Receptor
PDB id Resolution Class Description Source Keywords
1S0J 1.65 Å EC: 3.2.1.18 TRYPANOSOMA CRUZI TRANS-SIALIDASE IN COMPLEX WITH MUNANA (MICHAELIS COMPLEX) TRYPANOSOMA CRUZI TRANSGLYCOSIDASE MICHAELIS COMPLEX TRYPANOSOMA CRUZI HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE CATALYTIC MECHANISM OF TRYPANOSOMA CRUZI TRANS-SIALIDASE. STRUCTURE V. 12 775 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MUS A:700;
Valid;
none;
submit data
467.423 C21 H25 N O11 CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MS9 1.58 Å EC: 3.2.1.18 TRICLINIC FORM OF TRYPANOSOMA CRUZI TRANS-SIALIDASE, IN COMP LACTOSE TRYPANOSOMA CRUZI SIALIDASE TRANS-GLYCOSYLATION PROTEIN-ACRBOHYDRATE INTERACBETA-PROPELLER HYDROLASE
Ref.: THE CRYSTAL STRUCTURE AND MODE OF ACTION OF TRANS-S A KEY ENZYME OF TRYPANOSOMA CRUZI PATHOGENESIS MOL.CELL V. 10 757 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 3PJQ - LBT C12 H22 O11 C([C@@H]1[....
2 1S0J - MUS C21 H25 N O11 CC1=CC(=O)....
3 1S0I - SLT C23 H39 N O19 CC(=O)N[C@....
4 1MS8 - DAN C11 H17 N O8 CC(=O)N[C@....
5 1MS0 - LAT C12 H22 O11 C([C@@H]1[....
6 1MS9 - LAT C12 H22 O11 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1N1T - DAN C11 H17 N O8 CC(=O)N[C@....
2 1N1V Ki = 140 uM DAN C11 H17 N O8 CC(=O)N[C@....
3 3PJQ - LBT C12 H22 O11 C([C@@H]1[....
4 1S0J - MUS C21 H25 N O11 CC1=CC(=O)....
5 1S0I - SLT C23 H39 N O19 CC(=O)N[C@....
6 1MS8 - DAN C11 H17 N O8 CC(=O)N[C@....
7 1MS0 - LAT C12 H22 O11 C([C@@H]1[....
8 1MS9 - LAT C12 H22 O11 C([C@@H]1[....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1N1T - DAN C11 H17 N O8 CC(=O)N[C@....
2 1N1V Ki = 140 uM DAN C11 H17 N O8 CC(=O)N[C@....
3 3PJQ - LBT C12 H22 O11 C([C@@H]1[....
4 1S0J - MUS C21 H25 N O11 CC1=CC(=O)....
5 1S0I - SLT C23 H39 N O19 CC(=O)N[C@....
6 1MS8 - DAN C11 H17 N O8 CC(=O)N[C@....
7 1MS0 - LAT C12 H22 O11 C([C@@H]1[....
8 1MS9 - LAT C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MUS; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 MUS 1 1
2 MNA 0.534884 0.789474
3 SIA CMO 0.494382 0.775862
4 SIA SIA 0.456311 0.79661
5 SLB SIA 0.456311 0.79661
6 SLB SIA SIA 0.451923 0.79661
7 SIA SIA SIA SLB 0.451923 0.79661
8 SIA SIA SIA SIA SIA SIA SIA 0.451923 0.79661
9 SLB SIA SIA SIA SIA 0.451923 0.79661
10 SLB 0.449438 0.796296
11 SIA 0.449438 0.796296
12 MN0 0.43617 0.758621
13 SLT 0.434783 0.807018
14 BND 0.428571 0.779661
15 CNP 0.427083 0.741379
16 4U2 0.422414 0.810345
17 PH5 0.420561 0.766667
18 SID 0.418367 0.728814
19 GAL SIA 0.415094 0.779661
20 4U0 0.411765 0.793103
21 SIA GAL 0.411215 0.793103
22 NXD 0.41 0.709677
23 SIA SIA SIA 0.405405 0.79661
24 SIA GAL BGC 0.403361 0.793103
25 GAL BGC SIA 0.403361 0.793103
26 BGC GAL SIA 0.403361 0.793103
27 SIA GAL GLC 0.403361 0.793103
28 BGC SIA GAL 0.403361 0.793103
29 GLA GLC SIA 0.403361 0.793103
30 SIA BGC GAL 0.403361 0.793103
31 SIA 2FG 0.4 0.741935
32 6KL 0.4 0.721311
33 SIA NAG 0.4 0.758065
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MS9; Ligand: LAT; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 1ms9.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QN7 G39 0.00516 0.41305 1.53846
2 1IGW PYR 0.0152 0.41259 1.84332
3 1QMG DMV 0.0173 0.41024 2.09924
4 4B7J G39 0.005115 0.41741 2.34542
5 4QN6 LNV 0.004298 0.41261 4.60358
6 1NC4 DOF 0.02184 0.40125 5.5814
7 4HZX G39 0.004617 0.41334 6.4433
8 5B2D SLT 0.0002855 0.47564 6.54397
9 3TIC ZMR 0.003719 0.4154 10.661
Pocket No.: 2; Query (leader) PDB : 1MS9; Ligand: LAT; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 1ms9.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QM5 PLP 0.01215 0.41933 2.77778
2 3K8L CEX 0.01516 0.41564 3.08642
3 4GZP G39 0.003851 0.41501 4.3257
4 3KO0 TFP 0.01124 0.41755 5.94059
5 5M1Z 6LW AHR 0.005352 0.40873 14.9864
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