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...
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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 25 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 21 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 (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2BF6 - SIA C11 H19 N O9 CC(=O)N[C@....
2 3H72 - SIA C11 H19 N O9 CC(=O)N[C@....
3 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
4 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
5 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
6 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
7 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
8 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
9 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
10 4YW2 Kd = 1.6 mM SIA GAL n/a n/a
11 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
12 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
13 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
14 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CNP; Similar ligands found: 32
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 SIA CMO 0.549296 0.777778
6 SFJ 0.486111 0.807692
7 FSI 0.479452 0.792453
8 79J 0.467532 0.823529
9 SIA SIA 0.45977 0.767857
10 SLB SIA 0.45977 0.767857
11 SIA SIA SIA SLB 0.454545 0.767857
12 SLB SIA SIA 0.454545 0.767857
13 SLB SIA SIA SIA SIA 0.454545 0.767857
14 SIA SIA SIA SIA SIA SIA SIA 0.454545 0.767857
15 MN0 0.454545 0.792453
16 6KL 0.447368 0.75
17 42D 0.447368 0.773585
18 18D 0.447368 0.84
19 GAL SIA 0.443182 0.781818
20 NGC 0.44 0.82
21 NXD 0.439024 0.736842
22 SIA GAL 0.438202 0.796296
23 SID 0.432099 0.727273
24 SIA SIA SIA 0.430108 0.767857
25 MUS 0.427083 0.741379
26 SIA WIA 0.423913 0.716667
27 SIA NAG 0.423913 0.758621
28 SIA 2FG 0.423913 0.741379
29 SKD 0.407895 0.773585
30 RP6 0.407407 0.897959
31 AXP 0.402597 0.732143
32 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: 9
This union binding pocket(no: 1) in the query (biounit: 4sli.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QN6 LNV 0.003372 0.41345 1.27877
2 5B2D SLT 0.0002691 0.47423 1.63599
3 3TIC ZMR 0.004124 0.40977 2.34542
4 4U6D 3DY 0.000495 0.48252 2.41546
5 2CIX CEJ 0.009157 0.42727 4.34783
6 4QN7 G39 0.005936 0.4081 5.89744
7 4HZX G39 0.003565 0.40678 6.70103
8 4B7J G39 0.005512 0.4137 7.46269
9 3A72 AHR AHR 0.004913 0.40544 10.4225
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