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: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA GAL SIA 1 1
2 SIA GAL A2G 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 BGC GAL SIA 0.765306 0.961538
7 GAL BGC SIA 0.765306 0.961538
8 GLA GLC SIA 0.765306 0.961538
9 SIA GAL BGC 0.765306 0.961538
10 BGC SIA GAL 0.765306 0.961538
11 SIA GAL GLC 0.765306 0.961538
12 GAL SIA NGA GAL SIA 0.757282 1
13 SIA GAL NAG GAL 0.754902 0.981132
14 NAG FUC SIA GAL 0.745283 1
15 NDG FUC SIA GAL 0.745283 1
16 SIA GAL NAG FUC 0.745283 1
17 FUC NDG GAL SIA 0.745283 1
18 SIA GAL NDG FUC 0.745283 1
19 SIA GLA NAG FUC 0.745283 1
20 SIA GAL NAG 0.72549 0.945455
21 GAL SIA 0.725275 0.961538
22 NAG GAL NGC 0.714286 0.962264
23 SIA GAL NGS 0.71028 0.787879
24 BGC GAL SIA NGA GAL SIA 0.696429 1
25 BGC GAL SIA SIA GAL NGA 0.696429 1
26 SIA GAL NDG SIA 0.685185 0.945455
27 SIA GLA NGS FUC 0.681035 0.787879
28 SIA SIA GAL NGA GAL SIA 0.672414 0.981132
29 BGC SIA SIA GAL 0.669643 0.981132
30 SIA SIA GLA BGC 0.669643 0.981132
31 SIA 2FG 0.666667 0.892857
32 SIA GAL MAG FUC 0.666667 0.962264
33 SIA SIA GAL NGA GAL 0.666667 0.981132
34 SIA GAL NGA GAL 0.66055 1
35 GAL SIA NGA GAL 0.66055 1
36 MN0 GAL GLC 0.650943 0.924528
37 NGC GAL NGA POL AZI 0.646552 0.784615
38 GAL NGA GAL SIA 0.645455 0.981132
39 4U2 0.644231 0.980769
40 BGC GAL SIA NGA GAL 0.632479 1
41 GAL NGA GAL BGC SIA 0.632479 1
42 SIA GAL BGC NGA GAL 0.632479 1
43 GAL NGA SIA GAL BGC 0.632479 1
44 SIA SIA GAL 0.628571 0.981132
45 SLT 0.628571 0.942308
46 SIA GAL 0.622449 0.924528
47 NGC MBG 0.62 0.907407
48 SIA GAL NGA 0.59633 1
49 BGC GAL SIA NGA 0.576271 1
50 GAL BGC SIA NGA 0.576271 1
51 SIA GAL BGC NGA 0.576271 1
52 SIA NAG GAL GAL 0.560345 0.981132
53 BGC GAL CEQ SLB NGA GAL SIA SIA 0.550725 0.83871
54 SIA NAG GAL 0.54386 0.945455
55 NAG GAL SIA 0.535088 0.981132
56 SIA GAL BGC 16C 0.532847 0.83871
57 GAL TNR SIA 0.529412 0.945455
58 BGC 18C GAL SIA 0.52518 0.83871
59 SIA GAL SIA BGC NGA 0.515152 0.981132
60 SIA GAL SIA GLC NGA 0.515152 0.981132
61 SIA GAL NAG GAL BGC 0.507812 0.981132
62 SIA GAL NAG GAL GLC 0.507812 0.981132
63 BGC GAL NAG SIA GAL 0.507812 0.981132
64 GAL NAG SIA GAL 0.504065 0.981132
65 4U1 0.483051 0.962264
66 A2G GAL 0.478261 0.865385
67 GAL NGA 0.478261 0.865385
68 GAL A2G 0.478261 0.865385
69 4U0 0.474576 0.924528
70 GC4 NAG 0.46 0.903846
71 BGC 18C GAL NGA SIA GAL 0.458599 0.83871
72 MNA 0.452632 0.851852
73 SIA GAL SIA BGC NGA CEQ 0.44898 0.8
74 NAG BDP 0.44898 0.903846
75 SIA SIA 0.444444 0.962264
76 SLB SIA 0.444444 0.962264
77 SIA NAG 0.441441 0.910714
78 SLB SIA SIA 0.440367 0.962264
79 SIA SIA SIA SIA SIA SIA SIA 0.440367 0.962264
80 SIA SIA SIA 0.433628 0.962264
81 NAG A2G 0.418367 0.923077
82 NAG NGA 0.418367 0.923077
83 SIA WIA 0.415929 0.894737
84 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.405594 0.962963
85 NAG BDP NAG BDP NAG BDP NAG 0.4 0.961538
86 UCD 0.4 0.851852
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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