Receptor
PDB id Resolution Class Description Source Keywords
4SLI 1.8 Å EC: 3.2.1.18 LEECH INTRAMOLECULAR TRANS-SIALIDASE COMPLEXED WITH 2- PROPENYL-NEU5AC, AN INACTIVE SUBSTRATE ANALOGUE MACROBDELLA DECORA ENZYME INTRAMOLECULAR TRANS-SIALIDASE
Ref.: THE 1.8 A STRUCTURES OF LEECH INTRAMOLECULAR TRANS-SIALIDASE COMPLEXES: EVIDENCE OF ITS ENZYMATIC MECHANISM. J.MOL.BIOL. V. 285 323 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CNP A:760;
Valid;
none;
submit data
333.334 C14 H23 N O8 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4SLI 1.8 Å EC: 3.2.1.18 LEECH INTRAMOLECULAR TRANS-SIALIDASE COMPLEXED WITH 2- PROPENYL-NEU5AC, AN INACTIVE SUBSTRATE ANALOGUE MACROBDELLA DECORA ENZYME INTRAMOLECULAR TRANS-SIALIDASE
Ref.: THE 1.8 A STRUCTURES OF LEECH INTRAMOLECULAR TRANS-SIALIDASE COMPLEXES: EVIDENCE OF ITS ENZYMATIC MECHANISM. J.MOL.BIOL. V. 285 323 1999
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
2 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
3 2SLI - SKD C11 H17 N O8 CC(=O)N[C@....
4 1SLI - DAN C11 H17 N O8 CC(=O)N[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
2 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
3 2SLI - SKD C11 H17 N O8 CC(=O)N[C@....
4 1SLI - DAN C11 H17 N O8 CC(=O)N[C@....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2VK6 - DAN C11 H17 N O8 CC(=O)N[C@....
2 2YA5 - SIA C11 H19 N O9 CC(=O)N[C@....
3 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
4 4FPF ic50 = 38.9 uM JKK C9 H12 Cl N O3 S c1cc(cc(c1....
5 4FOQ - TAU C2 H7 N O3 S C(CS(=O)(=....
6 4FPC - MFY C9 H12 Cl N O3 S c1cc(ccc1C....
7 4FOY - D53 C9 H13 N O3 S c1ccc(cc1)....
8 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
9 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
10 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
11 4FPK ic50 = 57.4 uM IJ1 C10 H15 N O3 S Cc1cccc(c1....
12 4FQ4 - IJ4 C10 H14 F N O3 S Cc1cc(ccc1....
13 4FPY - 0V8 C9 H12 Br N O3 S c1cc(cc(c1....
14 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
15 4X47 ic50 = 1.4 mM DAN C11 H17 N O8 CC(=O)N[C@....
16 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
17 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
18 4YW2 Kd = 1.6 mM GAL SIA n/a n/a
19 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
20 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
21 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
22 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
23 4YZ5 Kd = 1.48 mM GLC GAL SIA n/a n/a
24 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
25 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
26 2SLI - SKD C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CNP; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 CNP 1 1
2 SIA 0.58209 0.875
3 SLB 0.58209 0.875
4 MNA 0.57971 0.792453
5 SFJ 0.486111 0.807692
6 FSI 0.479452 0.792453
7 79J 0.467532 0.823529
8 SIA SIA 0.45977 0.767857
9 SLB SIA 0.45977 0.767857
10 MN0 0.454545 0.792453
11 SLB SIA SIA 0.454545 0.767857
12 SIA SIA SIA SIA SIA SIA SIA 0.454545 0.767857
13 42D 0.447368 0.773585
14 6KL 0.447368 0.75
15 18D 0.447368 0.84
16 NGE 0.44 0.82
17 NGC 0.44 0.82
18 NXD 0.439024 0.736842
19 GAL SIA 0.438202 0.796296
20 SIA GAL 0.438202 0.796296
21 SID 0.432099 0.727273
22 SIA SIA SIA 0.430108 0.767857
23 MUS 0.427083 0.741379
24 SIA NAG 0.423913 0.758621
25 SIA 2FG 0.423913 0.741379
26 SIA WIA 0.423913 0.716667
27 SKD 0.407895 0.773585
28 RP6 0.407407 0.897959
29 AXP 0.402597 0.732143
30 EQP 0.402597 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4SLI; Ligand: CNP; 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: 4sli.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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