Bromine in PDB 7qq7: Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg
Enzymatic activity of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg
All present enzymatic activity of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg:
1.14.15.28;
Protein crystallography data
The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg, PDB code: 7qq7
was solved by
M.Snee,
C.Levy,
M.Kavanagh,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
50.80 /
1.60
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
55.308,
65.191,
128.409,
90,
90,
90
|
R / Rfree (%)
|
16.4 /
18.3
|
Other elements in 7qq7:
The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg also contains other interesting chemical elements:
Bromine Binding Sites:
The binding sites of Bromine atom in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg
(pdb code 7qq7). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the
Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg, PDB code: 7qq7:
Jump to Bromine binding site number:
1;
2;
3;
Bromine binding site 1 out
of 3 in 7qq7
Go back to
Bromine Binding Sites List in 7qq7
Bromine binding site 1 out
of 3 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1604
b:22.5
occ:0.92
|
HG1
|
A:THR45
|
2.4
|
22.5
|
1.0
|
HB3
|
A:GLN47
|
3.1
|
24.6
|
1.0
|
OG1
|
A:THR45
|
3.2
|
18.8
|
1.0
|
HG21
|
A:THR45
|
3.3
|
22.2
|
1.0
|
HB3
|
A:PRO32
|
3.5
|
27.7
|
1.0
|
ND1
|
A:HIS291
|
3.6
|
19.5
|
1.0
|
HB2
|
A:PRO32
|
3.8
|
27.7
|
1.0
|
HG2
|
A:PRO32
|
3.8
|
26.7
|
1.0
|
HB
|
A:THR45
|
3.8
|
18.5
|
1.0
|
HB3
|
A:HIS291
|
3.8
|
25.1
|
1.0
|
HB2
|
A:ALA48
|
3.9
|
19.6
|
1.0
|
CB
|
A:THR45
|
3.9
|
15.4
|
1.0
|
CB
|
A:PRO32
|
4.0
|
23.1
|
1.0
|
CB
|
A:GLN47
|
4.0
|
20.5
|
1.0
|
H
|
A:ALA48
|
4.0
|
19.8
|
1.0
|
HG2
|
A:GLN47
|
4.0
|
23.0
|
1.0
|
CG2
|
A:THR45
|
4.0
|
18.5
|
1.0
|
CE1
|
A:HIS291
|
4.1
|
22.4
|
1.0
|
CG
|
A:HIS291
|
4.1
|
20.4
|
1.0
|
CG
|
A:PRO32
|
4.2
|
22.2
|
1.0
|
HE1
|
A:HIS291
|
4.2
|
26.9
|
1.0
|
HG3
|
A:PRO32
|
4.3
|
26.7
|
1.0
|
HB2
|
A:GLN47
|
4.3
|
24.6
|
1.0
|
CG
|
A:GLN47
|
4.4
|
19.2
|
1.0
|
N
|
A:ALA48
|
4.5
|
16.4
|
1.0
|
HG23
|
A:THR45
|
4.5
|
22.2
|
1.0
|
CB
|
A:HIS291
|
4.5
|
20.9
|
1.0
|
HG3
|
A:GLN47
|
4.6
|
23.0
|
1.0
|
HG22
|
A:THR45
|
4.7
|
22.2
|
1.0
|
CB
|
A:ALA48
|
4.7
|
16.3
|
1.0
|
NE2
|
A:HIS291
|
4.8
|
22.9
|
1.0
|
CD2
|
A:HIS291
|
4.8
|
16.4
|
1.0
|
H
|
A:GLN47
|
4.9
|
21.4
|
1.0
|
HB2
|
A:HIS291
|
5.0
|
25.1
|
1.0
|
O
|
A:HOH1811
|
5.0
|
18.8
|
1.0
|
HB3
|
A:ALA48
|
5.0
|
19.6
|
1.0
|
|
Bromine binding site 2 out
of 3 in 7qq7
Go back to
Bromine Binding Sites List in 7qq7
Bromine binding site 2 out
of 3 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1605
b:27.6
occ:0.69
|
HZ1
|
A:LYS102
|
2.5
|
35.0
|
1.0
|
HH21
|
A:ARG98
|
2.5
|
37.0
|
1.0
|
HB2
|
A:LEU201
|
3.0
|
23.9
|
1.0
|
HG2
|
A:MET141
|
3.1
|
27.6
|
1.0
|
O
|
A:HOH1783
|
3.1
|
33.7
|
1.0
|
HZ2
|
A:LYS102
|
3.2
|
35.0
|
1.0
|
HE3
|
A:MET141
|
3.2
|
33.5
|
1.0
|
NZ
|
A:LYS102
|
3.3
|
29.1
|
1.0
|
HA
|
A:LEU201
|
3.3
|
26.1
|
1.0
|
H
|
A:LEU201
|
3.3
|
30.7
|
1.0
|
N
|
A:LEU201
|
3.3
|
25.6
|
1.0
|
NH2
|
A:ARG98
|
3.4
|
30.8
|
1.0
|
HA
|
A:MET141
|
3.4
|
26.9
|
1.0
|
HA
|
A:ASP200
|
3.4
|
33.9
|
1.0
|
HB3
|
A:MET141
|
3.5
|
27.6
|
1.0
|
CA
|
A:LEU201
|
3.6
|
21.7
|
1.0
|
HH22
|
A:ARG98
|
3.7
|
37.0
|
1.0
|
CB
|
A:LEU201
|
3.7
|
19.9
|
1.0
|
C
|
A:ASP200
|
3.8
|
27.3
|
1.0
|
HE3
|
A:LYS102
|
3.8
|
33.3
|
1.0
|
HE
|
A:ARG98
|
3.8
|
38.3
|
1.0
|
HZ3
|
A:LYS102
|
3.9
|
35.0
|
1.0
|
CG
|
A:MET141
|
3.9
|
23.0
|
1.0
|
HD13
|
A:LEU201
|
4.0
|
24.0
|
1.0
|
CB
|
A:MET141
|
4.0
|
22.9
|
1.0
|
CE
|
A:MET141
|
4.1
|
27.9
|
1.0
|
CA
|
A:MET141
|
4.1
|
22.4
|
1.0
|
CA
|
A:ASP200
|
4.1
|
28.2
|
1.0
|
CE
|
A:LYS102
|
4.1
|
27.7
|
1.0
|
O
|
A:ASP199
|
4.3
|
34.7
|
1.0
|
HB3
|
A:LEU201
|
4.3
|
23.9
|
1.0
|
O
|
A:MET141
|
4.3
|
21.4
|
1.0
|
HE2
|
A:MET141
|
4.3
|
33.5
|
1.0
|
O
|
A:HOH1948
|
4.4
|
29.2
|
1.0
|
CZ
|
A:ARG98
|
4.4
|
35.3
|
1.0
|
NE
|
A:ARG98
|
4.5
|
31.9
|
1.0
|
O
|
A:ASP200
|
4.5
|
22.0
|
1.0
|
HE2
|
A:LYS102
|
4.5
|
33.3
|
1.0
|
CD1
|
A:LEU201
|
4.6
|
20.0
|
1.0
|
HD12
|
A:LEU201
|
4.6
|
24.0
|
1.0
|
HG3
|
A:MET141
|
4.6
|
27.6
|
1.0
|
SD
|
A:MET141
|
4.6
|
29.0
|
1.0
|
HB2
|
A:ASP200
|
4.7
|
33.8
|
1.0
|
C
|
A:MET141
|
4.7
|
23.3
|
1.0
|
CG
|
A:LEU201
|
4.8
|
20.0
|
1.0
|
HE1
|
A:MET141
|
4.8
|
33.5
|
1.0
|
HG23
|
A:VAL204
|
4.8
|
34.8
|
1.0
|
HB2
|
A:MET141
|
4.9
|
27.6
|
1.0
|
|
Bromine binding site 3 out
of 3 in 7qq7
Go back to
Bromine Binding Sites List in 7qq7
Bromine binding site 3 out
of 3 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1606
b:30.0
occ:0.61
|
H
|
A:ASP79
|
2.5
|
26.7
|
1.0
|
O
|
A:HOH2161
|
2.7
|
53.1
|
1.0
|
HB3
|
A:MET78
|
3.0
|
26.6
|
1.0
|
HA
|
A:MET78
|
3.1
|
23.8
|
1.0
|
O
|
A:HOH2142
|
3.3
|
45.4
|
1.0
|
N
|
A:ASP79
|
3.3
|
22.2
|
1.0
|
HB3
|
A:ALA82
|
3.4
|
33.8
|
1.0
|
O
|
A:HOH1819
|
3.5
|
40.5
|
1.0
|
O
|
A:HOH2001
|
3.7
|
34.8
|
1.0
|
HB2
|
A:ASP79
|
3.7
|
24.8
|
1.0
|
CB
|
A:MET78
|
3.8
|
22.2
|
1.0
|
CA
|
A:MET78
|
3.8
|
19.8
|
1.0
|
O
|
A:ASP79
|
3.8
|
20.8
|
1.0
|
HB2
|
A:ALA62
|
3.9
|
27.4
|
1.0
|
HG2
|
A:MET78
|
3.9
|
32.0
|
1.0
|
C
|
A:MET78
|
4.1
|
24.2
|
1.0
|
CB
|
A:ALA82
|
4.2
|
28.1
|
1.0
|
CA
|
A:ASP79
|
4.3
|
20.3
|
1.0
|
HE3
|
A:MET78
|
4.3
|
30.4
|
1.0
|
HB1
|
A:ALA62
|
4.3
|
27.4
|
1.0
|
HB2
|
A:ALA82
|
4.4
|
33.8
|
1.0
|
CG
|
A:MET78
|
4.4
|
26.6
|
1.0
|
CB
|
A:ASP79
|
4.4
|
20.7
|
1.0
|
HB1
|
A:ALA82
|
4.5
|
33.8
|
1.0
|
C
|
A:ASP79
|
4.5
|
23.4
|
1.0
|
O
|
A:HOH1876
|
4.5
|
42.2
|
1.0
|
HB2
|
A:MET78
|
4.5
|
26.6
|
1.0
|
CB
|
A:ALA62
|
4.6
|
22.8
|
1.0
|
HE2
|
A:MET78
|
4.6
|
30.4
|
1.0
|
H
|
A:HIS83
|
4.9
|
28.8
|
1.0
|
CE
|
A:MET78
|
4.9
|
25.3
|
1.0
|
O
|
A:ASP77
|
4.9
|
20.9
|
1.0
|
H
|
A:ALA82
|
5.0
|
27.7
|
1.0
|
|
Reference:
M.Kavanagh,
M.Snee.
Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with An Inhibitor at Partial Occupancy with Peg To Be Published.
Page generated: Thu Jul 11 04:26:52 2024
|