Iron in PDB 7zxd: Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor
Enzymatic activity of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor
All present enzymatic activity of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor:
1.14.15.29;
Protein crystallography data
The structure of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor, PDB code: 7zxd
was solved by
M.Snee,
M.Katariya,
C.Levy,
D.Leys,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.91 /
2.09
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
137.237,
69.218,
144.14,
90,
94.35,
90
|
R / Rfree (%)
|
19.6 /
21.9
|
Other elements in 7zxd:
The structure of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor
(pdb code 7zxd). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the
Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor, PDB code: 7zxd:
Jump to Iron binding site number:
1;
2;
3;
Iron binding site 1 out
of 3 in 7zxd
Go back to
Iron Binding Sites List in 7zxd
Iron binding site 1 out
of 3 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor
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 CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe503
b:23.6
occ:1.00
|
FE
|
A:HEM503
|
0.0
|
23.6
|
1.0
|
NB
|
A:HEM503
|
2.0
|
19.5
|
1.0
|
ND
|
A:HEM503
|
2.0
|
24.4
|
1.0
|
NC
|
A:HEM503
|
2.0
|
20.2
|
1.0
|
NA
|
A:HEM503
|
2.1
|
21.3
|
1.0
|
O
|
A:HOH605
|
2.3
|
28.7
|
1.0
|
SG
|
A:CYS377
|
2.4
|
22.6
|
1.0
|
C1D
|
A:HEM503
|
3.0
|
23.7
|
1.0
|
C1B
|
A:HEM503
|
3.0
|
19.2
|
1.0
|
C4C
|
A:HEM503
|
3.1
|
23.0
|
1.0
|
C4B
|
A:HEM503
|
3.1
|
20.8
|
1.0
|
C4A
|
A:HEM503
|
3.1
|
20.7
|
1.0
|
C4D
|
A:HEM503
|
3.1
|
24.4
|
1.0
|
C1C
|
A:HEM503
|
3.1
|
22.5
|
1.0
|
C1A
|
A:HEM503
|
3.1
|
19.9
|
1.0
|
CB
|
A:CYS377
|
3.4
|
20.9
|
1.0
|
CHD
|
A:HEM503
|
3.4
|
22.8
|
1.0
|
CHB
|
A:HEM503
|
3.4
|
19.1
|
1.0
|
CHC
|
A:HEM503
|
3.4
|
22.1
|
1.0
|
CHA
|
A:HEM503
|
3.5
|
23.6
|
1.0
|
N14
|
A:KB9502
|
4.0
|
37.5
|
1.0
|
CA
|
A:CYS377
|
4.1
|
24.9
|
1.0
|
O
|
A:ALA268
|
4.1
|
29.8
|
1.0
|
C2D
|
A:HEM503
|
4.3
|
25.5
|
1.0
|
C2B
|
A:HEM503
|
4.3
|
20.4
|
1.0
|
C3D
|
A:HEM503
|
4.3
|
25.6
|
1.0
|
C3B
|
A:HEM503
|
4.3
|
19.2
|
1.0
|
C3C
|
A:HEM503
|
4.3
|
20.8
|
1.0
|
C3A
|
A:HEM503
|
4.3
|
19.4
|
1.0
|
C2C
|
A:HEM503
|
4.3
|
25.2
|
1.0
|
C2A
|
A:HEM503
|
4.3
|
22.5
|
1.0
|
C15
|
A:KB9502
|
4.7
|
37.4
|
1.0
|
CB
|
A:ALA268
|
4.7
|
32.3
|
1.0
|
C
|
A:CYS377
|
4.8
|
27.3
|
1.0
|
C13
|
A:KB9502
|
4.9
|
30.9
|
1.0
|
N
|
A:GLY379
|
4.9
|
26.3
|
1.0
|
C
|
A:ALA268
|
4.9
|
27.5
|
1.0
|
N
|
A:ILE378
|
5.0
|
26.0
|
1.0
|
|
Iron binding site 2 out
of 3 in 7zxd
Go back to
Iron Binding Sites List in 7zxd
Iron binding site 2 out
of 3 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor
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 CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe502
b:46.2
occ:1.00
|
FE
|
B:HEM502
|
0.0
|
46.2
|
1.0
|
NB
|
B:HEM502
|
2.0
|
42.3
|
1.0
|
ND
|
B:HEM502
|
2.0
|
44.5
|
1.0
|
NC
|
B:HEM502
|
2.0
|
45.4
|
1.0
|
NA
|
B:HEM502
|
2.1
|
43.0
|
1.0
|
O
|
B:HOH611
|
2.5
|
49.7
|
1.0
|
SG
|
B:CYS377
|
2.6
|
52.9
|
1.0
|
C1B
|
B:HEM502
|
3.0
|
40.2
|
1.0
|
C1D
|
B:HEM502
|
3.0
|
48.7
|
1.0
|
C4A
|
B:HEM502
|
3.1
|
42.8
|
1.0
|
C4C
|
B:HEM502
|
3.1
|
48.8
|
1.0
|
C4B
|
B:HEM502
|
3.1
|
45.5
|
1.0
|
C4D
|
B:HEM502
|
3.1
|
48.3
|
1.0
|
C1C
|
B:HEM502
|
3.1
|
49.5
|
1.0
|
C1A
|
B:HEM502
|
3.1
|
50.1
|
1.0
|
CB
|
B:CYS377
|
3.3
|
49.7
|
1.0
|
CHB
|
B:HEM502
|
3.4
|
41.1
|
1.0
|
CHD
|
B:HEM502
|
3.4
|
49.2
|
1.0
|
CHC
|
B:HEM502
|
3.4
|
47.6
|
1.0
|
CHA
|
B:HEM502
|
3.4
|
45.6
|
1.0
|
CA
|
B:CYS377
|
4.2
|
53.6
|
1.0
|
C2B
|
B:HEM502
|
4.3
|
42.9
|
1.0
|
C2D
|
B:HEM502
|
4.3
|
54.8
|
1.0
|
C3D
|
B:HEM502
|
4.3
|
50.3
|
1.0
|
C3B
|
B:HEM502
|
4.3
|
40.2
|
1.0
|
C3A
|
B:HEM502
|
4.3
|
48.0
|
1.0
|
C3C
|
B:HEM502
|
4.3
|
51.3
|
1.0
|
C2A
|
B:HEM502
|
4.3
|
48.0
|
1.0
|
C2C
|
B:HEM502
|
4.3
|
48.8
|
1.0
|
O
|
B:ALA268
|
4.4
|
54.4
|
1.0
|
N14
|
B:KB9501
|
4.4
|
58.8
|
1.0
|
CB
|
B:ALA268
|
4.7
|
50.9
|
1.0
|
C13
|
B:KB9501
|
4.9
|
62.4
|
1.0
|
C
|
B:CYS377
|
4.9
|
49.6
|
1.0
|
C
|
B:ALA268
|
4.9
|
49.0
|
1.0
|
N
|
B:GLY379
|
4.9
|
48.8
|
1.0
|
|
Iron binding site 3 out
of 3 in 7zxd
Go back to
Iron Binding Sites List in 7zxd
Iron binding site 3 out
of 3 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor
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 CYP125 From Mycobacterium Tuberculosis in Complex with An Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe502
b:53.1
occ:1.00
|
FE
|
C:HEM502
|
0.0
|
53.1
|
1.0
|
ND
|
C:HEM502
|
2.0
|
55.0
|
1.0
|
NA
|
C:HEM502
|
2.0
|
52.7
|
1.0
|
NC
|
C:HEM502
|
2.0
|
50.7
|
1.0
|
NB
|
C:HEM502
|
2.1
|
56.3
|
1.0
|
O
|
C:HOH604
|
2.3
|
56.5
|
1.0
|
SG
|
C:CYS377
|
2.7
|
56.4
|
1.0
|
C1D
|
C:HEM502
|
3.0
|
56.8
|
1.0
|
C4A
|
C:HEM502
|
3.1
|
56.5
|
1.0
|
C4D
|
C:HEM502
|
3.1
|
58.7
|
1.0
|
C4C
|
C:HEM502
|
3.1
|
54.5
|
1.0
|
C1A
|
C:HEM502
|
3.1
|
55.2
|
1.0
|
C1C
|
C:HEM502
|
3.1
|
52.4
|
1.0
|
C1B
|
C:HEM502
|
3.1
|
53.4
|
1.0
|
C4B
|
C:HEM502
|
3.1
|
52.4
|
1.0
|
CHD
|
C:HEM502
|
3.4
|
51.9
|
1.0
|
CHB
|
C:HEM502
|
3.4
|
53.6
|
1.0
|
CHA
|
C:HEM502
|
3.4
|
58.8
|
1.0
|
CB
|
C:CYS377
|
3.4
|
54.6
|
1.0
|
CHC
|
C:HEM502
|
3.5
|
50.4
|
1.0
|
N14
|
C:KB9501
|
4.2
|
57.6
|
1.0
|
O
|
C:ALA268
|
4.2
|
56.3
|
1.0
|
CA
|
C:CYS377
|
4.2
|
58.0
|
1.0
|
C2D
|
C:HEM502
|
4.3
|
56.1
|
1.0
|
C3D
|
C:HEM502
|
4.3
|
62.3
|
1.0
|
C3A
|
C:HEM502
|
4.3
|
52.6
|
1.0
|
C3C
|
C:HEM502
|
4.3
|
52.4
|
1.0
|
C2C
|
C:HEM502
|
4.3
|
56.5
|
1.0
|
C2A
|
C:HEM502
|
4.3
|
56.8
|
1.0
|
C2B
|
C:HEM502
|
4.3
|
51.6
|
1.0
|
C3B
|
C:HEM502
|
4.3
|
53.4
|
1.0
|
C15
|
C:KB9501
|
4.8
|
56.9
|
1.0
|
CB
|
C:ALA268
|
4.8
|
58.3
|
1.0
|
C
|
C:ALA268
|
4.9
|
53.0
|
1.0
|
C
|
C:CYS377
|
5.0
|
59.5
|
1.0
|
|
Reference:
M.M.Katariya,
M.Snee,
R.B.Tunnicliffe,
M.E.Kavanagh,
H.I.M.Boshoff,
C.N.Amadi,
C.W.Levy,
A.W.Munro,
C.Abell,
D.Leys,
A.G.Coyne,
K.J.Mclean.
Structure Based Discovery of Inhibitors of CYP125 and CYP142 From Mycobacterium Tuberculosis. Chemistry 03868 2023.
ISSN: ISSN 0947-6539
PubMed: 36912255
DOI: 10.1002/CHEM.202203868
Page generated: Fri Aug 9 15:43:54 2024
|