Receptor
PDB id Resolution Class Description Source Keywords
2X61 1.95 Å EC: 2.4.99.- CRYSTAL STRUCTURE OF THE SIALYLTRANSFERASE CST-II IN COMPLEX TRISACCHARIDE ACCEPTOR AND CMP CAMPYLOBACTER JEJUNI GTA TRANSFERASE GLYCOSYLTRANSFERASE
Ref.: STRUCTURAL AND KINETIC ANALYSIS OF SUBSTRATE BINDING TO THE SIALYLTRANSFERASE CST-II FROM CAMPYLOBACTER JEJUNI. J.BIOL.CHEM. V. 286 35922 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1262;
A:1265;
B:1264;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CH A:1264;
B:1262;
Valid;
Valid;
none;
none;
submit data
324.204 C9 H15 N3 O8 P C1=C(...
EDO A:1266;
B:1263;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MPD A:1263;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NGA GAL SIA A:1259;
B:1259;
Valid;
Valid;
none;
none;
submit data
673.598 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X61 1.95 Å EC: 2.4.99.- CRYSTAL STRUCTURE OF THE SIALYLTRANSFERASE CST-II IN COMPLEX TRISACCHARIDE ACCEPTOR AND CMP CAMPYLOBACTER JEJUNI GTA TRANSFERASE GLYCOSYLTRANSFERASE
Ref.: STRUCTURAL AND KINETIC ANALYSIS OF SUBSTRATE BINDING TO THE SIALYLTRANSFERASE CST-II FROM CAMPYLOBACTER JEJUNI. J.BIOL.CHEM. V. 286 35922 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2X62 - CH C9 H15 N3 O8 P C1=C(NC(=O....
2 1RO8 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 2X63 - C C9 H14 N3 O8 P C1=CN(C(=O....
4 2X61 - CH C9 H15 N3 O8 P C1=C(NC(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2X62 - CH C9 H15 N3 O8 P C1=C(NC(=O....
2 1RO8 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
3 2X63 - C C9 H14 N3 O8 P C1=CN(C(=O....
4 2X61 - CH C9 H15 N3 O8 P C1=C(NC(=O....
5 2WQQ - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2P2V - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
2 2X62 - CH C9 H15 N3 O8 P C1=C(NC(=O....
3 1RO8 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 2X63 - C C9 H14 N3 O8 P C1=CN(C(=O....
5 2X61 - CH C9 H15 N3 O8 P C1=C(NC(=O....
6 2WQQ - CSF C20 H30 F N4 O16 P CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CH 1 1
2 NMN 0.407407 0.849315
Ligand no: 2; Ligand: NGA GAL SIA; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL A2G 1 1
2 NGA GAL SIA 1 1
3 SIA GAL NAG SIA 0.838384 0.981132
4 NAG SIA GAL 0.783505 1
5 SIA 2FG NAG 0.777778 0.928571
6 SIA GAL GLC 0.765306 0.961538
7 GAL BGC SIA 0.765306 0.961538
8 BGC GAL SIA 0.765306 0.961538
9 GLA GLC SIA 0.765306 0.961538
10 BGC SIA GAL 0.765306 0.961538
11 SIA GAL BGC 0.765306 0.961538
12 GAL SIA NGA GAL SIA 0.757282 1
13 SIA GAL NAG GAL 0.754902 0.981132
14 SIA GLA NAG FUC 0.745283 1
15 NAG FUC SIA GAL 0.745283 1
16 FUC NDG GAL SIA 0.745283 1
17 NDG FUC SIA GAL 0.745283 1
18 SIA GAL NAG FUC 0.745283 1
19 SIA GAL NDG FUC 0.745283 1
20 GAL SIA 0.725275 0.961538
21 SIA GAL 0.725275 0.961538
22 NAG GAL NGC 0.714286 0.962264
23 SIA GAL NGS 0.71028 0.787879
24 BGC GAL SIA SIA GAL NGA 0.696429 1
25 BGC GAL SIA NGA GAL SIA 0.696429 1
26 SIA GAL NGA GLA GAL BGC 0.690265 1
27 SIA GAL NDG SIA 0.685185 0.945455
28 SIA GLA NGS FUC 0.681035 0.787879
29 SIA SIA GAL NGA GAL SIA 0.672414 0.981132
30 BGC SIA SIA GAL 0.669643 0.981132
31 SIA SIA GLA BGC 0.669643 0.981132
32 SIA SIA GAL NGA GAL 0.666667 0.981132
33 SIA 2FG 0.666667 0.892857
34 SIA GAL MAG FUC 0.666667 0.962264
35 NAG GAL FUC GAL SIA 0.66087 1
36 GAL SIA NGA GAL 0.66055 1
37 SIA GAL NGA GAL 0.66055 1
38 MN0 GAL GLC 0.650943 0.924528
39 NGC GAL NGA POL AZI 0.646552 0.784615
40 GAL NGA GAL SIA 0.645455 0.981132
41 4U2 0.644231 0.980769
42 GAL NGA SIA GAL BGC 0.632479 1
43 BGC GAL SIA NGA GAL 0.632479 1
44 SIA GAL BGC NGA GAL 0.632479 1
45 GAL NGA GAL BGC SIA 0.632479 1
46 SIA SIA GAL 0.628571 0.981132
47 SLT 0.628571 0.942308
48 NGC MBG 0.62 0.907407
49 SIA GAL NGA 0.59633 1
50 SIA GAL BGC NGA 0.576271 1
51 GAL BGC SIA NGA 0.576271 1
52 BGC GAL SIA NGA 0.576271 1
53 NAG GAL BGC SIA 0.576271 1
54 SIA NAG GAL GAL 0.560345 0.981132
55 SIA GAL BGC NGA GAL FUC 0.553846 1
56 BGC GAL CEQ SLB NGA GAL SIA SIA 0.550725 0.83871
57 SIA NAG GAL 0.54386 0.945455
58 SIA GAL NAG 0.535088 0.981132
59 NAG GAL SIA 0.535088 0.981132
60 SIA GAL BGC 16C 0.532847 0.83871
61 GAL TNR SIA 0.529412 0.945455
62 BGC 18C GAL SIA 0.52518 0.83871
63 SIA GAL SIA GLC NGA 0.515152 0.981132
64 SIA GAL SIA BGC NGA 0.515152 0.981132
65 SIA GAL NAG GAL GLC 0.507812 0.981132
66 SIA GAL NAG GAL BGC 0.507812 0.981132
67 BGC GAL NAG SIA GAL 0.507812 0.981132
68 GAL NAG SIA GAL 0.504065 0.981132
69 4U1 0.483051 0.962264
70 GAL A2G 0.478261 0.865385
71 GAL NAG 0.478261 0.865385
72 GAL NGA 0.478261 0.865385
73 NAG GAL 0.478261 0.865385
74 4U0 0.474576 0.924528
75 GC4 NAG 0.46 0.903846
76 BGC 18C GAL NGA SIA GAL 0.458599 0.83871
77 MNA 0.452632 0.851852
78 SIA GAL SIA BGC NGA CEQ 0.44898 0.8
79 NAG BDP 0.44898 0.903846
80 SIA SIA 0.444444 0.962264
81 SLB SIA 0.444444 0.962264
82 SIA NAG 0.441441 0.910714
83 SLB SIA SIA 0.440367 0.962264
84 SIA SIA SIA SIA SIA SIA SIA 0.440367 0.962264
85 SIA SIA SIA 0.433628 0.962264
86 NAG A2G 0.418367 0.923077
87 NAG NGA 0.418367 0.923077
88 SIA WIA 0.415929 0.894737
89 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.405594 0.962963
90 UCD 0.4 0.851852
91 NAG BDP NAG BDP NAG BDP NAG 0.4 0.961538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2x61.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2x61.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2x61.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2x61.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2X61; Ligand: NGA GAL SIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2x61.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2x61.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2x61.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2x61.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2X61; Ligand: CH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2x61.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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