Iron in PDB 5e7c: Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
Enzymatic activity of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
All present enzymatic activity of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data:
1.10.3.9;
Protein crystallography data
The structure of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data, PDB code: 5e7c
was solved by
K.Ayyer,
O.Yefanov,
D.Oberthuer,
S.Roy-Chowdhury,
L.Galli,
V.Mariani,
S.Basu,
J.Coe,
C.E.Conrad,
R.Fromme,
A.Schaffner,
K.Doerner,
D.James,
C.Kupitz,
M.Metz,
G.Nelson,
P.L.Xavier,
K.R.Beyerlein,
M.Schmidt,
I.Sarrou,
J.C.H.Spence,
U.Weierstall,
T.A.White,
J.-H.Yang,
Y.Zhao,
M.Liang,
A.Aquila,
M.S.Hunter,
J.S.Robinson,
J.E.Koglin,
S.Boutet,
P.Fromme,
A.Barty,
H.N.Chapman,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.93 /
4.50
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
133.250,
226.260,
307.090,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
24.7 /
27.5
|
Other elements in 5e7c:
The structure of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
(pdb code 5e7c). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the
Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data, PDB code: 5e7c:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 5e7c
Go back to
Iron Binding Sites List in 5e7c
Iron binding site 1 out
of 6 in the Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe613
b:67.4
occ:1.00
|
NE2
|
D:HIS268
|
2.4
|
65.8
|
1.0
|
NE2
|
A:HIS272
|
2.4
|
67.1
|
1.0
|
NE2
|
A:HIS215
|
2.4
|
65.3
|
1.0
|
O2
|
A:BCT604
|
2.5
|
79.9
|
1.0
|
NE2
|
D:HIS214
|
2.5
|
63.2
|
1.0
|
O1
|
A:BCT604
|
2.5
|
80.7
|
1.0
|
C
|
A:BCT604
|
3.0
|
81.2
|
1.0
|
CE1
|
A:HIS215
|
3.2
|
65.8
|
1.0
|
CE1
|
A:HIS272
|
3.2
|
67.4
|
1.0
|
CE1
|
D:HIS268
|
3.3
|
66.4
|
1.0
|
CE1
|
D:HIS214
|
3.4
|
63.9
|
1.0
|
CD2
|
D:HIS268
|
3.5
|
65.4
|
1.0
|
CD2
|
A:HIS272
|
3.5
|
68.0
|
1.0
|
CD2
|
D:HIS214
|
3.5
|
63.5
|
1.0
|
CD2
|
A:HIS215
|
3.5
|
63.3
|
1.0
|
O3
|
A:BCT604
|
4.1
|
82.8
|
1.0
|
ND1
|
A:HIS272
|
4.4
|
67.5
|
1.0
|
ND1
|
A:HIS215
|
4.4
|
65.8
|
1.0
|
ND1
|
D:HIS268
|
4.4
|
65.8
|
1.0
|
CG2
|
A:VAL219
|
4.5
|
67.7
|
1.0
|
CG
|
A:HIS272
|
4.6
|
68.0
|
1.0
|
CG
|
D:HIS268
|
4.6
|
64.5
|
1.0
|
ND1
|
D:HIS214
|
4.6
|
63.2
|
1.0
|
CG
|
A:HIS215
|
4.6
|
65.8
|
1.0
|
CG
|
D:HIS214
|
4.7
|
63.6
|
1.0
|
CG2
|
D:VAL218
|
4.9
|
64.8
|
1.0
|
OH
|
D:TYR244
|
5.0
|
72.8
|
1.0
|
|
Iron binding site 2 out
of 6 in 5e7c
Go back to
Iron Binding Sites List in 5e7c
Iron binding site 2 out
of 6 in the Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe102
b:80.8
occ:1.00
|
FE
|
E:HEM102
|
0.0
|
80.8
|
1.0
|
NB
|
E:HEM102
|
2.0
|
81.6
|
1.0
|
NC
|
E:HEM102
|
2.0
|
81.0
|
1.0
|
NA
|
E:HEM102
|
2.1
|
82.7
|
1.0
|
ND
|
E:HEM102
|
2.2
|
81.5
|
1.0
|
NE2
|
E:HIS23
|
2.4
|
85.9
|
1.0
|
NE2
|
F:HIS24
|
2.4
|
78.7
|
1.0
|
C4B
|
E:HEM102
|
3.0
|
82.2
|
1.0
|
C1B
|
E:HEM102
|
3.0
|
83.1
|
1.0
|
C1C
|
E:HEM102
|
3.0
|
80.5
|
1.0
|
C1A
|
E:HEM102
|
3.1
|
83.2
|
1.0
|
C4A
|
E:HEM102
|
3.1
|
83.0
|
1.0
|
CD2
|
F:HIS24
|
3.1
|
78.2
|
1.0
|
C4C
|
E:HEM102
|
3.1
|
80.7
|
1.0
|
C4D
|
E:HEM102
|
3.1
|
82.8
|
1.0
|
C1D
|
E:HEM102
|
3.1
|
81.6
|
1.0
|
CD2
|
E:HIS23
|
3.2
|
85.7
|
1.0
|
CE1
|
E:HIS23
|
3.3
|
86.0
|
1.0
|
CHC
|
E:HEM102
|
3.4
|
80.7
|
1.0
|
CHB
|
E:HEM102
|
3.4
|
83.2
|
1.0
|
CHA
|
E:HEM102
|
3.4
|
82.6
|
1.0
|
CHD
|
E:HEM102
|
3.5
|
80.8
|
1.0
|
CE1
|
F:HIS24
|
3.5
|
79.5
|
1.0
|
C2A
|
E:HEM102
|
4.2
|
84.0
|
1.0
|
C3A
|
E:HEM102
|
4.2
|
84.2
|
1.0
|
C3B
|
E:HEM102
|
4.2
|
82.7
|
1.0
|
C2B
|
E:HEM102
|
4.2
|
83.3
|
1.0
|
C2C
|
E:HEM102
|
4.3
|
80.4
|
1.0
|
C3D
|
E:HEM102
|
4.3
|
82.5
|
1.0
|
C3C
|
E:HEM102
|
4.3
|
81.0
|
1.0
|
C2D
|
E:HEM102
|
4.3
|
81.8
|
1.0
|
CG
|
F:HIS24
|
4.3
|
78.4
|
1.0
|
ND1
|
E:HIS23
|
4.3
|
85.3
|
1.0
|
CG
|
E:HIS23
|
4.3
|
86.6
|
1.0
|
ND1
|
F:HIS24
|
4.5
|
78.4
|
1.0
|
NE1
|
F:TRP20
|
4.7
|
80.9
|
1.0
|
CZ2
|
F:TRP20
|
4.8
|
82.7
|
1.0
|
OG1
|
E:THR26
|
4.9
|
82.9
|
1.0
|
CG2
|
E:ILE22
|
5.0
|
88.6
|
1.0
|
CE2
|
F:TRP20
|
5.0
|
80.9
|
1.0
|
|
Iron binding site 3 out
of 6 in 5e7c
Go back to
Iron Binding Sites List in 5e7c
Iron binding site 3 out
of 6 in the Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
V:Fe202
b:65.7
occ:1.00
|
FE
|
V:HEM202
|
0.0
|
65.7
|
1.0
|
NA
|
V:HEM202
|
2.0
|
64.8
|
1.0
|
NB
|
V:HEM202
|
2.0
|
64.9
|
1.0
|
NC
|
V:HEM202
|
2.1
|
64.6
|
1.0
|
ND
|
V:HEM202
|
2.1
|
65.5
|
1.0
|
NE2
|
V:HIS41
|
2.3
|
64.4
|
1.0
|
NE2
|
V:HIS92
|
2.4
|
68.6
|
1.0
|
C1B
|
V:HEM202
|
3.0
|
65.3
|
1.0
|
C4A
|
V:HEM202
|
3.0
|
65.5
|
1.0
|
C4B
|
V:HEM202
|
3.0
|
64.7
|
1.0
|
C1A
|
V:HEM202
|
3.0
|
65.0
|
1.0
|
C4C
|
V:HEM202
|
3.1
|
65.6
|
1.0
|
C4D
|
V:HEM202
|
3.1
|
64.6
|
1.0
|
C1C
|
V:HEM202
|
3.1
|
66.1
|
1.0
|
C1D
|
V:HEM202
|
3.1
|
65.5
|
1.0
|
CD2
|
V:HIS41
|
3.1
|
63.6
|
1.0
|
CD2
|
V:HIS92
|
3.3
|
68.0
|
1.0
|
CE1
|
V:HIS41
|
3.3
|
62.9
|
1.0
|
CHB
|
V:HEM202
|
3.4
|
65.3
|
1.0
|
CE1
|
V:HIS92
|
3.4
|
68.3
|
1.0
|
CHA
|
V:HEM202
|
3.4
|
64.0
|
1.0
|
CHC
|
V:HEM202
|
3.4
|
65.6
|
1.0
|
CHD
|
V:HEM202
|
3.5
|
65.1
|
1.0
|
C2B
|
V:HEM202
|
4.1
|
65.6
|
1.0
|
C3B
|
V:HEM202
|
4.2
|
66.2
|
1.0
|
C3A
|
V:HEM202
|
4.2
|
65.3
|
1.0
|
C2A
|
V:HEM202
|
4.2
|
65.4
|
1.0
|
CG
|
V:HIS41
|
4.3
|
63.4
|
1.0
|
C3C
|
V:HEM202
|
4.3
|
65.3
|
1.0
|
C2C
|
V:HEM202
|
4.3
|
65.0
|
1.0
|
C3D
|
V:HEM202
|
4.3
|
65.3
|
1.0
|
C2D
|
V:HEM202
|
4.3
|
64.8
|
1.0
|
ND1
|
V:HIS41
|
4.3
|
63.3
|
1.0
|
CG
|
V:HIS92
|
4.4
|
68.6
|
1.0
|
ND1
|
V:HIS92
|
4.5
|
68.8
|
1.0
|
CE1
|
V:TYR75
|
4.7
|
68.4
|
1.0
|
|
Iron binding site 4 out
of 6 in 5e7c
Go back to
Iron Binding Sites List in 5e7c
Iron binding site 4 out
of 6 in the Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
a:Fe615
b:88.0
occ:1.00
|
NE2
|
d:HIS268
|
2.4
|
86.5
|
1.0
|
NE2
|
a:HIS272
|
2.4
|
87.8
|
1.0
|
NE2
|
a:HIS215
|
2.5
|
85.9
|
1.0
|
NE2
|
d:HIS214
|
2.5
|
83.9
|
1.0
|
O2
|
a:BCT603
|
2.5
|
0.5
|
1.0
|
O1
|
a:BCT603
|
2.6
|
0.3
|
1.0
|
C
|
a:BCT603
|
3.0
|
0.9
|
1.0
|
CE1
|
a:HIS272
|
3.2
|
88.1
|
1.0
|
CE1
|
a:HIS215
|
3.3
|
86.4
|
1.0
|
CE1
|
d:HIS268
|
3.4
|
87.1
|
1.0
|
CD2
|
d:HIS268
|
3.4
|
86.0
|
1.0
|
CD2
|
d:HIS214
|
3.4
|
84.1
|
1.0
|
CE1
|
d:HIS214
|
3.5
|
84.5
|
1.0
|
CD2
|
a:HIS272
|
3.5
|
88.7
|
1.0
|
CD2
|
a:HIS215
|
3.5
|
84.0
|
1.0
|
O3
|
a:BCT603
|
4.3
|
0.4
|
1.0
|
ND1
|
a:HIS272
|
4.4
|
88.2
|
1.0
|
ND1
|
d:HIS268
|
4.5
|
86.5
|
1.0
|
ND1
|
a:HIS215
|
4.5
|
86.4
|
1.0
|
CG
|
d:HIS268
|
4.5
|
85.2
|
1.0
|
CG
|
d:HIS214
|
4.6
|
84.3
|
1.0
|
CG
|
a:HIS272
|
4.6
|
88.7
|
1.0
|
ND1
|
d:HIS214
|
4.6
|
83.8
|
1.0
|
CG
|
a:HIS215
|
4.6
|
86.5
|
1.0
|
CG2
|
a:VAL219
|
4.7
|
88.4
|
1.0
|
CG2
|
d:VAL218
|
4.8
|
85.5
|
1.0
|
|
Iron binding site 5 out
of 6 in 5e7c
Go back to
Iron Binding Sites List in 5e7c
Iron binding site 5 out
of 6 in the Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
e:Fe102
b:0.5
occ:1.00
|
FE
|
e:HEM102
|
0.0
|
0.5
|
1.0
|
NC
|
e:HEM102
|
2.0
|
0.7
|
1.0
|
NB
|
e:HEM102
|
2.1
|
0.2
|
1.0
|
NA
|
e:HEM102
|
2.1
|
0.3
|
1.0
|
ND
|
e:HEM102
|
2.1
|
0.1
|
1.0
|
NE2
|
f:HIS24
|
2.4
|
99.3
|
1.0
|
NE2
|
e:HIS23
|
2.4
|
0.6
|
1.0
|
C1A
|
e:HEM102
|
3.0
|
0.8
|
1.0
|
C1C
|
e:HEM102
|
3.0
|
0.2
|
1.0
|
C4D
|
e:HEM102
|
3.0
|
0.4
|
1.0
|
C4C
|
e:HEM102
|
3.1
|
0.4
|
1.0
|
C4B
|
e:HEM102
|
3.1
|
0.8
|
1.0
|
C4A
|
e:HEM102
|
3.1
|
0.7
|
1.0
|
C1D
|
e:HEM102
|
3.1
|
0.2
|
1.0
|
C1B
|
e:HEM102
|
3.1
|
0.8
|
1.0
|
CE1
|
e:HIS23
|
3.3
|
0.6
|
1.0
|
CD2
|
f:HIS24
|
3.3
|
98.8
|
1.0
|
CE1
|
f:HIS24
|
3.3
|
0.1
|
1.0
|
CHA
|
e:HEM102
|
3.4
|
0.2
|
1.0
|
CD2
|
e:HIS23
|
3.4
|
0.3
|
1.0
|
CHC
|
e:HEM102
|
3.4
|
0.4
|
1.0
|
CHD
|
e:HEM102
|
3.4
|
0.4
|
1.0
|
CHB
|
e:HEM102
|
3.5
|
0.8
|
1.0
|
C2A
|
e:HEM102
|
4.2
|
0.7
|
1.0
|
C3A
|
e:HEM102
|
4.2
|
0.8
|
1.0
|
C3D
|
e:HEM102
|
4.2
|
0.2
|
1.0
|
C2C
|
e:HEM102
|
4.3
|
0.0
|
1.0
|
C2D
|
e:HEM102
|
4.3
|
0.5
|
1.0
|
C3C
|
e:HEM102
|
4.3
|
0.6
|
1.0
|
C3B
|
e:HEM102
|
4.3
|
0.3
|
1.0
|
C2B
|
e:HEM102
|
4.3
|
0.9
|
1.0
|
ND1
|
e:HIS23
|
4.4
|
1.0
|
1.0
|
ND1
|
f:HIS24
|
4.4
|
99.0
|
1.0
|
CG
|
f:HIS24
|
4.5
|
99.0
|
1.0
|
CG
|
e:HIS23
|
4.5
|
0.2
|
1.0
|
CZ2
|
f:TRP20
|
4.8
|
0.3
|
1.0
|
NE1
|
f:TRP20
|
4.8
|
0.5
|
1.0
|
|
Iron binding site 6 out
of 6 in 5e7c
Go back to
Iron Binding Sites List in 5e7c
Iron binding site 6 out
of 6 in the Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Macromolecular Diffractive Imaging Using Imperfect Crystals - Bragg Data within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
v:Fe201
b:86.4
occ:1.00
|
FE
|
v:HEM201
|
0.0
|
86.4
|
1.0
|
NA
|
v:HEM201
|
2.0
|
85.5
|
1.0
|
NB
|
v:HEM201
|
2.1
|
85.5
|
1.0
|
NC
|
v:HEM201
|
2.1
|
85.2
|
1.0
|
ND
|
v:HEM201
|
2.1
|
86.1
|
1.0
|
NE2
|
v:HIS41
|
2.3
|
85.0
|
1.0
|
NE2
|
v:HIS92
|
2.4
|
89.3
|
1.0
|
C1B
|
v:HEM201
|
3.0
|
85.9
|
1.0
|
C1A
|
v:HEM201
|
3.0
|
85.6
|
1.0
|
C4B
|
v:HEM201
|
3.0
|
85.3
|
1.0
|
C4A
|
v:HEM201
|
3.0
|
86.1
|
1.0
|
C4D
|
v:HEM201
|
3.1
|
85.3
|
1.0
|
C1C
|
v:HEM201
|
3.1
|
86.8
|
1.0
|
C1D
|
v:HEM201
|
3.1
|
86.2
|
1.0
|
C4C
|
v:HEM201
|
3.1
|
86.2
|
1.0
|
CD2
|
v:HIS92
|
3.3
|
88.7
|
1.0
|
CD2
|
v:HIS41
|
3.3
|
84.3
|
1.0
|
CE1
|
v:HIS41
|
3.3
|
83.5
|
1.0
|
CHA
|
v:HEM201
|
3.4
|
84.6
|
1.0
|
CHB
|
v:HEM201
|
3.4
|
85.9
|
1.0
|
CE1
|
v:HIS92
|
3.4
|
89.0
|
1.0
|
CHC
|
v:HEM201
|
3.4
|
86.3
|
1.0
|
CHD
|
v:HEM201
|
3.5
|
85.7
|
1.0
|
C2B
|
v:HEM201
|
4.2
|
86.3
|
1.0
|
C3B
|
v:HEM201
|
4.2
|
86.9
|
1.0
|
C2A
|
v:HEM201
|
4.2
|
86.0
|
1.0
|
C3A
|
v:HEM201
|
4.3
|
86.0
|
1.0
|
C3D
|
v:HEM201
|
4.3
|
85.9
|
1.0
|
C2D
|
v:HEM201
|
4.3
|
85.4
|
1.0
|
C2C
|
v:HEM201
|
4.3
|
85.7
|
1.0
|
C3C
|
v:HEM201
|
4.3
|
86.0
|
1.0
|
ND1
|
v:HIS41
|
4.4
|
83.9
|
1.0
|
CG
|
v:HIS41
|
4.4
|
84.0
|
1.0
|
CG
|
v:HIS92
|
4.5
|
89.2
|
1.0
|
ND1
|
v:HIS92
|
4.5
|
89.5
|
1.0
|
CE1
|
v:TYR75
|
4.7
|
89.1
|
1.0
|
|
Reference:
K.Ayyer,
O.M.Yefanov,
D.Oberthur,
S.Roy-Chowdhury,
L.Galli,
V.Mariani,
S.Basu,
J.Coe,
C.E.Conrad,
R.Fromme,
A.Schaffer,
K.Dorner,
D.James,
C.Kupitz,
M.Metz,
G.Nelson,
P.L.Xavier,
K.R.Beyerlein,
M.Schmidt,
I.Sarrou,
J.C.Spence,
U.Weierstall,
T.A.White,
J.H.Yang,
Y.Zhao,
M.Liang,
A.Aquila,
M.S.Hunter,
J.S.Robinson,
J.E.Koglin,
S.Boutet,
P.Fromme,
A.Barty,
H.N.Chapman.
Macromolecular Diffractive Imaging Using Imperfect Crystals. Nature V. 530 202 2016.
ISSN: ESSN 1476-4687
PubMed: 26863980
DOI: 10.1038/NATURE16949
Page generated: Mon Aug 5 23:29:32 2024
|