Bromine in PDB 2af6: Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump):
2.1.1.148;
Protein crystallography data
The structure of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump), PDB code: 2af6
was solved by
P.Sampathkumar,
S.Turley,
J.E.Ulmer,
H.G.Rhie,
C.H.Sibley,
W.G.Hol,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
44.95 /
2.01
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
81.090,
78.300,
168.720,
90.00,
96.80,
90.00
|
R / Rfree (%)
|
19.5 /
24.3
|
Other elements in 2af6:
The structure of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) also contains other interesting chemical elements:
Bromine Binding Sites:
The binding sites of Bromine atom in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
(pdb code 2af6). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the
Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump), PDB code: 2af6:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Bromine binding site 1 out
of 8 in 2af6
Go back to
Bromine Binding Sites List in 2af6
Bromine binding site 1 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
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 Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br4603
b:18.9
occ:1.00
|
BR
|
A:BRU4603
|
0.0
|
18.9
|
1.0
|
C5
|
A:BRU4603
|
1.9
|
16.2
|
1.0
|
C6
|
A:BRU4603
|
2.9
|
17.1
|
1.0
|
C4
|
A:BRU4603
|
2.9
|
15.7
|
1.0
|
O4
|
A:BRU4603
|
3.1
|
15.2
|
1.0
|
N5
|
A:FAD4600
|
3.1
|
15.5
|
1.0
|
OG
|
D:SER105
|
3.3
|
15.4
|
1.0
|
OP2
|
A:BRU4603
|
3.5
|
16.0
|
1.0
|
CE2
|
D:TYR108
|
3.5
|
27.0
|
1.0
|
C5X
|
A:FAD4600
|
3.6
|
15.7
|
1.0
|
C6
|
A:FAD4600
|
3.7
|
16.3
|
1.0
|
CZ
|
D:TYR108
|
3.7
|
26.8
|
1.0
|
NH1
|
D:ARG107
|
3.8
|
16.4
|
1.0
|
CD
|
D:ARG107
|
3.8
|
18.4
|
1.0
|
CD2
|
D:TYR108
|
3.8
|
27.6
|
1.0
|
C4X
|
A:FAD4600
|
3.9
|
16.1
|
1.0
|
CB
|
D:ARG107
|
4.0
|
18.9
|
1.0
|
O4
|
A:FAD4600
|
4.1
|
15.2
|
1.0
|
CB
|
D:SER105
|
4.1
|
14.6
|
1.0
|
OH
|
D:TYR108
|
4.1
|
26.9
|
1.0
|
N1
|
A:BRU4603
|
4.1
|
16.3
|
1.0
|
N3
|
A:BRU4603
|
4.2
|
15.9
|
1.0
|
CE1
|
D:TYR108
|
4.2
|
26.0
|
1.0
|
C4
|
A:FAD4600
|
4.3
|
15.7
|
1.0
|
CG
|
D:ARG107
|
4.4
|
18.4
|
1.0
|
CG
|
D:TYR108
|
4.4
|
25.6
|
1.0
|
CD1
|
D:TYR108
|
4.5
|
27.2
|
1.0
|
C9A
|
A:FAD4600
|
4.6
|
16.0
|
1.0
|
P
|
A:BRU4603
|
4.6
|
15.7
|
1.0
|
CZ
|
D:ARG107
|
4.6
|
18.2
|
1.0
|
NE
|
D:ARG107
|
4.6
|
16.7
|
1.0
|
C2
|
A:BRU4603
|
4.7
|
15.2
|
1.0
|
C7
|
A:FAD4600
|
4.7
|
15.8
|
1.0
|
C10
|
A:FAD4600
|
4.8
|
15.4
|
1.0
|
O5'
|
A:BRU4603
|
4.8
|
14.8
|
1.0
|
|
Bromine binding site 2 out
of 8 in 2af6
Go back to
Bromine Binding Sites List in 2af6
Bromine binding site 2 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
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 Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br3603
b:17.6
occ:1.00
|
BR
|
B:BRU3603
|
0.0
|
17.6
|
1.0
|
C5
|
B:BRU3603
|
1.9
|
14.6
|
1.0
|
C6
|
B:BRU3603
|
2.9
|
13.0
|
1.0
|
C4
|
B:BRU3603
|
2.9
|
13.0
|
1.0
|
O4
|
B:BRU3603
|
3.1
|
13.9
|
1.0
|
N5
|
B:FAD3600
|
3.2
|
17.0
|
1.0
|
OG
|
C:SER105
|
3.2
|
15.2
|
1.0
|
CE2
|
C:TYR108
|
3.4
|
26.9
|
1.0
|
OP2
|
B:BRU3603
|
3.5
|
10.2
|
1.0
|
CZ
|
C:TYR108
|
3.6
|
26.7
|
1.0
|
C5X
|
B:FAD3600
|
3.6
|
16.1
|
1.0
|
C6
|
B:FAD3600
|
3.7
|
15.9
|
1.0
|
NH1
|
C:ARG107
|
3.7
|
15.2
|
1.0
|
CD
|
C:ARG107
|
3.8
|
17.1
|
1.0
|
OH
|
C:TYR108
|
3.9
|
28.1
|
1.0
|
CD2
|
C:TYR108
|
3.9
|
26.0
|
1.0
|
C4X
|
B:FAD3600
|
3.9
|
15.6
|
1.0
|
O4
|
B:FAD3600
|
4.0
|
14.7
|
1.0
|
CB
|
C:SER105
|
4.0
|
14.7
|
1.0
|
CB
|
C:ARG107
|
4.0
|
17.6
|
1.0
|
N1
|
B:BRU3603
|
4.1
|
13.0
|
1.0
|
CE1
|
C:TYR108
|
4.2
|
26.8
|
1.0
|
N3
|
B:BRU3603
|
4.2
|
13.1
|
1.0
|
CG
|
C:ARG107
|
4.2
|
17.6
|
1.0
|
C4
|
B:FAD3600
|
4.3
|
15.6
|
1.0
|
CG
|
C:TYR108
|
4.5
|
24.4
|
1.0
|
CZ
|
C:ARG107
|
4.5
|
17.4
|
1.0
|
NE
|
C:ARG107
|
4.5
|
15.9
|
1.0
|
C9A
|
B:FAD3600
|
4.6
|
15.9
|
1.0
|
CD1
|
C:TYR108
|
4.6
|
25.5
|
1.0
|
P
|
B:BRU3603
|
4.6
|
13.4
|
1.0
|
C2
|
B:BRU3603
|
4.6
|
13.3
|
1.0
|
C7
|
B:FAD3600
|
4.7
|
15.7
|
1.0
|
C10
|
B:FAD3600
|
4.8
|
15.8
|
1.0
|
O5'
|
B:BRU3603
|
4.9
|
10.8
|
1.0
|
|
Bromine binding site 3 out
of 8 in 2af6
Go back to
Bromine Binding Sites List in 2af6
Bromine binding site 3 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
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 Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br2603
b:20.7
occ:1.00
|
BR
|
C:BRU2603
|
0.0
|
20.7
|
1.0
|
C5
|
C:BRU2603
|
1.9
|
15.5
|
1.0
|
C6
|
C:BRU2603
|
2.9
|
14.9
|
1.0
|
C4
|
C:BRU2603
|
3.0
|
13.7
|
1.0
|
O4
|
C:BRU2603
|
3.2
|
13.8
|
1.0
|
N5
|
C:FAD2600
|
3.3
|
15.3
|
1.0
|
OG
|
B:SER105
|
3.3
|
14.6
|
1.0
|
CE2
|
B:TYR108
|
3.5
|
28.7
|
1.0
|
OP2
|
C:BRU2603
|
3.5
|
9.4
|
1.0
|
CZ
|
B:TYR108
|
3.6
|
27.6
|
1.0
|
C5X
|
C:FAD2600
|
3.7
|
15.1
|
1.0
|
CD
|
B:ARG107
|
3.8
|
17.3
|
1.0
|
NH1
|
B:ARG107
|
3.8
|
18.3
|
1.0
|
C6
|
C:FAD2600
|
3.8
|
15.0
|
1.0
|
O4
|
C:FAD2600
|
3.9
|
15.3
|
1.0
|
CD2
|
B:TYR108
|
3.9
|
27.4
|
1.0
|
C4X
|
C:FAD2600
|
4.0
|
14.7
|
1.0
|
CB
|
B:SER105
|
4.0
|
15.6
|
1.0
|
OH
|
B:TYR108
|
4.0
|
28.1
|
1.0
|
CB
|
B:ARG107
|
4.0
|
18.8
|
1.0
|
CE1
|
B:TYR108
|
4.2
|
27.6
|
1.0
|
N1
|
C:BRU2603
|
4.2
|
14.9
|
1.0
|
N3
|
C:BRU2603
|
4.2
|
14.9
|
1.0
|
CG
|
B:ARG107
|
4.2
|
16.8
|
1.0
|
C4
|
C:FAD2600
|
4.3
|
14.9
|
1.0
|
CG
|
B:TYR108
|
4.4
|
26.2
|
1.0
|
CD1
|
B:TYR108
|
4.5
|
27.2
|
1.0
|
NE
|
B:ARG107
|
4.6
|
16.8
|
1.0
|
CZ
|
B:ARG107
|
4.6
|
18.2
|
1.0
|
P
|
C:BRU2603
|
4.6
|
10.6
|
1.0
|
C2
|
C:BRU2603
|
4.7
|
14.2
|
1.0
|
C9A
|
C:FAD2600
|
4.7
|
15.0
|
1.0
|
O5'
|
C:BRU2603
|
4.8
|
10.9
|
1.0
|
C7
|
C:FAD2600
|
4.9
|
14.9
|
1.0
|
C10
|
C:FAD2600
|
4.9
|
14.0
|
1.0
|
OE2
|
C:GLU92
|
4.9
|
15.0
|
1.0
|
|
Bromine binding site 4 out
of 8 in 2af6
Go back to
Bromine Binding Sites List in 2af6
Bromine binding site 4 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br1603
b:28.0
occ:1.00
|
BR
|
D:BRU1603
|
0.0
|
28.0
|
1.0
|
C5
|
D:BRU1603
|
1.9
|
25.5
|
1.0
|
C6
|
D:BRU1603
|
2.9
|
23.4
|
1.0
|
C4
|
D:BRU1603
|
2.9
|
23.6
|
1.0
|
O4
|
D:BRU1603
|
3.1
|
23.5
|
1.0
|
N5
|
D:FAD1600
|
3.2
|
22.4
|
1.0
|
OG
|
A:SER105
|
3.2
|
18.3
|
1.0
|
O
|
A:HOH4710
|
3.2
|
34.5
|
1.0
|
C5X
|
D:FAD1600
|
3.6
|
22.0
|
1.0
|
OP2
|
D:BRU1603
|
3.6
|
16.2
|
1.0
|
C6
|
D:FAD1600
|
3.7
|
21.9
|
1.0
|
CD
|
A:ARG107
|
3.8
|
19.6
|
1.0
|
NH1
|
A:ARG107
|
3.8
|
19.8
|
1.0
|
C4X
|
D:FAD1600
|
3.9
|
21.8
|
1.0
|
O4
|
D:FAD1600
|
4.0
|
21.6
|
1.0
|
CB
|
A:SER105
|
4.1
|
16.2
|
1.0
|
CB
|
A:ARG107
|
4.1
|
20.1
|
1.0
|
N1
|
D:BRU1603
|
4.1
|
23.7
|
1.0
|
N3
|
D:BRU1603
|
4.2
|
24.2
|
1.0
|
CG
|
A:ARG107
|
4.3
|
19.0
|
1.0
|
C4
|
D:FAD1600
|
4.3
|
21.8
|
1.0
|
NZ
|
A:LYS165
|
4.5
|
37.8
|
1.0
|
C9A
|
D:FAD1600
|
4.5
|
21.9
|
1.0
|
NE
|
A:ARG107
|
4.6
|
19.5
|
1.0
|
CZ
|
A:ARG107
|
4.6
|
19.5
|
1.0
|
C2
|
D:BRU1603
|
4.6
|
24.1
|
1.0
|
P
|
D:BRU1603
|
4.7
|
16.3
|
1.0
|
C7
|
D:FAD1600
|
4.7
|
21.3
|
1.0
|
O5'
|
D:BRU1603
|
4.8
|
15.5
|
1.0
|
C10
|
D:FAD1600
|
4.8
|
21.5
|
1.0
|
|
Bromine binding site 5 out
of 8 in 2af6
Go back to
Bromine Binding Sites List in 2af6
Bromine binding site 5 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Br8603
b:18.5
occ:1.00
|
BR
|
E:BRU8603
|
0.0
|
18.5
|
1.0
|
C5
|
E:BRU8603
|
1.9
|
14.5
|
1.0
|
C6
|
E:BRU8603
|
2.9
|
13.3
|
1.0
|
C4
|
E:BRU8603
|
3.0
|
14.5
|
1.0
|
O4
|
E:BRU8603
|
3.2
|
13.8
|
1.0
|
N5
|
E:FAD8600
|
3.2
|
14.1
|
1.0
|
CE2
|
H:TYR108
|
3.2
|
31.8
|
1.0
|
OG
|
H:SER105
|
3.3
|
14.0
|
1.0
|
OP2
|
E:BRU8603
|
3.6
|
9.7
|
1.0
|
C5X
|
E:FAD8600
|
3.6
|
14.3
|
1.0
|
NH1
|
H:ARG107
|
3.6
|
16.1
|
1.0
|
C6
|
E:FAD8600
|
3.7
|
14.2
|
1.0
|
CD2
|
H:TYR108
|
3.7
|
30.6
|
1.0
|
CD
|
H:ARG107
|
3.7
|
16.9
|
1.0
|
CZ
|
H:TYR108
|
3.8
|
31.2
|
1.0
|
O4
|
E:FAD8600
|
3.9
|
13.2
|
1.0
|
C4X
|
E:FAD8600
|
3.9
|
14.5
|
1.0
|
CB
|
H:SER105
|
3.9
|
14.0
|
1.0
|
OH
|
H:TYR108
|
4.1
|
32.1
|
1.0
|
CB
|
H:ARG107
|
4.1
|
17.4
|
1.0
|
N1
|
E:BRU8603
|
4.1
|
14.3
|
1.0
|
N3
|
E:BRU8603
|
4.2
|
14.1
|
1.0
|
C4
|
E:FAD8600
|
4.2
|
14.4
|
1.0
|
CG
|
H:ARG107
|
4.3
|
16.7
|
1.0
|
CZ
|
H:ARG107
|
4.5
|
17.1
|
1.0
|
NE
|
H:ARG107
|
4.5
|
15.6
|
1.0
|
CG
|
H:TYR108
|
4.6
|
28.4
|
1.0
|
C9A
|
E:FAD8600
|
4.6
|
14.1
|
1.0
|
P
|
E:BRU8603
|
4.6
|
11.9
|
1.0
|
CE1
|
H:TYR108
|
4.6
|
31.9
|
1.0
|
C2
|
E:BRU8603
|
4.7
|
13.1
|
1.0
|
C7
|
E:FAD8600
|
4.7
|
14.3
|
1.0
|
O5'
|
E:BRU8603
|
4.8
|
10.6
|
1.0
|
C10
|
E:FAD8600
|
4.8
|
14.3
|
1.0
|
CD1
|
H:TYR108
|
5.0
|
31.5
|
1.0
|
|
Bromine binding site 6 out
of 8 in 2af6
Go back to
Bromine Binding Sites List in 2af6
Bromine binding site 6 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Br7603
b:28.5
occ:1.00
|
BR
|
F:BRU7603
|
0.0
|
28.5
|
1.0
|
C5
|
F:BRU7603
|
1.9
|
26.4
|
1.0
|
C6
|
F:BRU7603
|
2.9
|
25.5
|
1.0
|
C4
|
F:BRU7603
|
2.9
|
25.4
|
1.0
|
O4
|
F:BRU7603
|
3.1
|
24.7
|
1.0
|
OG
|
G:SER105
|
3.2
|
19.0
|
1.0
|
N5
|
F:FAD7600
|
3.3
|
22.9
|
1.0
|
OP2
|
F:BRU7603
|
3.5
|
20.6
|
1.0
|
CE2
|
G:TYR108
|
3.5
|
31.4
|
1.0
|
CZ
|
G:TYR108
|
3.7
|
30.9
|
1.0
|
CD
|
G:ARG107
|
3.7
|
19.8
|
1.0
|
C5X
|
F:FAD7600
|
3.7
|
23.3
|
1.0
|
C6
|
F:FAD7600
|
3.8
|
23.1
|
1.0
|
NH1
|
G:ARG107
|
3.8
|
20.7
|
1.0
|
CD2
|
G:TYR108
|
3.9
|
31.1
|
1.0
|
CB
|
G:ARG107
|
3.9
|
21.1
|
1.0
|
O4
|
F:FAD7600
|
4.0
|
25.4
|
1.0
|
CB
|
G:SER105
|
4.0
|
17.9
|
1.0
|
C4X
|
F:FAD7600
|
4.0
|
23.5
|
1.0
|
OH
|
G:TYR108
|
4.0
|
31.4
|
1.0
|
N1
|
F:BRU7603
|
4.1
|
25.7
|
1.0
|
CE1
|
G:TYR108
|
4.1
|
31.4
|
1.0
|
CG
|
G:ARG107
|
4.1
|
20.2
|
1.0
|
N3
|
F:BRU7603
|
4.2
|
26.3
|
1.0
|
CG
|
G:TYR108
|
4.4
|
29.3
|
1.0
|
C4
|
F:FAD7600
|
4.4
|
23.6
|
1.0
|
CD1
|
G:TYR108
|
4.5
|
31.1
|
1.0
|
NE
|
G:ARG107
|
4.5
|
19.6
|
1.0
|
P
|
F:BRU7603
|
4.6
|
21.2
|
1.0
|
CZ
|
G:ARG107
|
4.6
|
19.9
|
1.0
|
C9A
|
F:FAD7600
|
4.6
|
23.2
|
1.0
|
C2
|
F:BRU7603
|
4.6
|
25.0
|
1.0
|
O5'
|
F:BRU7603
|
4.7
|
21.6
|
1.0
|
C7
|
F:FAD7600
|
4.8
|
23.3
|
1.0
|
C10
|
F:FAD7600
|
4.9
|
22.8
|
1.0
|
|
Bromine binding site 7 out
of 8 in 2af6
Go back to
Bromine Binding Sites List in 2af6
Bromine binding site 7 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Br6603
b:26.6
occ:1.00
|
BR
|
G:BRU6603
|
0.0
|
26.6
|
1.0
|
C5
|
G:BRU6603
|
1.9
|
24.2
|
1.0
|
C6
|
G:BRU6603
|
2.8
|
23.9
|
1.0
|
C4
|
G:BRU6603
|
2.9
|
24.1
|
1.0
|
O4
|
G:BRU6603
|
3.1
|
23.6
|
1.0
|
N5
|
G:FAD6600
|
3.2
|
26.2
|
1.0
|
OG
|
F:SER105
|
3.2
|
17.8
|
1.0
|
CE2
|
F:TYR108
|
3.5
|
31.0
|
1.0
|
OP2
|
G:BRU6603
|
3.6
|
16.5
|
1.0
|
C5X
|
G:FAD6600
|
3.7
|
25.9
|
1.0
|
CZ
|
F:TYR108
|
3.7
|
31.5
|
1.0
|
C6
|
G:FAD6600
|
3.8
|
25.7
|
1.0
|
NH1
|
F:ARG107
|
3.8
|
20.9
|
1.0
|
CD
|
F:ARG107
|
3.8
|
20.1
|
1.0
|
CD2
|
F:TYR108
|
3.9
|
31.1
|
1.0
|
C4X
|
G:FAD6600
|
3.9
|
26.1
|
1.0
|
CB
|
F:SER105
|
4.0
|
17.2
|
1.0
|
O4
|
G:FAD6600
|
4.0
|
26.8
|
1.0
|
CB
|
F:ARG107
|
4.0
|
21.3
|
1.0
|
N1
|
G:BRU6603
|
4.1
|
24.3
|
1.0
|
OH
|
F:TYR108
|
4.1
|
30.7
|
1.0
|
N3
|
G:BRU6603
|
4.2
|
24.8
|
1.0
|
CE1
|
F:TYR108
|
4.2
|
32.1
|
1.0
|
C4
|
G:FAD6600
|
4.3
|
26.1
|
1.0
|
CG
|
F:ARG107
|
4.3
|
20.4
|
1.0
|
CG
|
F:TYR108
|
4.4
|
29.7
|
1.0
|
CD1
|
F:TYR108
|
4.5
|
30.7
|
1.0
|
P
|
G:BRU6603
|
4.6
|
19.8
|
1.0
|
C9A
|
G:FAD6600
|
4.6
|
25.6
|
1.0
|
C2
|
G:BRU6603
|
4.6
|
24.2
|
1.0
|
CZ
|
F:ARG107
|
4.6
|
20.2
|
1.0
|
NE
|
F:ARG107
|
4.6
|
19.4
|
1.0
|
O5'
|
G:BRU6603
|
4.7
|
18.6
|
1.0
|
C7
|
G:FAD6600
|
4.8
|
25.7
|
1.0
|
C10
|
G:FAD6600
|
4.8
|
25.7
|
1.0
|
|
Bromine binding site 8 out
of 8 in 2af6
Go back to
Bromine Binding Sites List in 2af6
Bromine binding site 8 out
of 8 in the Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump)
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of Crystal Structure of Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtb Thyx) in the Presence of Co-Factor Fad and Substrate Analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (Brdump) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Br5603
b:18.5
occ:1.00
|
BR
|
H:BRU5603
|
0.0
|
18.5
|
1.0
|
C5
|
H:BRU5603
|
1.9
|
15.0
|
1.0
|
C6
|
H:BRU5603
|
2.9
|
16.8
|
1.0
|
C4
|
H:BRU5603
|
2.9
|
14.2
|
1.0
|
O4
|
H:BRU5603
|
3.1
|
14.4
|
1.0
|
N5
|
H:FAD5600
|
3.3
|
17.0
|
1.0
|
CE2
|
E:TYR108
|
3.3
|
27.8
|
1.0
|
OG
|
E:SER105
|
3.3
|
15.4
|
1.0
|
CZ
|
E:TYR108
|
3.5
|
26.9
|
1.0
|
OP2
|
H:BRU5603
|
3.5
|
10.4
|
1.0
|
C5X
|
H:FAD5600
|
3.7
|
16.9
|
1.0
|
C6
|
H:FAD5600
|
3.7
|
16.8
|
1.0
|
NH1
|
E:ARG107
|
3.8
|
15.9
|
1.0
|
CD
|
E:ARG107
|
3.8
|
16.1
|
1.0
|
OH
|
E:TYR108
|
3.8
|
27.8
|
1.0
|
CD2
|
E:TYR108
|
3.8
|
27.2
|
1.0
|
O4
|
H:FAD5600
|
3.9
|
13.6
|
1.0
|
C4X
|
H:FAD5600
|
4.0
|
16.8
|
1.0
|
CB
|
E:ARG107
|
4.0
|
17.4
|
1.0
|
CB
|
E:SER105
|
4.0
|
15.2
|
1.0
|
N1
|
H:BRU5603
|
4.1
|
14.5
|
1.0
|
CE1
|
E:TYR108
|
4.2
|
27.3
|
1.0
|
N3
|
H:BRU5603
|
4.2
|
14.7
|
1.0
|
CG
|
E:ARG107
|
4.3
|
17.0
|
1.0
|
C4
|
H:FAD5600
|
4.3
|
16.0
|
1.0
|
CG
|
E:TYR108
|
4.5
|
24.9
|
1.0
|
NE
|
E:ARG107
|
4.6
|
15.8
|
1.0
|
CZ
|
E:ARG107
|
4.6
|
16.5
|
1.0
|
CD1
|
E:TYR108
|
4.6
|
25.9
|
1.0
|
C9A
|
H:FAD5600
|
4.6
|
16.2
|
1.0
|
C2
|
H:BRU5603
|
4.6
|
14.6
|
1.0
|
P
|
H:BRU5603
|
4.7
|
12.8
|
1.0
|
C7
|
H:FAD5600
|
4.8
|
16.9
|
1.0
|
O5'
|
H:BRU5603
|
4.8
|
9.3
|
1.0
|
C10
|
H:FAD5600
|
4.9
|
16.4
|
1.0
|
|
Reference:
P.Sampathkumar,
S.Turley,
J.E.Ulmer,
H.G.Rhie,
C.H.Sibley,
W.G.Hol.
Structure of the Mycobacterium Tuberculosis Flavin Dependent Thymidylate Synthase (Mtbthyx) at 2.0A Resolution. J.Mol.Biol. V. 352 1091 2005.
ISSN: ISSN 0022-2836
PubMed: 16139296
DOI: 10.1016/J.JMB.2005.07.071
Page generated: Wed Jul 10 17:44:35 2024
|