Bromine in PDB 6t38: Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor
Enzymatic activity of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor
All present enzymatic activity of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor:
2.7.7.24;
Protein crystallography data
The structure of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 6t38
was solved by
M.S.Alphey,
G.Xiao,
J.N.Westwood,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
24.09 /
2.15
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
70.450,
90.890,
97.421,
90.00,
95.43,
90.00
|
R / Rfree (%)
|
21.2 /
24.3
|
Other elements in 6t38:
The structure of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor also contains other interesting chemical elements:
Bromine Binding Sites:
The binding sites of Bromine atom in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor
(pdb code 6t38). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the
Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 6t38:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
Bromine binding site 1 out
of 5 in 6t38
Go back to
Bromine Binding Sites List in 6t38
Bromine binding site 1 out
of 5 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br301
b:21.5
occ:1.00
|
BR1
|
A:MBK301
|
0.0
|
21.5
|
1.0
|
C16
|
A:MBK301
|
1.9
|
19.9
|
1.0
|
C15
|
A:MBK301
|
2.9
|
20.1
|
1.0
|
C17
|
A:MBK301
|
2.9
|
19.1
|
1.0
|
O
|
A:HOH421
|
3.3
|
29.2
|
1.0
|
OE1
|
A:GLN260
|
3.4
|
18.9
|
1.0
|
CD
|
A:GLN260
|
3.5
|
19.3
|
1.0
|
O
|
A:ARG259
|
3.7
|
19.3
|
1.0
|
NE2
|
A:HIS119
|
3.9
|
25.8
|
1.0
|
CG
|
A:GLN260
|
3.9
|
19.6
|
1.0
|
C
|
A:ARG259
|
4.0
|
19.3
|
1.0
|
NE2
|
A:GLN260
|
4.0
|
18.0
|
1.0
|
O
|
A:HOH457
|
4.1
|
31.4
|
1.0
|
N
|
A:GLN260
|
4.1
|
20.1
|
1.0
|
C14
|
A:MBK301
|
4.2
|
19.7
|
1.0
|
C18
|
A:MBK301
|
4.2
|
19.0
|
1.0
|
CA
|
A:GLN260
|
4.3
|
20.9
|
1.0
|
CD2
|
A:HIS119
|
4.3
|
25.1
|
1.0
|
CB
|
A:ARG259
|
4.3
|
18.8
|
1.0
|
CE1
|
A:HIS119
|
4.5
|
25.9
|
1.0
|
CB
|
A:GLN260
|
4.7
|
20.4
|
1.0
|
C13
|
A:MBK301
|
4.7
|
19.0
|
1.0
|
CA
|
A:ARG259
|
4.8
|
19.1
|
1.0
|
|
Bromine binding site 2 out
of 5 in 6t38
Go back to
Bromine Binding Sites List in 6t38
Bromine binding site 2 out
of 5 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br303
b:25.7
occ:1.00
|
OG1
|
A:THR200
|
3.1
|
20.3
|
1.0
|
O
|
A:HOH427
|
3.1
|
20.9
|
1.0
|
ND2
|
A:ASN203
|
3.3
|
19.2
|
1.0
|
CA
|
A:THR200
|
3.7
|
20.2
|
1.0
|
CG2
|
A:VAL172
|
3.7
|
15.6
|
1.0
|
CB
|
A:THR200
|
3.8
|
19.6
|
1.0
|
CB
|
A:VAL172
|
3.9
|
15.1
|
1.0
|
CG2
|
A:THR200
|
4.0
|
19.6
|
1.0
|
CG1
|
A:VAL172
|
4.0
|
14.7
|
1.0
|
CB
|
A:ASN203
|
4.2
|
19.9
|
1.0
|
CG
|
A:ASN203
|
4.2
|
20.2
|
1.0
|
CA
|
A:GLY146
|
4.3
|
18.9
|
1.0
|
N
|
A:THR200
|
4.4
|
20.0
|
1.0
|
CD1
|
A:LEU159
|
4.5
|
23.6
|
1.0
|
CD2
|
A:LEU159
|
4.7
|
23.5
|
1.0
|
CG2
|
A:ILE199
|
4.8
|
21.5
|
1.0
|
O
|
A:HOH402
|
4.8
|
30.2
|
1.0
|
C
|
A:THR200
|
4.9
|
20.2
|
1.0
|
C
|
A:ILE199
|
4.9
|
19.8
|
1.0
|
O
|
A:THR200
|
4.9
|
20.8
|
1.0
|
O
|
A:ILE199
|
4.9
|
18.2
|
1.0
|
CE2
|
A:TYR176
|
4.9
|
17.1
|
1.0
|
C
|
A:GLY146
|
4.9
|
18.6
|
1.0
|
|
Bromine binding site 3 out
of 5 in 6t38
Go back to
Bromine Binding Sites List in 6t38
Bromine binding site 3 out
of 5 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br301
b:25.2
occ:1.00
|
BR1
|
B:MBK301
|
0.0
|
25.2
|
1.0
|
C16
|
B:MBK301
|
1.9
|
23.1
|
1.0
|
C15
|
B:MBK301
|
2.9
|
22.3
|
1.0
|
C17
|
B:MBK301
|
2.9
|
22.5
|
1.0
|
OE1
|
B:GLN260
|
3.4
|
23.2
|
1.0
|
CD
|
B:GLN260
|
3.5
|
22.9
|
1.0
|
O
|
B:ARG259
|
3.7
|
25.3
|
1.0
|
CG
|
B:GLN260
|
3.9
|
23.6
|
1.0
|
C
|
B:ARG259
|
3.9
|
23.2
|
1.0
|
CE1
|
B:HIS119
|
4.0
|
28.7
|
1.0
|
N
|
B:GLN260
|
4.1
|
23.9
|
1.0
|
NE2
|
B:GLN260
|
4.1
|
21.7
|
1.0
|
C14
|
B:MBK301
|
4.2
|
22.2
|
1.0
|
C18
|
B:MBK301
|
4.2
|
22.3
|
1.0
|
NE2
|
B:HIS119
|
4.2
|
29.9
|
1.0
|
CA
|
B:GLN260
|
4.2
|
24.5
|
1.0
|
CB
|
B:ARG259
|
4.3
|
21.2
|
1.0
|
ND1
|
B:HIS119
|
4.6
|
29.4
|
1.0
|
CB
|
B:GLN260
|
4.7
|
23.9
|
1.0
|
C13
|
B:MBK301
|
4.7
|
21.9
|
1.0
|
CA
|
B:ARG259
|
4.8
|
22.1
|
1.0
|
CD2
|
B:HIS119
|
4.9
|
29.5
|
1.0
|
|
Bromine binding site 4 out
of 5 in 6t38
Go back to
Bromine Binding Sites List in 6t38
Bromine binding site 4 out
of 5 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br301
b:22.9
occ:1.00
|
BR1
|
C:MBK301
|
0.0
|
22.9
|
1.0
|
C16
|
C:MBK301
|
1.9
|
20.6
|
1.0
|
C15
|
C:MBK301
|
2.9
|
19.6
|
1.0
|
C17
|
C:MBK301
|
2.9
|
20.2
|
1.0
|
OE1
|
C:GLN260
|
3.5
|
16.5
|
1.0
|
CD
|
C:GLN260
|
3.6
|
16.9
|
1.0
|
O
|
C:ARG259
|
3.8
|
17.4
|
1.0
|
CG
|
C:GLN260
|
4.0
|
17.4
|
1.0
|
C
|
C:ARG259
|
4.0
|
17.3
|
1.0
|
NE2
|
C:GLN260
|
4.1
|
16.2
|
1.0
|
C18
|
C:MBK301
|
4.2
|
19.9
|
1.0
|
N
|
C:GLN260
|
4.2
|
17.2
|
1.0
|
C14
|
C:MBK301
|
4.2
|
19.5
|
1.0
|
CE1
|
C:HIS119
|
4.2
|
24.3
|
1.0
|
CB
|
C:ARG259
|
4.3
|
16.6
|
1.0
|
CA
|
C:GLN260
|
4.3
|
17.6
|
1.0
|
NE2
|
C:HIS119
|
4.3
|
25.3
|
1.0
|
C13
|
C:MBK301
|
4.7
|
19.3
|
1.0
|
CB
|
C:GLN260
|
4.7
|
17.4
|
1.0
|
ND1
|
C:HIS119
|
4.8
|
24.4
|
1.0
|
CA
|
C:ARG259
|
4.8
|
16.9
|
1.0
|
O
|
C:HOH432
|
5.0
|
35.5
|
1.0
|
|
Bromine binding site 5 out
of 5 in 6t38
Go back to
Bromine Binding Sites List in 6t38
Bromine binding site 5 out
of 5 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br301
b:27.9
occ:1.00
|
BR1
|
D:MBK301
|
0.0
|
27.9
|
1.0
|
C16
|
D:MBK301
|
1.9
|
26.4
|
1.0
|
C15
|
D:MBK301
|
2.9
|
25.3
|
1.0
|
C17
|
D:MBK301
|
2.9
|
25.4
|
1.0
|
OE1
|
D:GLN260
|
3.4
|
26.3
|
1.0
|
CD
|
D:GLN260
|
3.6
|
26.0
|
1.0
|
O
|
D:ARG259
|
3.7
|
24.9
|
1.0
|
C
|
D:ARG259
|
3.9
|
25.1
|
1.0
|
CG
|
D:GLN260
|
4.0
|
26.4
|
1.0
|
CE1
|
D:HIS119
|
4.0
|
29.1
|
1.0
|
N
|
D:GLN260
|
4.1
|
24.8
|
1.0
|
NE2
|
D:GLN260
|
4.2
|
24.9
|
1.0
|
NE2
|
D:HIS119
|
4.2
|
30.8
|
1.0
|
C18
|
D:MBK301
|
4.2
|
25.0
|
1.0
|
C14
|
D:MBK301
|
4.2
|
25.2
|
1.0
|
CA
|
D:GLN260
|
4.2
|
26.7
|
1.0
|
CB
|
D:ARG259
|
4.3
|
23.3
|
1.0
|
ND1
|
D:HIS119
|
4.6
|
30.0
|
1.0
|
CB
|
D:GLN260
|
4.7
|
26.4
|
1.0
|
C13
|
D:MBK301
|
4.7
|
24.6
|
1.0
|
CA
|
D:ARG259
|
4.8
|
24.4
|
1.0
|
CD2
|
D:HIS119
|
4.9
|
29.8
|
1.0
|
|
Reference:
G.Xiao,
M.S.Alphey,
F.Tran,
N.J.Westwood,
J.H.Naismith.
Potent Allosteric Inhibitors of Pseudomonas Aeruginosa Glucose-1-Phosphate Thymidylyltransferase (Rmla) To Be Published.
Page generated: Thu Jul 11 02:41:13 2024
|