Iron in PDB 6uw2: Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51
Protein crystallography data
The structure of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51, PDB code: 6uw2
was solved by
V.Sharma,
L.M.Podust,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
127.13 /
2.92
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
117.980,
177.220,
181.520,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
20.9 /
29.1
|
Other elements in 6uw2:
The structure of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51
(pdb code 6uw2). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the
Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51, PDB code: 6uw2:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 6uw2
Go back to
Iron Binding Sites List in 6uw2
Iron binding site 1 out
of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe501
b:47.8
occ:1.00
|
FE
|
A:HEM501
|
0.0
|
47.8
|
1.0
|
|
ND
|
A:HEM501
|
1.9
|
47.0
|
1.0
|
|
NA
|
A:HEM501
|
2.0
|
46.9
|
1.0
|
|
NC
|
A:HEM501
|
2.1
|
47.0
|
1.0
|
|
NB
|
A:HEM501
|
2.1
|
42.8
|
1.0
|
|
NAN
|
A:CL6502
|
2.2
|
69.7
|
1.0
|
|
SG
|
A:CYS434
|
2.3
|
67.1
|
1.0
|
|
C4D
|
A:HEM501
|
2.9
|
47.8
|
1.0
|
|
C1D
|
A:HEM501
|
2.9
|
47.5
|
1.0
|
|
C1A
|
A:HEM501
|
3.0
|
45.5
|
1.0
|
|
C4C
|
A:HEM501
|
3.0
|
48.9
|
1.0
|
|
C4A
|
A:HEM501
|
3.1
|
45.3
|
1.0
|
|
C4B
|
A:HEM501
|
3.1
|
42.8
|
1.0
|
|
C1B
|
A:HEM501
|
3.1
|
43.0
|
1.0
|
|
C1C
|
A:HEM501
|
3.1
|
47.9
|
1.0
|
|
CAM
|
A:CL6502
|
3.1
|
74.1
|
1.0
|
|
CAQ
|
A:CL6502
|
3.3
|
71.1
|
1.0
|
|
CHA
|
A:HEM501
|
3.4
|
48.3
|
1.0
|
|
CHD
|
A:HEM501
|
3.4
|
45.2
|
1.0
|
|
CHB
|
A:HEM501
|
3.4
|
43.8
|
1.0
|
|
CHC
|
A:HEM501
|
3.4
|
45.2
|
1.0
|
|
CB
|
A:CYS434
|
3.5
|
66.2
|
1.0
|
|
CA
|
A:CYS434
|
4.2
|
63.5
|
1.0
|
|
C2D
|
A:HEM501
|
4.2
|
52.3
|
1.0
|
|
C3D
|
A:HEM501
|
4.2
|
52.5
|
1.0
|
|
C2A
|
A:HEM501
|
4.2
|
44.7
|
1.0
|
|
C3A
|
A:HEM501
|
4.3
|
44.5
|
1.0
|
|
C3C
|
A:HEM501
|
4.3
|
49.9
|
1.0
|
|
NAO
|
A:CL6502
|
4.3
|
74.3
|
1.0
|
|
C2C
|
A:HEM501
|
4.3
|
49.3
|
1.0
|
|
C2B
|
A:HEM501
|
4.3
|
44.0
|
1.0
|
|
C3B
|
A:HEM501
|
4.3
|
43.0
|
1.0
|
|
CAP
|
A:CL6502
|
4.4
|
73.6
|
1.0
|
|
N
|
A:MET435
|
4.8
|
61.4
|
1.0
|
|
N
|
A:GLY436
|
4.8
|
59.9
|
1.0
|
|
C
|
A:CYS434
|
4.9
|
63.3
|
1.0
|
|
Iron binding site 2 out
of 6 in 6uw2
Go back to
Iron Binding Sites List in 6uw2
Iron binding site 2 out
of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe501
b:52.0
occ:1.00
|
FE
|
B:HEM501
|
0.0
|
52.0
|
1.0
|
|
ND
|
B:HEM501
|
1.9
|
57.0
|
1.0
|
|
NA
|
B:HEM501
|
2.0
|
53.5
|
1.0
|
|
NC
|
B:HEM501
|
2.1
|
56.1
|
1.0
|
|
NB
|
B:HEM501
|
2.1
|
49.8
|
1.0
|
|
NAN
|
B:CL6502
|
2.1
|
46.6
|
1.0
|
|
SG
|
B:CYS434
|
2.2
|
53.0
|
1.0
|
|
C1D
|
B:HEM501
|
2.9
|
60.1
|
1.0
|
|
C4D
|
B:HEM501
|
2.9
|
57.9
|
1.0
|
|
C1A
|
B:HEM501
|
3.0
|
54.9
|
1.0
|
|
CAM
|
B:CL6502
|
3.0
|
47.0
|
1.0
|
|
C4A
|
B:HEM501
|
3.0
|
54.9
|
1.0
|
|
C4B
|
B:HEM501
|
3.1
|
48.9
|
1.0
|
|
C1B
|
B:HEM501
|
3.1
|
51.8
|
1.0
|
|
C4C
|
B:HEM501
|
3.1
|
58.4
|
1.0
|
|
C1C
|
B:HEM501
|
3.1
|
56.2
|
1.0
|
|
CAQ
|
B:CL6502
|
3.2
|
48.6
|
1.0
|
|
CB
|
B:CYS434
|
3.3
|
56.8
|
1.0
|
|
CHA
|
B:HEM501
|
3.4
|
57.5
|
1.0
|
|
CHD
|
B:HEM501
|
3.4
|
60.6
|
1.0
|
|
CHC
|
B:HEM501
|
3.4
|
54.7
|
1.0
|
|
CHB
|
B:HEM501
|
3.5
|
52.1
|
1.0
|
|
CA
|
B:CYS434
|
3.9
|
59.0
|
1.0
|
|
C2D
|
B:HEM501
|
4.2
|
59.6
|
1.0
|
|
NAO
|
B:CL6502
|
4.2
|
51.8
|
1.0
|
|
C3D
|
B:HEM501
|
4.2
|
59.3
|
1.0
|
|
C2A
|
B:HEM501
|
4.2
|
53.2
|
1.0
|
|
C3A
|
B:HEM501
|
4.2
|
56.2
|
1.0
|
|
C2C
|
B:HEM501
|
4.3
|
57.3
|
1.0
|
|
CAP
|
B:CL6502
|
4.3
|
51.2
|
1.0
|
|
C2B
|
B:HEM501
|
4.3
|
49.3
|
1.0
|
|
C3C
|
B:HEM501
|
4.3
|
58.8
|
1.0
|
|
C3B
|
B:HEM501
|
4.3
|
47.2
|
1.0
|
|
C
|
B:CYS434
|
4.7
|
59.2
|
1.0
|
|
N
|
B:GLY436
|
4.7
|
58.1
|
1.0
|
|
N
|
B:MET435
|
4.7
|
59.8
|
1.0
|
|
Iron binding site 3 out
of 6 in 6uw2
Go back to
Iron Binding Sites List in 6uw2
Iron binding site 3 out
of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe501
b:61.3
occ:1.00
|
FE
|
C:HEM501
|
0.0
|
61.3
|
1.0
|
|
ND
|
C:HEM501
|
1.9
|
62.2
|
1.0
|
|
NA
|
C:HEM501
|
2.0
|
54.9
|
1.0
|
|
NC
|
C:HEM501
|
2.1
|
53.5
|
1.0
|
|
NB
|
C:HEM501
|
2.1
|
50.0
|
1.0
|
|
NAN
|
C:CL6502
|
2.1
|
60.9
|
1.0
|
|
SG
|
C:CYS434
|
2.3
|
79.6
|
1.0
|
|
C1D
|
C:HEM501
|
2.9
|
62.4
|
1.0
|
|
C4D
|
C:HEM501
|
2.9
|
62.3
|
1.0
|
|
C4A
|
C:HEM501
|
3.0
|
55.3
|
1.0
|
|
C1A
|
C:HEM501
|
3.0
|
56.2
|
1.0
|
|
C4B
|
C:HEM501
|
3.0
|
52.1
|
1.0
|
|
C1B
|
C:HEM501
|
3.0
|
50.8
|
1.0
|
|
CAQ
|
C:CL6502
|
3.0
|
61.0
|
1.0
|
|
C4C
|
C:HEM501
|
3.1
|
54.0
|
1.0
|
|
C1C
|
C:HEM501
|
3.1
|
55.3
|
1.0
|
|
CAM
|
C:CL6502
|
3.1
|
60.9
|
1.0
|
|
CHA
|
C:HEM501
|
3.4
|
59.8
|
1.0
|
|
CHD
|
C:HEM501
|
3.4
|
55.9
|
1.0
|
|
CHB
|
C:HEM501
|
3.4
|
53.2
|
1.0
|
|
CHC
|
C:HEM501
|
3.4
|
53.0
|
1.0
|
|
CB
|
C:CYS434
|
3.5
|
72.9
|
1.0
|
|
C2D
|
C:HEM501
|
4.2
|
66.7
|
1.0
|
|
C3D
|
C:HEM501
|
4.2
|
66.8
|
1.0
|
|
NAO
|
C:CL6502
|
4.2
|
65.0
|
1.0
|
|
CAP
|
C:CL6502
|
4.2
|
64.3
|
1.0
|
|
C3A
|
C:HEM501
|
4.2
|
55.0
|
1.0
|
|
C2A
|
C:HEM501
|
4.2
|
56.2
|
1.0
|
|
C2B
|
C:HEM501
|
4.2
|
51.1
|
1.0
|
|
C2C
|
C:HEM501
|
4.2
|
58.3
|
1.0
|
|
C3C
|
C:HEM501
|
4.3
|
56.2
|
1.0
|
|
CA
|
C:CYS434
|
4.3
|
74.5
|
1.0
|
|
C3B
|
C:HEM501
|
4.3
|
51.6
|
1.0
|
|
N
|
C:GLY436
|
4.9
|
79.1
|
1.0
|
|
C
|
C:CYS434
|
4.9
|
80.2
|
1.0
|
|
N
|
C:MET435
|
4.9
|
81.6
|
1.0
|
|
Iron binding site 4 out
of 6 in 6uw2
Go back to
Iron Binding Sites List in 6uw2
Iron binding site 4 out
of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe501
b:51.9
occ:1.00
|
FE
|
D:HEM501
|
0.0
|
51.9
|
1.0
|
|
ND
|
D:HEM501
|
1.9
|
53.0
|
1.0
|
|
NA
|
D:HEM501
|
2.0
|
51.3
|
1.0
|
|
NC
|
D:HEM501
|
2.1
|
56.7
|
1.0
|
|
NB
|
D:HEM501
|
2.1
|
51.6
|
1.0
|
|
NAN
|
D:CL6502
|
2.1
|
76.2
|
1.0
|
|
SG
|
D:CYS434
|
2.1
|
60.2
|
1.0
|
|
C1D
|
D:HEM501
|
2.9
|
56.3
|
1.0
|
|
C4D
|
D:HEM501
|
3.0
|
52.4
|
1.0
|
|
CAM
|
D:CL6502
|
3.0
|
73.5
|
1.0
|
|
C1A
|
D:HEM501
|
3.0
|
50.3
|
1.0
|
|
C4A
|
D:HEM501
|
3.0
|
51.7
|
1.0
|
|
C4C
|
D:HEM501
|
3.0
|
61.2
|
1.0
|
|
C1B
|
D:HEM501
|
3.1
|
54.5
|
1.0
|
|
C4B
|
D:HEM501
|
3.1
|
51.9
|
1.0
|
|
C1C
|
D:HEM501
|
3.1
|
57.0
|
1.0
|
|
CAQ
|
D:CL6502
|
3.2
|
74.2
|
1.0
|
|
CHD
|
D:HEM501
|
3.4
|
60.6
|
1.0
|
|
CHA
|
D:HEM501
|
3.4
|
51.0
|
1.0
|
|
CB
|
D:CYS434
|
3.4
|
62.3
|
1.0
|
|
CHB
|
D:HEM501
|
3.4
|
52.4
|
1.0
|
|
CHC
|
D:HEM501
|
3.5
|
54.1
|
1.0
|
|
CA
|
D:CYS434
|
4.1
|
61.4
|
1.0
|
|
NAO
|
D:CL6502
|
4.1
|
74.7
|
1.0
|
|
C2D
|
D:HEM501
|
4.2
|
60.3
|
1.0
|
|
C3A
|
D:HEM501
|
4.2
|
55.1
|
1.0
|
|
C3D
|
D:HEM501
|
4.2
|
57.0
|
1.0
|
|
C2A
|
D:HEM501
|
4.2
|
53.3
|
1.0
|
|
CAP
|
D:CL6502
|
4.3
|
76.4
|
1.0
|
|
C3C
|
D:HEM501
|
4.3
|
60.2
|
1.0
|
|
C2C
|
D:HEM501
|
4.3
|
59.1
|
1.0
|
|
C2B
|
D:HEM501
|
4.3
|
55.7
|
1.0
|
|
C3B
|
D:HEM501
|
4.3
|
56.1
|
1.0
|
|
C
|
D:CYS434
|
4.9
|
61.6
|
1.0
|
|
N
|
D:GLY436
|
5.0
|
66.1
|
1.0
|
|
Iron binding site 5 out
of 6 in 6uw2
Go back to
Iron Binding Sites List in 6uw2
Iron binding site 5 out
of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe501
b:59.8
occ:1.00
|
FE
|
E:HEM501
|
0.0
|
59.8
|
1.0
|
|
ND
|
E:HEM501
|
1.9
|
62.7
|
1.0
|
|
NA
|
E:HEM501
|
2.0
|
57.9
|
1.0
|
|
NC
|
E:HEM501
|
2.1
|
58.3
|
1.0
|
|
NB
|
E:HEM501
|
2.1
|
57.1
|
1.0
|
|
NAN
|
E:CL6502
|
2.1
|
77.5
|
1.0
|
|
SG
|
E:CYS434
|
2.4
|
94.5
|
1.0
|
|
C1D
|
E:HEM501
|
3.0
|
62.5
|
1.0
|
|
C4D
|
E:HEM501
|
3.0
|
59.3
|
1.0
|
|
C1A
|
E:HEM501
|
3.0
|
58.5
|
1.0
|
|
C4A
|
E:HEM501
|
3.0
|
57.3
|
1.0
|
|
C1B
|
E:HEM501
|
3.0
|
58.3
|
1.0
|
|
C4B
|
E:HEM501
|
3.0
|
59.8
|
1.0
|
|
C4C
|
E:HEM501
|
3.1
|
61.3
|
1.0
|
|
CAM
|
E:CL6502
|
3.1
|
76.1
|
1.0
|
|
C1C
|
E:HEM501
|
3.1
|
60.6
|
1.0
|
|
CAQ
|
E:CL6502
|
3.2
|
81.4
|
1.0
|
|
CHA
|
E:HEM501
|
3.4
|
59.2
|
1.0
|
|
CHB
|
E:HEM501
|
3.4
|
58.4
|
1.0
|
|
CHD
|
E:HEM501
|
3.4
|
61.0
|
1.0
|
|
CHC
|
E:HEM501
|
3.4
|
61.8
|
1.0
|
|
CB
|
E:CYS434
|
3.4
|
83.9
|
1.0
|
|
CA
|
E:CYS434
|
4.1
|
78.1
|
1.0
|
|
C2A
|
E:HEM501
|
4.2
|
59.9
|
1.0
|
|
C3A
|
E:HEM501
|
4.2
|
59.2
|
1.0
|
|
NAO
|
E:CL6502
|
4.2
|
75.4
|
1.0
|
|
C2D
|
E:HEM501
|
4.2
|
61.5
|
1.0
|
|
C3D
|
E:HEM501
|
4.2
|
59.4
|
1.0
|
|
C2B
|
E:HEM501
|
4.3
|
60.4
|
1.0
|
|
C2C
|
E:HEM501
|
4.3
|
64.2
|
1.0
|
|
C3C
|
E:HEM501
|
4.3
|
65.5
|
1.0
|
|
CAP
|
E:CL6502
|
4.3
|
78.5
|
1.0
|
|
C3B
|
E:HEM501
|
4.3
|
60.9
|
1.0
|
|
N
|
E:GLY436
|
4.8
|
70.4
|
1.0
|
|
N
|
E:MET435
|
4.9
|
68.1
|
1.0
|
|
C
|
E:CYS434
|
5.0
|
72.5
|
1.0
|
|
Iron binding site 6 out
of 6 in 6uw2
Go back to
Iron Binding Sites List in 6uw2
Iron binding site 6 out
of 6 in the Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Clotrimazole Bound Complex of Acanthamoeba Castellanii CYP51 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe501
b:70.6
occ:1.00
|
FE
|
F:HEM501
|
0.0
|
70.6
|
1.0
|
|
ND
|
F:HEM501
|
1.9
|
74.0
|
1.0
|
|
NA
|
F:HEM501
|
2.0
|
76.7
|
1.0
|
|
NC
|
F:HEM501
|
2.1
|
73.2
|
1.0
|
|
NB
|
F:HEM501
|
2.1
|
69.2
|
1.0
|
|
NAN
|
F:CL6502
|
2.2
|
64.5
|
1.0
|
|
SG
|
F:CYS434
|
2.5
|
80.2
|
1.0
|
|
C1D
|
F:HEM501
|
2.9
|
73.1
|
1.0
|
|
C4D
|
F:HEM501
|
2.9
|
73.9
|
1.0
|
|
C4C
|
F:HEM501
|
3.0
|
76.0
|
1.0
|
|
C1A
|
F:HEM501
|
3.0
|
74.5
|
1.0
|
|
C4A
|
F:HEM501
|
3.0
|
75.0
|
1.0
|
|
C1B
|
F:HEM501
|
3.0
|
72.7
|
1.0
|
|
C4B
|
F:HEM501
|
3.1
|
71.7
|
1.0
|
|
CAM
|
F:CL6502
|
3.1
|
64.7
|
1.0
|
|
C1C
|
F:HEM501
|
3.1
|
74.6
|
1.0
|
|
CAQ
|
F:CL6502
|
3.2
|
62.8
|
1.0
|
|
CHD
|
F:HEM501
|
3.3
|
74.3
|
1.0
|
|
CHA
|
F:HEM501
|
3.4
|
73.4
|
1.0
|
|
CHB
|
F:HEM501
|
3.4
|
74.8
|
1.0
|
|
CHC
|
F:HEM501
|
3.5
|
74.1
|
1.0
|
|
CB
|
F:CYS434
|
3.7
|
78.4
|
1.0
|
|
C2D
|
F:HEM501
|
4.2
|
75.5
|
1.0
|
|
C3D
|
F:HEM501
|
4.2
|
74.6
|
1.0
|
|
NAO
|
F:CL6502
|
4.2
|
69.4
|
1.0
|
|
C3A
|
F:HEM501
|
4.2
|
72.6
|
1.0
|
|
C2A
|
F:HEM501
|
4.3
|
74.0
|
1.0
|
|
C3C
|
F:HEM501
|
4.3
|
77.5
|
1.0
|
|
C2C
|
F:HEM501
|
4.3
|
77.6
|
1.0
|
|
C2B
|
F:HEM501
|
4.3
|
72.8
|
1.0
|
|
CA
|
F:CYS434
|
4.3
|
78.7
|
1.0
|
|
C3B
|
F:HEM501
|
4.3
|
70.2
|
1.0
|
|
CAP
|
F:CL6502
|
4.3
|
64.7
|
1.0
|
|
N
|
F:GLY436
|
4.7
|
71.2
|
1.0
|
|
N
|
F:MET435
|
4.9
|
89.6
|
1.0
|
|
Reference:
V.Sharma,
B.Shing,
L.Hernandez-Alvarez,
A.Debnath,
L.M.Podust.
Domain-Swap Dimerization of Acanthamoeba Castellanii CYP51 and A Unique Mechanism of Inactivation By Isavuconazole. Mol.Pharmacol. V. 98 770 2020.
ISSN: ESSN 1521-0111
PubMed: 33008918
DOI: 10.1124/MOLPHARM.120.000092
Page generated: Wed Aug 7 12:57:14 2024
|
