Fluorine in PDB 1ro7: Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC.
Protein crystallography data
The structure of Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC., PDB code: 1ro7
was solved by
C.P.Chiu,
A.G.Watts,
L.L.Lairson,
M.Gilbert,
D.Lim,
W.W.Wakarchuk,
S.G.Withers,
N.C.Strynadka,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.64 /
1.80
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
83.660,
66.031,
99.172,
90.00,
94.42,
90.00
|
R / Rfree (%)
|
21.7 /
24.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC.
(pdb code 1ro7). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC., PDB code: 1ro7:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 1ro7
Go back to
Fluorine Binding Sites List in 1ro7
Fluorine binding site 1 out
of 4 in the Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1001
b:33.6
occ:1.00
|
F3A
|
C:CSF1001
|
0.0
|
33.6
|
1.0
|
C3A
|
C:CSF1001
|
1.4
|
25.9
|
1.0
|
C2A
|
C:CSF1001
|
2.2
|
28.9
|
1.0
|
C4A
|
C:CSF1001
|
2.4
|
28.1
|
1.0
|
O4A
|
C:CSF1001
|
2.7
|
28.8
|
1.0
|
C1A
|
C:CSF1001
|
2.8
|
29.0
|
1.0
|
NE2
|
A:HIS188
|
2.8
|
43.8
|
1.0
|
C5A
|
C:CSF1001
|
3.0
|
24.6
|
1.0
|
O6A
|
C:CSF1001
|
3.1
|
24.6
|
1.0
|
OBA
|
C:CSF1001
|
3.1
|
31.4
|
1.0
|
O1A
|
C:CSF1001
|
3.4
|
28.7
|
1.0
|
CD2
|
A:HIS188
|
3.6
|
42.2
|
1.0
|
C6A
|
C:CSF1001
|
3.7
|
26.1
|
1.0
|
OAA
|
C:CSF1001
|
3.7
|
29.5
|
1.0
|
CE1
|
A:HIS188
|
3.8
|
42.5
|
1.0
|
N5A
|
C:CSF1001
|
4.3
|
27.4
|
1.0
|
OH
|
A:TYR156
|
4.4
|
40.2
|
1.0
|
O7A
|
C:CSF1001
|
4.6
|
23.1
|
1.0
|
CB
|
A:TYR185
|
4.8
|
50.6
|
1.0
|
C7A
|
C:CSF1001
|
4.8
|
22.3
|
1.0
|
CG
|
A:HIS188
|
4.8
|
42.4
|
1.0
|
PA
|
C:CSF1001
|
4.8
|
28.8
|
1.0
|
ND1
|
A:HIS188
|
4.9
|
44.2
|
1.0
|
ND2
|
A:ASN51
|
5.0
|
24.2
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 1ro7
Go back to
Fluorine Binding Sites List in 1ro7
Fluorine binding site 2 out
of 4 in the Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F2001
b:45.6
occ:1.00
|
F3A
|
C:CSF2001
|
0.0
|
45.6
|
1.0
|
C3A
|
C:CSF2001
|
1.4
|
44.0
|
1.0
|
C2A
|
C:CSF2001
|
2.2
|
44.1
|
1.0
|
C4A
|
C:CSF2001
|
2.4
|
45.9
|
1.0
|
O4A
|
C:CSF2001
|
2.7
|
46.8
|
1.0
|
C1A
|
C:CSF2001
|
2.8
|
43.5
|
1.0
|
NE2
|
B:HIS188
|
2.9
|
54.5
|
1.0
|
OBA
|
C:CSF2001
|
2.9
|
44.8
|
1.0
|
C5A
|
C:CSF2001
|
3.1
|
46.6
|
1.0
|
O6A
|
C:CSF2001
|
3.3
|
42.5
|
1.0
|
O1A
|
C:CSF2001
|
3.3
|
44.8
|
1.0
|
CD2
|
B:HIS188
|
3.3
|
54.6
|
1.0
|
CE1
|
B:HIS188
|
3.5
|
54.6
|
1.0
|
C6A
|
C:CSF2001
|
3.8
|
43.4
|
1.0
|
OAA
|
C:CSF2001
|
3.8
|
41.2
|
1.0
|
CG
|
B:HIS188
|
4.1
|
54.3
|
1.0
|
ND1
|
B:HIS188
|
4.1
|
54.3
|
1.0
|
N5A
|
C:CSF2001
|
4.4
|
48.7
|
1.0
|
CG2
|
B:THR131
|
4.4
|
28.8
|
1.0
|
CB
|
B:THR131
|
4.6
|
24.0
|
1.0
|
CA
|
B:THR131
|
4.7
|
24.7
|
1.0
|
O7A
|
C:CSF2001
|
4.8
|
39.5
|
1.0
|
PA
|
C:CSF2001
|
4.8
|
49.0
|
1.0
|
NH2
|
B:ARG129
|
4.8
|
52.3
|
1.0
|
C7A
|
C:CSF2001
|
5.0
|
42.2
|
1.0
|
O3'
|
C:CSF2001
|
5.0
|
58.2
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 1ro7
Go back to
Fluorine Binding Sites List in 1ro7
Fluorine binding site 3 out
of 4 in the Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F3001
b:48.4
occ:1.00
|
F3A
|
C:CSF3001
|
0.0
|
48.4
|
1.0
|
C3A
|
C:CSF3001
|
1.4
|
45.9
|
1.0
|
C2A
|
C:CSF3001
|
2.2
|
45.0
|
1.0
|
C4A
|
C:CSF3001
|
2.4
|
45.3
|
1.0
|
O4A
|
C:CSF3001
|
2.7
|
46.6
|
1.0
|
C1A
|
C:CSF3001
|
2.8
|
42.3
|
1.0
|
OBA
|
C:CSF3001
|
2.9
|
42.1
|
1.0
|
C5A
|
C:CSF3001
|
3.1
|
45.5
|
1.0
|
CE1
|
C:HIS188
|
3.1
|
72.7
|
1.0
|
NE2
|
C:HIS188
|
3.2
|
72.3
|
1.0
|
O6A
|
C:CSF3001
|
3.2
|
43.7
|
1.0
|
O1A
|
C:CSF3001
|
3.4
|
46.3
|
1.0
|
C6A
|
C:CSF3001
|
3.8
|
44.2
|
1.0
|
OAA
|
C:CSF3001
|
3.9
|
40.9
|
1.0
|
OH
|
C:TYR156
|
3.9
|
53.5
|
1.0
|
ND1
|
C:HIS188
|
4.4
|
72.6
|
1.0
|
N5A
|
C:CSF3001
|
4.4
|
47.2
|
1.0
|
CD2
|
C:HIS188
|
4.5
|
71.9
|
1.0
|
PA
|
C:CSF3001
|
4.6
|
45.6
|
1.0
|
O3A
|
C:CSF3001
|
4.7
|
45.8
|
1.0
|
O7A
|
C:CSF3001
|
4.8
|
42.8
|
1.0
|
C7A
|
C:CSF3001
|
5.0
|
42.3
|
1.0
|
CZ
|
C:TYR156
|
5.0
|
52.6
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 1ro7
Go back to
Fluorine Binding Sites List in 1ro7
Fluorine binding site 4 out
of 4 in the Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F4001
b:43.3
occ:1.00
|
F3A
|
C:CSF4001
|
0.0
|
43.3
|
1.0
|
C3A
|
C:CSF4001
|
1.4
|
41.0
|
1.0
|
C2A
|
C:CSF4001
|
2.2
|
41.0
|
1.0
|
C4A
|
C:CSF4001
|
2.4
|
43.0
|
1.0
|
O4A
|
C:CSF4001
|
2.7
|
43.9
|
1.0
|
C1A
|
C:CSF4001
|
2.8
|
40.1
|
1.0
|
NE2
|
D:HIS188
|
3.0
|
57.4
|
1.0
|
C5A
|
C:CSF4001
|
3.1
|
43.0
|
1.0
|
O6A
|
C:CSF4001
|
3.2
|
39.2
|
1.0
|
O1A
|
C:CSF4001
|
3.3
|
41.3
|
1.0
|
OBA
|
C:CSF4001
|
3.3
|
40.2
|
1.0
|
CD2
|
D:HIS188
|
3.5
|
56.2
|
1.0
|
OAA
|
C:CSF4001
|
3.5
|
40.1
|
1.0
|
CE1
|
D:HIS188
|
3.5
|
56.2
|
1.0
|
C6A
|
C:CSF4001
|
3.8
|
41.8
|
1.0
|
CG2
|
D:THR131
|
4.3
|
32.1
|
1.0
|
ND1
|
D:HIS188
|
4.3
|
56.1
|
1.0
|
CG
|
D:HIS188
|
4.3
|
55.1
|
1.0
|
N5A
|
C:CSF4001
|
4.4
|
45.6
|
1.0
|
CA
|
D:THR131
|
4.6
|
28.7
|
1.0
|
CB
|
D:THR131
|
4.6
|
29.0
|
1.0
|
O3'
|
C:CSF4001
|
4.8
|
40.0
|
1.0
|
O7A
|
C:CSF4001
|
4.8
|
41.7
|
1.0
|
C7A
|
C:CSF4001
|
5.0
|
41.8
|
1.0
|
PA
|
C:CSF4001
|
5.0
|
38.9
|
1.0
|
|
Reference:
C.P.Chiu,
A.G.Watts,
L.L.Lairson,
M.Gilbert,
D.Lim,
W.W.Wakarchuk,
S.G.Withers,
N.C.Strynadka.
Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analog. Nat.Struct.Mol.Biol. V. 11 163 2004.
ISSN: ISSN 1545-9993
PubMed: 14730352
DOI: 10.1038/NSMB720
Page generated: Wed Jul 31 12:41:59 2024
|