Receptor
PDB id Resolution Class Description Source Keywords
2X62 2.2 Å EC: 2.4.99.- CRYSTAL STRUCTURE OF THE SIALYLTRANSFERASE CST-II Y81F IN CO WITH CMP CAMPYLOBACTER JEJUNI GLYCOSYLTRANSFERASE GTA TRANSFERASE
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
CH A:1261;
B:1261;
 Valid;
Valid;
 none;
none;
 submit data
324.204 C9 H15 N3 O8 P C1=C(...
EDO A:1260;
B:1260;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
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 BINDIN 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 8 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 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....
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 6 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 (2D)
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
Similar Ligands (3D)
Ligand no: 1; Ligand: CH; Similar ligands found: 82
No: Ligand Similarity coefficient
1 U5P 0.9980
2 C 0.9913
3 PSU 0.9847
4 C5P 0.9807
5 FN5 0.9807
6 H2U 0.9799
7 UMP 0.9709
8 DUS 0.9706
9 U 0.9654
10 TKW 0.9624
11 DU 0.9596
12 5FU 0.9577
13 NUP 0.9571
14 5BU 0.9571
15 U6M 0.9566
16 BMP 0.9564
17 BMQ 0.9564
18 DDN 0.9543
19 DCM 0.9529
20 DC 0.9529
21 UMC 0.9510
22 UFP 0.9506
23 BRU 0.9482
24 AIR 0.9479
25 UP6 0.9419
26 TMP 0.9402
27 5CM 0.9387
28 FNU 0.9367
29 AMP 0.9364
30 C2R 0.9361
31 6CN 0.9345
32 CAR 0.9334
33 QBT 0.9332
34 DOC 0.9327
35 5IU 0.9321
36 8BR 0.9257
37 16B 0.9250
38 9L3 0.9232
39 CNU 0.9213
40 S5P 0.9198
41 IMP 0.9184
42 6AU 0.9178
43 AMZ 0.9176
44 5HM 0.9167
45 NEC 0.9153
46 IRN 0.9141
47 IRP 0.9106
48 D4M 0.9105
49 2DT 0.9105
50 FDM 0.9087
51 NIA 0.9083
52 DA 0.9072
53 8OP 0.9052
54 OMP 0.9034
55 JW5 0.9034
56 T3S 0.9024
57 NYM 0.9014
58 PFU 0.9011
59 CMP 0.9002
60 NCN 0.8928
61 5GP 0.8895
62 5HU 0.8892
63 N5O 0.8891
64 UDP 0.8874
65 CDP 0.8874
66 G 0.8861
67 UUA 0.8834
68 MTA 0.8830
69 5QT 0.8821
70 6SY 0.8788
71 SP1 0.8783
72 IMU 0.8775
73 PZB 0.8769
74 FMP 0.8769
75 URI 0.8752
76 8GM 0.8751
77 D5M 0.8723
78 RP1 0.8723
79 ZAS 0.8715
80 6MZ 0.8693
81 CTN 0.8690
82 5UD 0.8555
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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