Fluorine in PDB 1ro7: Structural Analysis of the Sialyltransferase Cstii From Campylobacter Jejuni in Complex with A Substrate Analogue, Cmp-3FNEUAC.

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

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 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 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 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 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

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