Iron in PDB 1sqx: Crystal Structure Analysis of Bovine BC1 with Stigmatellin A
Enzymatic activity of Crystal Structure Analysis of Bovine BC1 with Stigmatellin A
All present enzymatic activity of Crystal Structure Analysis of Bovine BC1 with Stigmatellin A:
1.10.2.2;
Protein crystallography data
The structure of Crystal Structure Analysis of Bovine BC1 with Stigmatellin A, PDB code: 1sqx
was solved by
L.Esser,
B.Quinn,
Y.F.Li,
M.Zhang,
M.Elberry,
L.Yu,
C.A.Yu,
D.Xia,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
40.00 /
2.60
|
Space group
|
I 41 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
154.385,
154.385,
590.271,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
23.3 /
28.1
|
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure Analysis of Bovine BC1 with Stigmatellin A
(pdb code 1sqx). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 5 binding sites of Iron where determined in the
Crystal Structure Analysis of Bovine BC1 with Stigmatellin A, PDB code: 1sqx:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
Iron binding site 1 out
of 5 in 1sqx
Go back to
Iron Binding Sites List in 1sqx
Iron binding site 1 out
of 5 in the Crystal Structure Analysis of Bovine BC1 with Stigmatellin 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 Analysis of Bovine BC1 with Stigmatellin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe381
b:26.3
occ:1.00
|
FE
|
C:HEM381
|
0.0
|
26.3
|
1.0
|
ND
|
C:HEM381
|
2.0
|
27.3
|
1.0
|
NC
|
C:HEM381
|
2.0
|
30.9
|
1.0
|
NB
|
C:HEM381
|
2.0
|
30.2
|
1.0
|
NA
|
C:HEM381
|
2.0
|
28.8
|
1.0
|
NE2
|
C:HIS196
|
2.1
|
19.8
|
1.0
|
NE2
|
C:HIS97
|
2.3
|
29.3
|
1.0
|
C4A
|
C:HEM381
|
3.0
|
28.3
|
1.0
|
C1A
|
C:HEM381
|
3.0
|
24.6
|
1.0
|
C4C
|
C:HEM381
|
3.0
|
28.8
|
1.0
|
C1D
|
C:HEM381
|
3.0
|
27.3
|
1.0
|
C1B
|
C:HEM381
|
3.0
|
28.0
|
1.0
|
C4D
|
C:HEM381
|
3.0
|
24.8
|
1.0
|
C1C
|
C:HEM381
|
3.0
|
28.3
|
1.0
|
C4B
|
C:HEM381
|
3.1
|
24.4
|
1.0
|
CD2
|
C:HIS196
|
3.1
|
21.3
|
1.0
|
CD2
|
C:HIS97
|
3.1
|
30.9
|
1.0
|
CE1
|
C:HIS196
|
3.1
|
22.6
|
1.0
|
CE1
|
C:HIS97
|
3.4
|
31.3
|
1.0
|
CHB
|
C:HEM381
|
3.4
|
28.3
|
1.0
|
CHA
|
C:HEM381
|
3.5
|
23.8
|
1.0
|
CHD
|
C:HEM381
|
3.5
|
27.6
|
1.0
|
CHC
|
C:HEM381
|
3.5
|
25.1
|
1.0
|
C3A
|
C:HEM381
|
4.2
|
26.2
|
1.0
|
ND1
|
C:HIS196
|
4.2
|
24.0
|
1.0
|
CG
|
C:HIS196
|
4.2
|
23.1
|
1.0
|
C2A
|
C:HEM381
|
4.2
|
23.1
|
1.0
|
C3D
|
C:HEM381
|
4.3
|
23.6
|
1.0
|
C2D
|
C:HEM381
|
4.3
|
26.5
|
1.0
|
C2C
|
C:HEM381
|
4.3
|
25.1
|
1.0
|
C3C
|
C:HEM381
|
4.3
|
26.0
|
1.0
|
C2B
|
C:HEM381
|
4.3
|
27.3
|
1.0
|
C3B
|
C:HEM381
|
4.3
|
24.7
|
1.0
|
CG
|
C:HIS97
|
4.4
|
33.6
|
1.0
|
ND1
|
C:HIS97
|
4.4
|
33.5
|
1.0
|
O
|
C:HOH672
|
4.9
|
67.4
|
1.0
|
|
Iron binding site 2 out
of 5 in 1sqx
Go back to
Iron Binding Sites List in 1sqx
Iron binding site 2 out
of 5 in the Crystal Structure Analysis of Bovine BC1 with Stigmatellin 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 Analysis of Bovine BC1 with Stigmatellin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe382
b:24.0
occ:1.00
|
FE
|
C:HEM382
|
0.0
|
24.0
|
1.0
|
NC
|
C:HEM382
|
2.0
|
33.3
|
1.0
|
ND
|
C:HEM382
|
2.0
|
29.7
|
1.0
|
NB
|
C:HEM382
|
2.0
|
33.2
|
1.0
|
NA
|
C:HEM382
|
2.0
|
32.5
|
1.0
|
NE2
|
C:HIS182
|
2.2
|
13.0
|
1.0
|
NE2
|
C:HIS83
|
2.2
|
21.2
|
1.0
|
C1A
|
C:HEM382
|
3.0
|
30.9
|
1.0
|
C4A
|
C:HEM382
|
3.0
|
32.6
|
1.0
|
CE1
|
C:HIS83
|
3.0
|
24.7
|
1.0
|
C1C
|
C:HEM382
|
3.0
|
34.3
|
1.0
|
C4D
|
C:HEM382
|
3.0
|
29.9
|
1.0
|
C4C
|
C:HEM382
|
3.0
|
34.3
|
1.0
|
C4B
|
C:HEM382
|
3.1
|
32.7
|
1.0
|
C1D
|
C:HEM382
|
3.1
|
31.4
|
1.0
|
C1B
|
C:HEM382
|
3.1
|
33.3
|
1.0
|
CE1
|
C:HIS182
|
3.1
|
16.7
|
1.0
|
CD2
|
C:HIS182
|
3.3
|
17.6
|
1.0
|
CD2
|
C:HIS83
|
3.3
|
18.5
|
1.0
|
CHA
|
C:HEM382
|
3.4
|
31.0
|
1.0
|
CHC
|
C:HEM382
|
3.5
|
33.0
|
1.0
|
CHB
|
C:HEM382
|
3.5
|
31.8
|
1.0
|
CHD
|
C:HEM382
|
3.5
|
35.5
|
1.0
|
ND1
|
C:HIS83
|
4.2
|
24.4
|
1.0
|
C2A
|
C:HEM382
|
4.2
|
31.5
|
1.0
|
C3A
|
C:HEM382
|
4.3
|
32.8
|
1.0
|
C3D
|
C:HEM382
|
4.3
|
27.2
|
1.0
|
ND1
|
C:HIS182
|
4.3
|
21.9
|
1.0
|
C2D
|
C:HEM382
|
4.3
|
27.0
|
1.0
|
C2C
|
C:HEM382
|
4.3
|
37.8
|
1.0
|
C2B
|
C:HEM382
|
4.3
|
32.7
|
1.0
|
C3C
|
C:HEM382
|
4.3
|
35.5
|
1.0
|
C3B
|
C:HEM382
|
4.3
|
32.0
|
1.0
|
CG
|
C:HIS182
|
4.4
|
22.2
|
1.0
|
CG
|
C:HIS83
|
4.4
|
22.2
|
1.0
|
CA
|
C:GLY130
|
4.7
|
29.7
|
1.0
|
CA
|
C:GLY48
|
5.0
|
30.1
|
1.0
|
|
Iron binding site 3 out
of 5 in 1sqx
Go back to
Iron Binding Sites List in 1sqx
Iron binding site 3 out
of 5 in the Crystal Structure Analysis of Bovine BC1 with Stigmatellin 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 Analysis of Bovine BC1 with Stigmatellin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe200
b:93.0
occ:1.00
|
FE1
|
E:FES200
|
0.0
|
93.0
|
1.0
|
SG
|
E:CYS158
|
2.1
|
27.1
|
1.0
|
S1
|
E:FES200
|
2.2
|
93.2
|
1.0
|
S2
|
E:FES200
|
2.2
|
88.6
|
1.0
|
SG
|
E:CYS139
|
2.4
|
20.0
|
1.0
|
FE2
|
E:FES200
|
2.7
|
86.6
|
1.0
|
CB
|
E:CYS158
|
3.3
|
30.1
|
1.0
|
CB
|
E:CYS139
|
3.3
|
27.7
|
1.0
|
CB
|
E:HIS141
|
4.0
|
24.7
|
1.0
|
CB
|
E:CYS160
|
4.0
|
30.3
|
1.0
|
OG
|
E:SER163
|
4.1
|
28.8
|
1.0
|
CB
|
E:SER163
|
4.2
|
29.3
|
1.0
|
ND1
|
E:HIS141
|
4.4
|
22.2
|
1.0
|
CB
|
E:CYS144
|
4.5
|
23.6
|
1.0
|
ND1
|
E:HIS161
|
4.5
|
31.9
|
1.0
|
N
|
E:HIS161
|
4.6
|
30.4
|
1.0
|
CA
|
E:CYS158
|
4.6
|
30.3
|
1.0
|
CG
|
E:HIS141
|
4.7
|
23.3
|
1.0
|
N
|
E:LEU142
|
4.7
|
23.5
|
1.0
|
CA
|
E:CYS139
|
4.8
|
27.9
|
1.0
|
N
|
E:CYS160
|
4.8
|
30.6
|
1.0
|
SG
|
E:CYS144
|
4.8
|
25.3
|
1.0
|
CA
|
E:CYS160
|
4.8
|
30.4
|
1.0
|
C
|
E:CYS158
|
4.9
|
30.4
|
1.0
|
O
|
E:CYS158
|
4.9
|
30.5
|
1.0
|
N
|
E:CYS144
|
4.9
|
23.2
|
1.0
|
CA
|
E:HIS141
|
5.0
|
24.8
|
1.0
|
|
Iron binding site 4 out
of 5 in 1sqx
Go back to
Iron Binding Sites List in 1sqx
Iron binding site 4 out
of 5 in the Crystal Structure Analysis of Bovine BC1 with Stigmatellin 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 Analysis of Bovine BC1 with Stigmatellin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe200
b:86.6
occ:1.00
|
FE2
|
E:FES200
|
0.0
|
86.6
|
1.0
|
ND1
|
E:HIS141
|
2.1
|
22.2
|
1.0
|
S2
|
E:FES200
|
2.2
|
88.6
|
1.0
|
ND1
|
E:HIS161
|
2.2
|
31.9
|
1.0
|
S1
|
E:FES200
|
2.2
|
93.2
|
1.0
|
FE1
|
E:FES200
|
2.7
|
93.0
|
1.0
|
CG
|
E:HIS141
|
3.0
|
23.3
|
1.0
|
CE1
|
E:HIS141
|
3.1
|
23.6
|
1.0
|
CE1
|
E:HIS161
|
3.1
|
32.1
|
1.0
|
CG
|
E:HIS161
|
3.2
|
30.5
|
1.0
|
CB
|
E:HIS141
|
3.3
|
24.7
|
1.0
|
CB
|
E:HIS161
|
3.5
|
30.4
|
1.0
|
N
|
E:HIS161
|
3.8
|
30.4
|
1.0
|
CB
|
E:CYS160
|
4.0
|
30.3
|
1.0
|
N
|
E:LEU142
|
4.1
|
23.5
|
1.0
|
CD2
|
E:HIS141
|
4.2
|
22.2
|
1.0
|
NE2
|
E:HIS141
|
4.2
|
23.8
|
1.0
|
NE2
|
E:HIS161
|
4.3
|
28.9
|
1.0
|
CA
|
E:HIS161
|
4.3
|
30.4
|
1.0
|
CB
|
E:LEU142
|
4.3
|
23.1
|
1.0
|
CD2
|
E:HIS161
|
4.3
|
30.3
|
1.0
|
SG
|
E:CYS139
|
4.4
|
20.0
|
1.0
|
CD1
|
E:LEU142
|
4.4
|
19.6
|
1.0
|
C
|
E:CYS160
|
4.5
|
30.4
|
1.0
|
SG
|
E:CYS158
|
4.5
|
27.1
|
1.0
|
CA
|
E:HIS141
|
4.5
|
24.8
|
1.0
|
CG
|
E:LEU142
|
4.5
|
20.5
|
1.0
|
C
|
E:HIS141
|
4.7
|
23.9
|
1.0
|
CA
|
E:CYS160
|
4.7
|
30.4
|
1.0
|
CA
|
E:LEU142
|
4.7
|
23.3
|
1.0
|
CG
|
E:PRO175
|
4.8
|
27.8
|
1.0
|
OG
|
E:SER163
|
5.0
|
28.8
|
1.0
|
|
Iron binding site 5 out
of 5 in 1sqx
Go back to
Iron Binding Sites List in 1sqx
Iron binding site 5 out
of 5 in the Crystal Structure Analysis of Bovine BC1 with Stigmatellin A
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Crystal Structure Analysis of Bovine BC1 with Stigmatellin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe242
b:27.7
occ:1.00
|
FE
|
D:HEM242
|
0.0
|
27.7
|
1.0
|
NC
|
D:HEM242
|
2.0
|
28.4
|
1.0
|
ND
|
D:HEM242
|
2.0
|
28.9
|
1.0
|
NB
|
D:HEM242
|
2.0
|
27.9
|
1.0
|
NA
|
D:HEM242
|
2.0
|
28.2
|
1.0
|
NE2
|
D:HIS41
|
2.3
|
28.2
|
1.0
|
SD
|
D:MET160
|
2.5
|
28.4
|
1.0
|
C4C
|
D:HEM242
|
3.0
|
29.8
|
1.0
|
C1C
|
D:HEM242
|
3.0
|
30.4
|
1.0
|
C1A
|
D:HEM242
|
3.0
|
29.4
|
1.0
|
C4D
|
D:HEM242
|
3.0
|
29.6
|
1.0
|
C4B
|
D:HEM242
|
3.0
|
26.6
|
1.0
|
C4A
|
D:HEM242
|
3.0
|
26.4
|
1.0
|
C1D
|
D:HEM242
|
3.0
|
29.9
|
1.0
|
C1B
|
D:HEM242
|
3.1
|
27.4
|
1.0
|
CE1
|
D:HIS41
|
3.2
|
28.5
|
1.0
|
CD2
|
D:HIS41
|
3.2
|
26.6
|
1.0
|
CHA
|
D:HEM242
|
3.5
|
31.5
|
1.0
|
CHC
|
D:HEM242
|
3.5
|
30.1
|
1.0
|
CHD
|
D:HEM242
|
3.5
|
29.6
|
1.0
|
CHB
|
D:HEM242
|
3.5
|
25.6
|
1.0
|
CE
|
D:MET160
|
3.7
|
26.6
|
1.0
|
CG
|
D:MET160
|
3.8
|
29.1
|
1.0
|
C3D
|
D:HEM242
|
4.2
|
30.9
|
1.0
|
C2C
|
D:HEM242
|
4.3
|
30.5
|
1.0
|
C3C
|
D:HEM242
|
4.3
|
31.1
|
1.0
|
C2D
|
D:HEM242
|
4.3
|
30.4
|
1.0
|
C2A
|
D:HEM242
|
4.3
|
26.8
|
1.0
|
C3A
|
D:HEM242
|
4.3
|
25.5
|
1.0
|
CB
|
D:MET160
|
4.3
|
29.9
|
1.0
|
C3B
|
D:HEM242
|
4.3
|
25.9
|
1.0
|
C2B
|
D:HEM242
|
4.3
|
25.9
|
1.0
|
ND1
|
D:HIS41
|
4.3
|
32.1
|
1.0
|
CG
|
D:HIS41
|
4.4
|
29.7
|
1.0
|
|
Reference:
L.Esser,
B.Quinn,
Y.F.Li,
M.Zhang,
M.Elberry,
L.Yu,
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ISSN: ISSN 0022-2836
PubMed: 15312779
DOI: 10.1016/J.JMB.2004.05.065
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