Iron in PDB 7xmb: Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113
Enzymatic activity of Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113
All present enzymatic activity of Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113:
7.1.1.9;
Protein crystallography data
The structure of Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113, PDB code: 7xmb
was solved by
Y.Nishida,
K.Shinzawa-Itoh,
N.Mizuno,
T.Kumasaka,
S.Yoshikawa,
T.Tsukihara,
Y.Shintani,
S.Takashima,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.98 /
2.20
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
182.097,
204.337,
177.933,
90,
90,
90
|
R / Rfree (%)
|
17.8 /
20.4
|
Other elements in 7xmb:
The structure of Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113 also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113
(pdb code 7xmb). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the
Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113, PDB code: 7xmb:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 7xmb
Go back to
Iron Binding Sites List in 7xmb
Iron binding site 1 out
of 4 in the Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113
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 Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe601
b:23.7
occ:1.00
|
FE
|
A:HEA601
|
0.0
|
23.7
|
1.0
|
NE2
|
A:HIS378
|
2.0
|
23.4
|
1.0
|
NE2
|
A:HIS61
|
2.0
|
19.8
|
1.0
|
NC
|
A:HEA601
|
2.0
|
25.7
|
1.0
|
ND
|
A:HEA601
|
2.0
|
28.2
|
1.0
|
NA
|
A:HEA601
|
2.0
|
31.9
|
1.0
|
NB
|
A:HEA601
|
2.0
|
32.4
|
1.0
|
CE1
|
A:HIS378
|
2.9
|
26.7
|
1.0
|
CD2
|
A:HIS61
|
3.0
|
17.8
|
1.0
|
CE1
|
A:HIS61
|
3.0
|
23.0
|
1.0
|
C4C
|
A:HEA601
|
3.0
|
32.4
|
1.0
|
C1B
|
A:HEA601
|
3.0
|
29.5
|
1.0
|
C1D
|
A:HEA601
|
3.0
|
31.7
|
1.0
|
C1C
|
A:HEA601
|
3.0
|
24.9
|
1.0
|
C4D
|
A:HEA601
|
3.0
|
34.2
|
1.0
|
C1A
|
A:HEA601
|
3.0
|
31.7
|
1.0
|
C4A
|
A:HEA601
|
3.0
|
31.6
|
1.0
|
C4B
|
A:HEA601
|
3.0
|
27.7
|
1.0
|
CD2
|
A:HIS378
|
3.1
|
16.5
|
1.0
|
CHB
|
A:HEA601
|
3.4
|
24.3
|
1.0
|
CHA
|
A:HEA601
|
3.4
|
21.5
|
1.0
|
CHD
|
A:HEA601
|
3.5
|
22.4
|
1.0
|
CHC
|
A:HEA601
|
3.5
|
17.3
|
1.0
|
ND1
|
A:HIS378
|
4.0
|
20.6
|
1.0
|
ND1
|
A:HIS61
|
4.1
|
20.5
|
1.0
|
CG
|
A:HIS61
|
4.1
|
19.4
|
1.0
|
CG
|
A:HIS378
|
4.2
|
24.7
|
1.0
|
C2C
|
A:HEA601
|
4.2
|
31.0
|
1.0
|
C2D
|
A:HEA601
|
4.2
|
27.4
|
1.0
|
C2B
|
A:HEA601
|
4.2
|
23.2
|
1.0
|
C3C
|
A:HEA601
|
4.2
|
35.4
|
1.0
|
C3D
|
A:HEA601
|
4.2
|
40.7
|
1.0
|
C3A
|
A:HEA601
|
4.2
|
27.8
|
1.0
|
C2A
|
A:HEA601
|
4.2
|
34.5
|
1.0
|
C3B
|
A:HEA601
|
4.2
|
23.5
|
1.0
|
OG
|
A:SER382
|
4.6
|
68.8
|
0.2
|
CE1
|
A:PHE377
|
4.9
|
25.2
|
1.0
|
|
Iron binding site 2 out
of 4 in 7xmb
Go back to
Iron Binding Sites List in 7xmb
Iron binding site 2 out
of 4 in the Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113
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 Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe602
b:21.1
occ:1.00
|
FE
|
A:HEA602
|
0.0
|
21.1
|
1.0
|
NE2
|
A:HIS376
|
2.0
|
27.4
|
1.0
|
NC
|
A:HEA602
|
2.0
|
20.5
|
1.0
|
ND
|
A:HEA602
|
2.0
|
18.1
|
1.0
|
NB
|
A:HEA602
|
2.0
|
21.2
|
1.0
|
NA
|
A:HEA602
|
2.0
|
22.7
|
1.0
|
O1
|
A:PER606
|
2.7
|
54.5
|
1.0
|
CE1
|
A:HIS376
|
2.9
|
31.5
|
1.0
|
C1C
|
A:HEA602
|
3.0
|
37.6
|
1.0
|
C4D
|
A:HEA602
|
3.0
|
21.9
|
1.0
|
C1B
|
A:HEA602
|
3.0
|
36.1
|
1.0
|
C4A
|
A:HEA602
|
3.0
|
24.8
|
1.0
|
C1A
|
A:HEA602
|
3.0
|
22.9
|
1.0
|
C4C
|
A:HEA602
|
3.0
|
21.4
|
1.0
|
C4B
|
A:HEA602
|
3.0
|
24.3
|
1.0
|
C1D
|
A:HEA602
|
3.0
|
30.2
|
1.0
|
CD2
|
A:HIS376
|
3.1
|
34.9
|
1.0
|
CHA
|
A:HEA602
|
3.5
|
16.5
|
1.0
|
CHB
|
A:HEA602
|
3.5
|
24.4
|
1.0
|
CHC
|
A:HEA602
|
3.5
|
18.0
|
1.0
|
CHD
|
A:HEA602
|
3.5
|
21.4
|
1.0
|
O2
|
A:PER606
|
3.8
|
46.0
|
1.0
|
ND1
|
A:HIS376
|
4.1
|
22.0
|
1.0
|
CG
|
A:HIS376
|
4.2
|
20.7
|
1.0
|
C2C
|
A:HEA602
|
4.2
|
32.4
|
1.0
|
C2B
|
A:HEA602
|
4.2
|
20.9
|
1.0
|
C3D
|
A:HEA602
|
4.2
|
32.0
|
1.0
|
C3A
|
A:HEA602
|
4.2
|
18.5
|
1.0
|
C2A
|
A:HEA602
|
4.2
|
36.8
|
1.0
|
C3C
|
A:HEA602
|
4.2
|
16.0
|
1.0
|
C3B
|
A:HEA602
|
4.2
|
28.1
|
1.0
|
C2D
|
A:HEA602
|
4.2
|
24.1
|
1.0
|
CG1
|
A:VAL380
|
4.8
|
20.8
|
0.2
|
CU
|
A:CU603
|
5.0
|
19.6
|
1.0
|
|
Iron binding site 3 out
of 4 in 7xmb
Go back to
Iron Binding Sites List in 7xmb
Iron binding site 3 out
of 4 in the Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113
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 Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
N:Fe601
b:25.0
occ:1.00
|
FE
|
N:HEA601
|
0.0
|
25.0
|
1.0
|
NE2
|
N:HIS378
|
2.0
|
22.7
|
1.0
|
NE2
|
N:HIS61
|
2.0
|
22.4
|
1.0
|
NC
|
N:HEA601
|
2.0
|
31.0
|
1.0
|
ND
|
N:HEA601
|
2.0
|
33.5
|
1.0
|
NB
|
N:HEA601
|
2.0
|
31.0
|
1.0
|
NA
|
N:HEA601
|
2.0
|
25.5
|
1.0
|
CE1
|
N:HIS378
|
2.9
|
32.9
|
1.0
|
CE1
|
N:HIS61
|
3.0
|
29.5
|
1.0
|
CD2
|
N:HIS61
|
3.0
|
30.5
|
1.0
|
C1B
|
N:HEA601
|
3.0
|
32.2
|
1.0
|
C4C
|
N:HEA601
|
3.0
|
43.3
|
1.0
|
C4D
|
N:HEA601
|
3.0
|
33.1
|
1.0
|
C4A
|
N:HEA601
|
3.0
|
37.3
|
1.0
|
C1C
|
N:HEA601
|
3.0
|
43.6
|
1.0
|
C1D
|
N:HEA601
|
3.0
|
40.2
|
1.0
|
C1A
|
N:HEA601
|
3.0
|
30.8
|
1.0
|
C4B
|
N:HEA601
|
3.0
|
41.9
|
1.0
|
CD2
|
N:HIS378
|
3.1
|
20.5
|
1.0
|
CHB
|
N:HEA601
|
3.4
|
22.9
|
1.0
|
CHA
|
N:HEA601
|
3.4
|
21.8
|
1.0
|
CHD
|
N:HEA601
|
3.5
|
26.4
|
1.0
|
CHC
|
N:HEA601
|
3.5
|
25.8
|
1.0
|
ND1
|
N:HIS378
|
4.0
|
19.8
|
1.0
|
ND1
|
N:HIS61
|
4.1
|
21.1
|
1.0
|
CG
|
N:HIS61
|
4.1
|
25.8
|
1.0
|
CG
|
N:HIS378
|
4.2
|
31.5
|
1.0
|
C2C
|
N:HEA601
|
4.2
|
31.7
|
1.0
|
C2D
|
N:HEA601
|
4.2
|
40.6
|
1.0
|
C3D
|
N:HEA601
|
4.2
|
30.1
|
1.0
|
C2B
|
N:HEA601
|
4.2
|
40.7
|
1.0
|
C3A
|
N:HEA601
|
4.2
|
24.1
|
1.0
|
C3C
|
N:HEA601
|
4.2
|
32.7
|
1.0
|
C3B
|
N:HEA601
|
4.2
|
33.5
|
1.0
|
C2A
|
N:HEA601
|
4.2
|
30.1
|
1.0
|
OG
|
N:SER382
|
4.6
|
42.0
|
0.2
|
CE1
|
N:PHE377
|
4.9
|
25.7
|
1.0
|
|
Iron binding site 4 out
of 4 in 7xmb
Go back to
Iron Binding Sites List in 7xmb
Iron binding site 4 out
of 4 in the Crystal Structure of Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113
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 Bovine Heart Cytochrome C Oxidase, the Structure Complexed with An Allosteric Inhibitor T113 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
N:Fe602
b:22.6
occ:1.00
|
FE
|
N:HEA602
|
0.0
|
22.6
|
1.0
|
NE2
|
N:HIS376
|
2.0
|
28.3
|
1.0
|
NC
|
N:HEA602
|
2.0
|
22.9
|
1.0
|
ND
|
N:HEA602
|
2.0
|
24.7
|
1.0
|
NA
|
N:HEA602
|
2.0
|
23.1
|
1.0
|
NB
|
N:HEA602
|
2.0
|
20.6
|
1.0
|
O1
|
N:PER606
|
2.7
|
61.2
|
1.0
|
CE1
|
N:HIS376
|
2.9
|
33.7
|
1.0
|
C1C
|
N:HEA602
|
3.0
|
38.8
|
1.0
|
C4D
|
N:HEA602
|
3.0
|
17.8
|
1.0
|
C1B
|
N:HEA602
|
3.0
|
34.1
|
1.0
|
C1A
|
N:HEA602
|
3.0
|
23.4
|
1.0
|
C4A
|
N:HEA602
|
3.0
|
28.7
|
1.0
|
C4B
|
N:HEA602
|
3.0
|
22.6
|
1.0
|
C1D
|
N:HEA602
|
3.0
|
29.4
|
1.0
|
C4C
|
N:HEA602
|
3.0
|
31.9
|
1.0
|
CD2
|
N:HIS376
|
3.1
|
30.8
|
1.0
|
CHA
|
N:HEA602
|
3.5
|
19.6
|
1.0
|
CHC
|
N:HEA602
|
3.5
|
21.7
|
1.0
|
CHB
|
N:HEA602
|
3.5
|
22.1
|
1.0
|
CHD
|
N:HEA602
|
3.5
|
23.3
|
1.0
|
O2
|
N:PER606
|
3.5
|
50.4
|
1.0
|
ND1
|
N:HIS376
|
4.1
|
22.4
|
1.0
|
CG
|
N:HIS376
|
4.2
|
19.0
|
1.0
|
C2C
|
N:HEA602
|
4.2
|
31.0
|
1.0
|
C2B
|
N:HEA602
|
4.2
|
17.4
|
1.0
|
C3D
|
N:HEA602
|
4.2
|
41.6
|
1.0
|
C3A
|
N:HEA602
|
4.2
|
17.3
|
1.0
|
C2A
|
N:HEA602
|
4.2
|
32.8
|
1.0
|
C2D
|
N:HEA602
|
4.2
|
20.2
|
1.0
|
C3C
|
N:HEA602
|
4.2
|
30.8
|
1.0
|
C3B
|
N:HEA602
|
4.2
|
20.3
|
1.0
|
CG1
|
N:VAL380
|
4.8
|
20.9
|
0.2
|
CU
|
N:CU603
|
5.0
|
20.8
|
1.0
|
|
Reference:
Y.Nishida,
S.Yanagisawa,
R.Morita,
H.Shigematsu,
K.Shinzawa-Itoh,
H.Yuki,
S.Ogasawara,
K.Shimuta,
T.Iwamoto,
C.Nakabayashi,
W.Matsumura,
H.Kato,
C.Gopalasingam,
T.Nagao,
T.Qaqorh,
Y.Takahashi,
S.Yamazaki,
K.Kamiya,
R.Harada,
N.Mizuno,
H.Takahashi,
Y.Akeda,
M.Ohnishi,
Y.Ishii,
T.Kumasaka,
T.Murata,
K.Muramoto,
T.Tosha,
Y.Shiro,
T.Honma,
Y.Shigeta,
M.Kubo,
S.Takashima,
Y.Shintani.
Identifying Antibiotics Based on Structural Differences in the Conserved Allostery From Mitochondrial Heme-Copper Oxidases. Nat Commun V. 13 7591 2022.
ISSN: ESSN 2041-1723
PubMed: 36481732
DOI: 10.1038/S41467-022-34771-Y
Page generated: Fri Aug 9 11:02:45 2024
|