:GLU265
|
2.1
|
12.9
|
1.0
|
|
O1
|
B:TRS502
|
2.2
|
12.9
|
1.0
|
|
N
|
B:TRS502
|
2.2
|
13.5
|
1.0
|
|
ND1
|
B:HIS340
|
2.2
|
11.1
|
1.0
|
|
CG
|
B:ASP337
|
3.0
|
11.0
|
1.0
|
|
CD
|
B:GLU265
|
3.0
|
12.1
|
1.0
|
|
CE1
|
B:HIS340
|
3.1
|
15.3
|
1.0
|
|
C
|
B:TRS502
|
3.1
|
12.0
|
1.0
|
|
OD1
|
B:ASP337
|
3.2
|
11.2
|
1.0
|
|
C1
|
B:TRS502
|
3.2
|
15.1
|
1.0
|
|
OE1
|
B:GLU265
|
3.2
|
11.9
|
1.0
|
|
HE1
|
B:HIS340
|
3.2
|
18.3
|
1.0
|
|
CG
|
B:HIS340
|
3.3
|
10.8
|
1.0
|
|
FE
|
B:FE504
|
3.3
|
11.1
|
1.0
|
|
HB2
|
B:HIS340
|
3.5
|
17.5
|
1.0
|
|
HB3
|
B:HIS340
|
3.6
|
17.5
|
1.0
|
|
CB
|
B:HIS340
|
3.7
|
14.6
|
1.0
|
|
C2
|
B:TRS502
|
3.7
|
16.9
|
1.0
|
|
HE22
|
B:GLN309
|
4.1
|
15.0
|
1.0
|
|
HE1
|
B:HIS211
|
4.2
|
13.8
|
1.0
|
|
HD2
|
B:HIS27
|
4.2
|
17.9
|
1.0
|
|
O
|
B:HOH692
|
4.2
|
11.4
|
1.0
|
|
O2
|
B:TRS502
|
4.3
|
19.3
|
1.0
|
|
NE2
|
B:HIS340
|
4.3
|
17.3
|
1.0
|
|
OD1
|
B:ASP342
|
4.3
|
14.3
|
1.0
|
|
CB
|
B:ASP337
|
4.4
|
11.6
|
1.0
|
|
CD2
|
B:HIS340
|
4.4
|
12.7
|
1.0
|
|
CG
|
B:GLU265
|
4.4
|
13.6
|
1.0
|
|
NE2
|
B:HIS27
|
4.4
|
13.2
|
1.0
|
|
C3
|
B:TRS502
|
4.4
|
15.5
|
1.0
|
|
HB3
|
B:ASP337
|
4.6
|
13.9
|
1.0
|
|
HD13
|
B:LEU212
|
4.6
|
11.2
|
1.0
|
|
HG2
|
B:GLU265
|
4.6
|
16.3
|
1.0
|
|
CD2
|
B:HIS27
|
4.6
|
14.9
|
1.0
|
|
OE1
|
B:GLN309
|
4.7
|
12.1
|
1.0
|
|
HB2
|
B:ASP337
|
4.7
|
13.9
|
1.0
|
|
NE2
|
B:HIS211
|
4.8
|
10.7
|
1.0
|
|
CE1
|
B:HIS211
|
4.8
|
11.5
|
1.0
|
|
NE2
|
B:GLN309
|
4.8
|
12.5
|
1.0
|
|
HG3
|
B:GLU265
|
4.8
|
16.3
|
1.0
|
|
Iron binding site 3 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 3 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe504
b:11.1
occ:1.00
|
O
|
B:HOH684
|
1.9
|
13.1
|
1.0
|
|
OE1
|
B:GLU265
|
2.0
|
11.9
|
1.0
|
|
OD1
|
B:ASP337
|
2.0
|
11.2
|
1.0
|
|
NE2
|
B:HIS27
|
2.1
|
13.2
|
1.0
|
|
OD2
|
B:ASP25
|
2.1
|
12.0
|
1.0
|
|
NE2
|
B:HIS211
|
2.2
|
10.7
|
1.0
|
|
CE1
|
B:HIS27
|
3.0
|
17.9
|
1.0
|
|
CE1
|
B:HIS211
|
3.1
|
11.5
|
1.0
|
|
CG
|
B:ASP337
|
3.1
|
11.0
|
1.0
|
|
CG
|
B:ASP25
|
3.1
|
12.1
|
1.0
|
|
CD
|
B:GLU265
|
3.1
|
12.1
|
1.0
|
|
HE1
|
B:HIS27
|
3.1
|
21.5
|
1.0
|
|
CD2
|
B:HIS27
|
3.2
|
14.9
|
1.0
|
|
HE1
|
B:HIS211
|
3.2
|
13.8
|
1.0
|
|
CD2
|
B:HIS211
|
3.2
|
9.1
|
1.0
|
|
FE
|
B:FE503
|
3.3
|
13.0
|
1.0
|
|
HD2
|
B:HIS27
|
3.4
|
17.9
|
1.0
|
|
HD2
|
B:HIS211
|
3.5
|
10.9
|
1.0
|
|
OD1
|
B:ASP25
|
3.5
|
13.6
|
1.0
|
|
OD2
|
B:ASP337
|
3.6
|
10.7
|
1.0
|
|
OE2
|
B:GLU265
|
3.6
|
12.9
|
1.0
|
|
HB2
|
B:GLU265
|
3.8
|
13.7
|
1.0
|
|
O
|
B:HOH679
|
3.8
|
13.3
|
1.0
|
|
HD11
|
B:LEU108
|
3.9
|
27.1
|
1.0
|
|
HA
|
B:ASP337
|
4.0
|
12.9
|
1.0
|
|
HE1
|
B:HIS340
|
4.1
|
18.3
|
1.0
|
|
ND1
|
B:HIS27
|
4.2
|
12.4
|
1.0
|
|
ND1
|
B:HIS211
|
4.2
|
10.5
|
1.0
|
|
CB
|
B:ASP337
|
4.3
|
11.6
|
1.0
|
|
CG
|
B:HIS27
|
4.3
|
11.5
|
1.0
|
|
ND1
|
B:HIS340
|
4.3
|
11.1
|
1.0
|
|
CG
|
B:HIS211
|
4.3
|
10.0
|
1.0
|
|
HG12
|
B:VAL264
|
4.3
|
11.8
|
1.0
|
|
CG
|
B:GLU265
|
4.3
|
13.6
|
1.0
|
|
CE1
|
B:HIS340
|
4.4
|
15.3
|
1.0
|
|
HB2
|
B:ASP337
|
4.4
|
13.9
|
1.0
|
|
HB3
|
B:ASP25
|
4.4
|
12.2
|
1.0
|
|
CB
|
B:ASP25
|
4.4
|
10.2
|
1.0
|
|
CB
|
B:GLU265
|
4.4
|
11.4
|
1.0
|
|
HB3
|
B:GLU265
|
4.6
|
13.7
|
1.0
|
|
CA
|
B:ASP337
|
4.6
|
10.8
|
1.0
|
|
CD1
|
B:LEU108
|
4.8
|
22.6
|
1.0
|
|
OE1
|
B:GLN309
|
4.8
|
12.1
|
1.0
|
|
HG3
|
B:GLU265
|
4.8
|
16.3
|
1.0
|
|
HD12
|
B:LEU108
|
4.8
|
27.1
|
1.0
|
|
N
|
B:TRS502
|
4.8
|
13.5
|
1.0
|
|
HB2
|
B:ASP25
|
4.9
|
12.2
|
1.0
|
|
HD1
|
B:HIS27
|
4.9
|
14.9
|
1.0
|
|
HD1
|
B:HIS211
|
5.0
|
12.6
|
1.0
|
|
Iron binding site 4 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 4 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe402
b:11.0
occ:1.00
|
OE2
|
C:GLU267
|
2.0
|
12.8
|
1.0
|
|
OD1
|
C:ASP340
|
2.1
|
11.9
|
1.0
|
|
OD2
|
C:ASP36
|
2.1
|
12.3
|
1.0
|
|
NE2
|
C:HIS38
|
2.1
|
9.8
|
1.0
|
|
NE2
|
C:HIS213
|
2.2
|
11.3
|
1.0
|
|
HB2
|
C:GLU267
|
2.6
|
12.8
|
1.0
|
|
CG
|
C:ASP36
|
2.9
|
13.1
|
1.0
|
|
CE1
|
C:HIS38
|
3.0
|
12.0
|
1.0
|
|
CD
|
C:GLU267
|
3.1
|
11.2
|
1.0
|
|
CE1
|
C:HIS213
|
3.1
|
10.1
|
1.0
|
|
HE1
|
C:HIS38
|
3.1
|
14.4
|
1.0
|
|
OD1
|
C:ASP36
|
3.1
|
12.4
|
1.0
|
|
CG
|
C:ASP340
|
3.1
|
11.1
|
1.0
|
|
HE1
|
C:HIS213
|
3.2
|
12.2
|
1.0
|
|
CD2
|
C:HIS38
|
3.2
|
12.3
|
1.0
|
|
CB
|
C:GLU267
|
3.3
|
10.7
|
1.0
|
|
CD2
|
C:HIS213
|
3.3
|
11.2
|
1.0
|
|
HB3
|
C:GLU267
|
3.4
|
12.8
|
1.0
|
|
HD2
|
C:HIS38
|
3.4
|
14.8
|
1.0
|
|
CG
|
C:GLU267
|
3.5
|
8.8
|
1.0
|
|
HG3
|
C:GLU267
|
3.5
|
10.5
|
1.0
|
|
HD2
|
C:HIS213
|
3.5
|
13.4
|
1.0
|
|
OD2
|
C:ASP340
|
3.7
|
11.6
|
1.0
|
|
HE1
|
C:HIS343
|
3.7
|
15.5
|
1.0
|
|
HD1
|
C:HIS343
|
3.7
|
11.1
|
1.0
|
|
HA
|
C:ASP340
|
3.9
|
12.9
|
1.0
|
|
ND1
|
C:HIS38
|
4.2
|
15.1
|
1.0
|
|
OE1
|
C:GLU267
|
4.2
|
10.4
|
1.0
|
|
CE1
|
C:HIS343
|
4.2
|
12.9
|
1.0
|
|
O
|
C:HOH561
|
4.2
|
13.1
|
1.0
|
|
ND1
|
C:HIS343
|
4.2
|
9.2
|
1.0
|
|
ND1
|
C:HIS213
|
4.2
|
9.8
|
1.0
|
|
CG
|
C:HIS38
|
4.3
|
13.1
|
1.0
|
|
CB
|
C:ASP340
|
4.3
|
11.3
|
1.0
|
|
CB
|
C:ASP36
|
4.3
|
13.6
|
1.0
|
|
HD11
|
C:LEU117
|
4.4
|
14.4
|
1.0
|
|
CG
|
C:HIS213
|
4.4
|
8.9
|
1.0
|
|
HG2
|
C:GLU267
|
4.4
|
10.5
|
1.0
|
|
HB3
|
C:ASP36
|
4.4
|
16.4
|
1.0
|
|
HB2
|
C:ASP340
|
4.5
|
13.6
|
1.0
|
|
HB3
|
C:SER266
|
4.6
|
12.2
|
1.0
|
|
CA
|
C:ASP340
|
4.6
|
10.7
|
1.0
|
|
CA
|
C:GLU267
|
4.6
|
8.7
|
1.0
|
|
HG22
|
C:ILE214
|
4.7
|
13.5
|
1.0
|
|
HD22
|
C:ASN115
|
4.8
|
13.5
|
1.0
|
|
HE2
|
C:HIS72
|
4.8
|
12.0
|
1.0
|
|
HB2
|
C:ASP36
|
4.8
|
16.4
|
1.0
|
|
HD1
|
C:HIS38
|
4.9
|
18.1
|
1.0
|
|
HA
|
C:GLU267
|
5.0
|
10.4
|
1.0
|
|
N
|
C:GLU267
|
5.0
|
11.1
|
1.0
|
|
HD1
|
C:HIS213
|
5.0
|
11.7
|
1.0
|
|
HE1
|
C:HIS72
|
5.0
|
12.7
|
1.0
|
|
Iron binding site 5 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 5 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe503
b:12.8
occ:1.00
|
O
|
D:HOH726
|
1.9
|
14.7
|
1.0
|
|
OD2
|
D:ASP337
|
2.1
|
11.3
|
1.0
|
|
O1
|
D:TRS502
|
2.1
|
12.0
|
1.0
|
|
OE2
|
D:GLU265
|
2.2
|
11.8
|
1.0
|
|
N
|
D:TRS502
|
2.2
|
13.2
|
1.0
|
|
ND1
|
D:HIS340
|
2.3
|
10.6
|
1.0
|
|
CG
|
D:ASP337
|
2.9
|
11.5
|
1.0
|
|
CD
|
D:GLU265
|
3.0
|
13.2
|
1.0
|
|
C
|
D:TRS502
|
3.1
|
14.6
|
1.0
|
|
OD1
|
D:ASP337
|
3.1
|
12.9
|
1.0
|
|
C1
|
D:TRS502
|
3.1
|
16.2
|
1.0
|
|
CE1
|
D:HIS340
|
3.1
|
13.3
|
1.0
|
|
OE1
|
D:GLU265
|
3.2
|
10.9
|
1.0
|
|
HE1
|
D:HIS340
|
3.2
|
15.9
|
1.0
|
|
CG
|
D:HIS340
|
3.3
|
12.2
|
1.0
|
|
FE
|
D:FE504
|
3.4
|
11.5
|
1.0
|
|
HB2
|
D:HIS340
|
3.5
|
16.8
|
1.0
|
|
HB3
|
D:HIS340
|
3.6
|
16.8
|
1.0
|
|
CB
|
D:HIS340
|
3.7
|
14.0
|
1.0
|
|
C2
|
D:TRS502
|
3.7
|
16.2
|
1.0
|
|
HE22
|
D:GLN309
|
4.1
|
15.1
|
1.0
|
|
HE1
|
D:HIS211
|
4.2
|
13.1
|
1.0
|
|
HD2
|
D:HIS27
|
4.2
|
15.7
|
1.0
|
|
O2
|
D:TRS502
|
4.2
|
22.4
|
1.0
|
|
O
|
D:HOH666
|
4.2
|
13.0
|
1.0
|
|
OD1
|
D:ASP342
|
4.3
|
13.0
|
1.0
|
|
NE2
|
D:HIS340
|
4.3
|
15.7
|
1.0
|
|
CB
|
D:ASP337
|
4.4
|
11.1
|
1.0
|
|
CD2
|
D:HIS340
|
4.4
|
15.0
|
1.0
|
|
CG
|
D:GLU265
|
4.4
|
9.3
|
1.0
|
|
C3
|
D:TRS502
|
4.4
|
16.2
|
1.0
|
|
NE2
|
D:HIS27
|
4.5
|
11.3
|
1.0
|
|
HD13
|
D:LEU212
|
4.5
|
14.8
|
1.0
|
|
HB3
|
D:ASP337
|
4.6
|
13.4
|
1.0
|
|
CD2
|
D:HIS27
|
4.6
|
13.1
|
1.0
|
|
HG2
|
D:GLU265
|
4.6
|
11.2
|
1.0
|
|
OE1
|
D:GLN309
|
4.7
|
11.9
|
1.0
|
|
HB2
|
D:ASP337
|
4.7
|
13.4
|
1.0
|
|
NE2
|
D:HIS211
|
4.8
|
10.3
|
1.0
|
|
CE1
|
D:HIS211
|
4.8
|
10.9
|
1.0
|
|
NE2
|
D:GLN309
|
4.8
|
12.6
|
1.0
|
|
HG3
|
D:GLU265
|
4.8
|
11.2
|
1.0
|
|
Iron binding site 6 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 6 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe504
b:11.5
occ:1.00
|
OD1
|
D:ASP337
|
2.1
|
12.9
|
1.0
|
|
OE1
|
D:GLU265
|
2.1
|
10.9
|
1.0
|
|
NE2
|
D:HIS27
|
2.1
|
11.3
|
1.0
|
|
O
|
D:HOH726
|
2.1
|
14.7
|
1.0
|
|
OD2
|
D:ASP25
|
2.1
|
12.8
|
1.0
|
|
NE2
|
D:HIS211
|
2.1
|
10.3
|
1.0
|
|
CE1
|
D:HIS211
|
3.0
|
10.9
|
1.0
|
|
CE1
|
D:HIS27
|
3.0
|
13.3
|
1.0
|
|
CG
|
D:ASP337
|
3.1
|
11.5
|
1.0
|
|
CD2
|
D:HIS27
|
3.1
|
13.1
|
1.0
|
|
HE1
|
D:HIS211
|
3.1
|
13.1
|
1.0
|
|
CG
|
D:ASP25
|
3.1
|
12.9
|
1.0
|
|
CD
|
D:GLU265
|
3.2
|
13.2
|
1.0
|
|
HE1
|
D:HIS27
|
3.2
|
15.9
|
1.0
|
|
CD2
|
D:HIS211
|
3.2
|
6.8
|
1.0
|
|
HD2
|
D:HIS27
|
3.3
|
15.7
|
1.0
|
|
FE
|
D:FE503
|
3.4
|
12.8
|
1.0
|
|
HD2
|
D:HIS211
|
3.4
|
8.2
|
1.0
|
|
OD1
|
D:ASP25
|
3.6
|
13.0
|
1.0
|
|
OD2
|
D:ASP337
|
3.6
|
11.3
|
1.0
|
|
OE2
|
D:GLU265
|
3.7
|
11.8
|
1.0
|
|
HD11
|
D:LEU108
|
3.8
|
22.5
|
1.0
|
|
HB2
|
D:GLU265
|
3.8
|
10.9
|
1.0
|
|
O
|
D:HOH687
|
3.8
|
12.2
|
1.0
|
|
HA
|
D:ASP337
|
4.0
|
13.0
|
1.0
|
|
HE1
|
D:HIS340
|
4.1
|
15.9
|
1.0
|
|
ND1
|
D:HIS27
|
4.2
|
13.4
|
1.0
|
|
ND1
|
D:HIS211
|
4.2
|
9.8
|
1.0
|
|
CG
|
D:HIS27
|
4.2
|
11.8
|
1.0
|
|
CB
|
D:ASP337
|
4.2
|
11.1
|
1.0
|
|
CG
|
D:HIS211
|
4.3
|
6.8
|
1.0
|
|
ND1
|
D:HIS340
|
4.3
|
10.6
|
1.0
|
|
HB2
|
D:ASP337
|
4.3
|
13.4
|
1.0
|
|
CG
|
D:GLU265
|
4.4
|
9.3
|
1.0
|
|
HG12
|
D:VAL264
|
4.4
|
12.8
|
1.0
|
|
HB3
|
D:ASP25
|
4.4
|
12.2
|
1.0
|
|
CE1
|
D:HIS340
|
4.4
|
13.3
|
1.0
|
|
CB
|
D:ASP25
|
4.4
|
10.2
|
1.0
|
|
CB
|
D:GLU265
|
4.5
|
9.1
|
1.0
|
|
HB3
|
D:GLU265
|
4.6
|
10.9
|
1.0
|
|
CA
|
D:ASP337
|
4.6
|
10.8
|
1.0
|
|
CD1
|
D:LEU108
|
4.7
|
18.8
|
1.0
|
|
HD12
|
D:LEU108
|
4.7
|
22.5
|
1.0
|
|
HG3
|
D:GLU265
|
4.8
|
11.2
|
1.0
|
|
N
|
D:TRS502
|
4.8
|
13.2
|
1.0
|
|
OE1
|
D:GLN309
|
4.8
|
11.9
|
1.0
|
|
HB2
|
D:ASP25
|
4.9
|
12.2
|
1.0
|
|
HD1
|
D:HIS27
|
4.9
|
16.1
|
1.0
|
|
HD1
|
D:HIS211
|
4.9
|
11.8
|
1.0
|
|
Iron binding site 7 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 7 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe403
b:9.5
occ:1.00
|
OD2
|
E:ASP36
|
2.0
|
10.3
|
1.0
|
|
OE2
|
E:GLU267
|
2.1
|
8.2
|
1.0
|
|
OD1
|
E:ASP340
|
2.1
|
10.2
|
1.0
|
|
NE2
|
E:HIS38
|
2.1
|
8.6
|
1.0
|
|
NE2
|
E:HIS213
|
2.2
|
9.2
|
1.0
|
|
HB2
|
E:GLU267
|
2.6
|
13.1
|
1.0
|
|
CG
|
E:ASP36
|
2.9
|
9.7
|
1.0
|
|
CE1
|
E:HIS38
|
3.0
|
10.5
|
1.0
|
|
CE1
|
E:HIS213
|
3.0
|
8.0
|
1.0
|
|
CD
|
E:GLU267
|
3.1
|
10.9
|
1.0
|
|
HE1
|
E:HIS38
|
3.1
|
12.6
|
1.0
|
|
HE1
|
E:HIS213
|
3.1
|
9.6
|
1.0
|
|
OD1
|
E:ASP36
|
3.1
|
11.1
|
1.0
|
|
CG
|
E:ASP340
|
3.2
|
9.8
|
1.0
|
|
CD2
|
E:HIS38
|
3.2
|
6.3
|
1.0
|
|
CB
|
E:GLU267
|
3.3
|
10.9
|
1.0
|
|
CD2
|
E:HIS213
|
3.4
|
7.0
|
1.0
|
|
HB3
|
E:GLU267
|
3.4
|
13.1
|
1.0
|
|
HD2
|
E:HIS38
|
3.4
|
7.6
|
1.0
|
|
CG
|
E:GLU267
|
3.5
|
8.6
|
1.0
|
|
HG3
|
E:GLU267
|
3.5
|
10.3
|
1.0
|
|
HD2
|
E:HIS213
|
3.6
|
8.5
|
1.0
|
|
HE1
|
E:HIS343
|
3.7
|
10.3
|
1.0
|
|
OD2
|
E:ASP340
|
3.7
|
11.2
|
1.0
|
|
HD1
|
E:HIS343
|
3.7
|
13.4
|
1.0
|
|
HA
|
E:ASP340
|
3.9
|
11.4
|
1.0
|
|
ND1
|
E:HIS38
|
4.1
|
9.8
|
1.0
|
|
OE1
|
E:GLU267
|
4.2
|
9.2
|
1.0
|
|
CE1
|
E:HIS343
|
4.2
|
8.6
|
1.0
|
|
O
|
E:HOH530
|
4.2
|
9.8
|
1.0
|
|
ND1
|
E:HIS343
|
4.2
|
11.2
|
1.0
|
|
ND1
|
E:HIS213
|
4.2
|
10.8
|
1.0
|
|
CG
|
E:HIS38
|
4.3
|
9.3
|
1.0
|
|
CB
|
E:ASP340
|
4.3
|
9.3
|
1.0
|
|
CB
|
E:ASP36
|
4.3
|
8.8
|
1.0
|
|
HD11
|
E:LEU117
|
4.4
|
14.2
|
1.0
|
|
HG2
|
E:GLU267
|
4.4
|
10.3
|
1.0
|
|
CG
|
E:HIS213
|
4.4
|
9.5
|
1.0
|
|
HB3
|
E:ASP36
|
4.4
|
10.6
|
1.0
|
|
HB2
|
E:ASP340
|
4.4
|
11.1
|
1.0
|
|
HB3
|
E:SER266
|
4.6
|
10.1
|
1.0
|
|
CA
|
E:ASP340
|
4.6
|
9.5
|
1.0
|
|
CA
|
E:GLU267
|
4.6
|
9.2
|
1.0
|
|
HG22
|
E:ILE214
|
4.8
|
9.9
|
1.0
|
|
HE2
|
E:HIS72
|
4.8
|
10.0
|
1.0
|
|
HD22
|
E:ASN115
|
4.8
|
13.8
|
1.0
|
|
HB2
|
E:ASP36
|
4.8
|
10.6
|
1.0
|
|
HE1
|
E:HIS72
|
4.8
|
11.1
|
1.0
|
|
HD1
|
E:HIS38
|
4.9
|
11.8
|
1.0
|
|
HA
|
E:GLU267
|
4.9
|
11.1
|
1.0
|
|
N
|
E:GLU267
|
5.0
|
8.3
|
1.0
|
|
HD1
|
E:HIS213
|
5.0
|
12.9
|
1.0
|
|
Iron binding site 8 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 8 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe404
b:13.9
occ:1.00
|
O
|
F:HOH508
|
2.0
|
21.5
|
1.0
|
|
NE2
|
F:HIS27
|
2.0
|
15.7
|
1.0
|
|
OD1
|
F:ASP337
|
2.0
|
14.9
|
1.0
|
|
OD2
|
F:ASP25
|
2.1
|
17.3
|
1.0
|
|
OE1
|
F:GLU265
|
2.1
|
18.5
|
1.0
|
|
NE2
|
F:HIS211
|
2.2
|
10.5
|
1.0
|
|
CE1
|
F:HIS27
|
3.0
|
17.0
|
1.0
|
|
CG
|
F:ASP25
|
3.0
|
18.2
|
1.0
|
|
CD2
|
F:HIS27
|
3.1
|
15.2
|
1.0
|
|
CG
|
F:ASP337
|
3.1
|
14.3
|
1.0
|
|
CE1
|
F:HIS211
|
3.1
|
11.7
|
1.0
|
|
HE1
|
F:HIS27
|
3.1
|
20.4
|
1.0
|
|
CD2
|
F:HIS211
|
3.2
|
8.9
|
1.0
|
|
HE1
|
F:HIS211
|
3.2
|
14.0
|
1.0
|
|
CD
|
F:GLU265
|
3.3
|
18.6
|
1.0
|
|
HD2
|
F:HIS27
|
3.3
|
18.3
|
1.0
|
|
OD1
|
F:ASP25
|
3.4
|
18.7
|
1.0
|
|
HD2
|
F:HIS211
|
3.4
|
10.7
|
1.0
|
|
FE
|
F:FE405
|
3.5
|
16.2
|
0.7
|
|
OD2
|
F:ASP337
|
3.6
|
15.0
|
1.0
|
|
HB2
|
F:GLU265
|
3.7
|
16.5
|
1.0
|
|
OE2
|
F:GLU265
|
3.8
|
16.3
|
1.0
|
|
HD11
|
F:LEU108
|
3.9
|
30.9
|
1.0
|
|
HA
|
F:ASP337
|
3.9
|
15.8
|
1.0
|
|
O
|
F:HOH556
|
3.9
|
17.3
|
1.0
|
|
ND1
|
F:HIS27
|
4.1
|
15.9
|
1.0
|
|
CG
|
F:HIS27
|
4.2
|
14.4
|
1.0
|
|
CB
|
F:ASP337
|
4.2
|
12.1
|
1.0
|
|
HE1
|
F:HIS340
|
4.2
|
23.6
|
1.0
|
|
ND1
|
F:HIS211
|
4.2
|
11.0
|
1.0
|
|
HG12
|
F:VAL264
|
4.3
|
13.3
|
1.0
|
|
HB2
|
F:ASP337
|
4.3
|
14.5
|
1.0
|
|
CG
|
F:HIS211
|
4.3
|
9.3
|
1.0
|
|
ND1
|
F:HIS340
|
4.4
|
16.5
|
1.0
|
|
CB
|
F:ASP25
|
4.4
|
10.3
|
1.0
|
|
HB3
|
F:ASP25
|
4.4
|
12.4
|
1.0
|
|
CG
|
F:GLU265
|
4.4
|
14.9
|
1.0
|
|
CB
|
F:GLU265
|
4.4
|
13.7
|
1.0
|
|
CE1
|
F:HIS340
|
4.5
|
19.7
|
1.0
|
|
CA
|
F:ASP337
|
4.6
|
13.1
|
1.0
|
|
HB3
|
F:GLU265
|
4.6
|
16.5
|
1.0
|
|
CD1
|
F:LEU108
|
4.7
|
25.7
|
1.0
|
|
HD12
|
F:LEU108
|
4.8
|
30.9
|
1.0
|
|
HG3
|
F:GLU265
|
4.8
|
17.9
|
1.0
|
|
HB2
|
F:ASP25
|
4.8
|
12.4
|
1.0
|
|
HD1
|
F:HIS27
|
4.9
|
19.1
|
1.0
|
|
OE1
|
F:GLN309
|
4.9
|
14.9
|
1.0
|
|
HD21
|
F:LEU108
|
4.9
|
35.2
|
1.0
|
|
N
|
F:TRS401
|
5.0
|
17.9
|
1.0
|
|
Iron binding site 9 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 9 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 9 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe405
b:16.2
occ:0.70
|
O
|
F:HOH508
|
2.0
|
21.5
|
1.0
|
|
OD2
|
F:ASP337
|
2.1
|
15.0
|
1.0
|
|
O1
|
F:TRS401
|
2.1
|
15.4
|
1.0
|
|
OE2
|
F:GLU265
|
2.2
|
16.3
|
1.0
|
|
N
|
F:TRS401
|
2.2
|
17.9
|
1.0
|
|
ND1
|
F:HIS340
|
2.2
|
16.5
|
1.0
|
|
CD
|
F:GLU265
|
3.0
|
18.6
|
1.0
|
|
CG
|
F:ASP337
|
3.0
|
14.3
|
1.0
|
|
C1
|
F:TRS401
|
3.1
|
17.0
|
1.0
|
|
OE1
|
F:GLU265
|
3.1
|
18.5
|
1.0
|
|
C
|
F:TRS401
|
3.1
|
27.0
|
1.0
|
|
CE1
|
F:HIS340
|
3.1
|
19.7
|
1.0
|
|
OD1
|
F:ASP337
|
3.2
|
14.9
|
1.0
|
|
HE1
|
F:HIS340
|
3.3
|
23.6
|
1.0
|
|
CG
|
F:HIS340
|
3.3
|
14.9
|
1.0
|
|
HB2
|
F:HIS340
|
3.4
|
21.5
|
1.0
|
|
HB3
|
F:HIS340
|
3.5
|
21.5
|
1.0
|
|
FE
|
F:FE404
|
3.5
|
13.9
|
1.0
|
|
CB
|
F:HIS340
|
3.6
|
17.9
|
1.0
|
|
C2
|
F:TRS401
|
3.8
|
32.6
|
1.0
|
|
HE1
|
F:HIS211
|
4.1
|
14.0
|
1.0
|
|
HE22
|
F:GLN309
|
4.2
|
18.0
|
1.0
|
|
O
|
F:HOH597
|
4.2
|
16.0
|
1.0
|
|
OD1
|
F:ASP342
|
4.3
|
15.8
|
1.0
|
|
HD2
|
F:HIS27
|
4.3
|
18.3
|
1.0
|
|
NE2
|
F:HIS340
|
4.3
|
19.3
|
1.0
|
|
O2
|
F:TRS401
|
4.3
|
35.8
|
1.0
|
|
CG
|
F:GLU265
|
4.4
|
14.9
|
1.0
|
|
CB
|
F:ASP337
|
4.4
|
12.1
|
1.0
|
|
CD2
|
F:HIS340
|
4.4
|
19.9
|
1.0
|
|
C3
|
F:TRS401
|
4.4
|
40.8
|
1.0
|
|
NE2
|
F:HIS27
|
4.5
|
15.7
|
1.0
|
|
HG2
|
F:GLU265
|
4.6
|
17.9
|
1.0
|
|
HB3
|
F:ASP337
|
4.6
|
14.5
|
1.0
|
|
CD2
|
F:HIS27
|
4.7
|
15.2
|
1.0
|
|
HD13
|
F:LEU212
|
4.7
|
14.3
|
1.0
|
|
OE1
|
F:GLN309
|
4.7
|
14.9
|
1.0
|
|
HB2
|
F:ASP337
|
4.7
|
14.5
|
1.0
|
|
HG3
|
F:GLU265
|
4.7
|
17.9
|
1.0
|
|
CE1
|
F:HIS211
|
4.8
|
11.7
|
1.0
|
|
NE2
|
F:HIS211
|
4.8
|
10.5
|
1.0
|
|
NE2
|
F:GLN309
|
4.8
|
15.0
|
1.0
|
|
Iron binding site 10 out
of 12 in 8fum
Go back to
Iron Binding Sites List in 8fum
Iron binding site 10 out
of 12 in the AIBH1H2 Metalated with Fe in the Presence of Tris
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 10 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Fe403
b:10.1
occ:1.00
|
OD1
|
G:ASP340
|
2.0
|
9.9
|
1.0
|
|
OD2
|
G:ASP36
|
2.1
|
9.8
|
1.0
|
|
NE2
|
G:HIS38
|
2.1
|
10.0
|
1.0
|
|
OE2
|
G:GLU267
|
2.1
|
8.6
|
1.0
|
|
NE2
|
G:HIS213
|
2.2
|
9.6
|
1.0
|
|
HB2
|
G:GLU267
|
2.6
|
12.6
|
1.0
|
|
CG
|
G:ASP36
|
2.9
|
9.9
|
1.0
|
|
CE1
|
G:HIS38
|
2.9
|
11.0
|
1.0
|
|
HE1
|
G:HIS38
|
3.0
|
13.2
|
1.0
|
|
CE1
|
G:HIS213
|
3.1
|
8.4
|
1.0
|
|
CD
|
G:GLU267
|
3.1
|
8.4
|
1.0
|
|
OD1
|
G:ASP36
|
3.1
|
13.0
|
1.0
|
|
CG
|
G:ASP340
|
3.1
|
8.7
|
1.0
|
|
HE1
|
G:HIS213
|
3.2
|
10.1
|
1.0
|
|
CD2
|
G:HIS38
|
3.2
|
7.5
|
1.0
|
|
CD2
|
G:HIS213
|
3.3
|
8.9
|
1.0
|
|
CB
|
G:GLU267
|
3.3
|
10.5
|
1.0
|
|
HB3
|
G:GLU267
|
3.4
|
12.6
|
1.0
|
|
HD2
|
G:HIS38
|
3.5
|
8.9
|
1.0
|
|
CG
|
G:GLU267
|
3.5
|
9.7
|
1.0
|
|
HD2
|
G:HIS213
|
3.5
|
10.7
|
1.0
|
|
HG3
|
G:GLU267
|
3.5
|
11.6
|
1.0
|
|
OD2
|
G:ASP340
|
3.7
|
12.3
|
1.0
|
|
HE1
|
G:HIS343
|
3.7
|
10.9
|
1.0
|
|
HD1
|
G:HIS343
|
3.8
|
13.8
|
1.0
|
|
HA
|
G:ASP340
|
3.9
|
11.0
|
1.0
|
|
ND1
|
G:HIS38
|
4.1
|
12.1
|
1.0
|
|
O
|
G:HOH521
|
4.2
|
11.3
|
1.0
|
|
OE1
|
G:GLU267
|
4.2
|
10.3
|
1.0
|
|
ND1
|
G:HIS343
|
4.3
|
11.5
|
1.0
|
|
ND1
|
G:HIS213
|
4.3
|
10.1
|
1.0
|
|
CE1
|
G:HIS343
|
4.3
|
9.1
|
1.0
|
|
CG
|
G:HIS38
|
4.3
|
7.4
|
1.0
|
|
CB
|
G:ASP36
|
4.3
|
10.2
|
1.0
|
|
CB
|
G:ASP340
|
4.3
|
10.3
|
1.0
|
|
HD11
|
G:LEU117
|
4.3
|
15.7
|
1.0
|
|
CG
|
G:HIS213
|
4.4
|
11.7
|
1.0
|
|
HB3
|
G:ASP36
|
4.4
|
12.2
|
1.0
|
|
HG2
|
G:GLU267
|
4.5
|
11.6
|
1.0
|
|
HB2
|
G:ASP340
|
4.5
|
12.4
|
1.0
|
|
HB3
|
G:SER266
|
4.5
|
15.3
|
1.0
|
|
CA
|
G:ASP340
|
4.6
|
9.2
|
1.0
|
|
CA
|
G:GLU267
|
4.7
|
9.4
|
1.0
|
|
HG22
|
G:ILE214
|
4.7
|
11.2
|
1.0
|
|
HB2
|
G:ASP36
|
4.8
|
12.2
|
1.0
|
|
HD22
|
G:ASN115
|
4.8
|
12.3
|
1.0
|
|
HD1
|
G:HIS38
|
4.9
|
14.5
|
1.0
|
|
HE2
|
G:HIS72
|
4.9
|
11.2
|
1.0
|
|
HA
|
G:GLU267
|
5.0
|
11.3
|
1.0
|
|
HE1
|
G:HIS72
|
5.0
|
10.5
|
1.0
|
|
Reference:
M.M.Powell,
G.Rao,
R.D.Britt,
J.Rittle.
Enzymatic Hydroxylation of Aliphatic C-H Bonds By A Mn/Fe Cofactor. Biorxiv 2023.
ISSN: ISSN 2692-8205
PubMed: 36945426
DOI: 10.1101/2023.03.10.532131
Page generated: Tue Apr 11 14:34:37 2023
|
