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 30 families.
1 3PJQ - GLC GAL n/a n/a
2 1S0J - MUS C21 H25 N O11 CC1=CC(=O)....
3 1S0I - GLC GAL SIA n/a n/a
4 1MS8 - DAN C11 H17 N O8 CC(=O)N[C@....
5 1MS0 - BGC GAL n/a n/a
6 1MS9 - BGC GAL n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 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 - GLC GAL n/a n/a
4 1S0J - MUS C21 H25 N O11 CC1=CC(=O)....
5 1S0I - GLC GAL SIA n/a n/a
6 1MS8 - DAN C11 H17 N O8 CC(=O)N[C@....
7 1MS0 - BGC GAL n/a n/a
8 1MS9 - BGC GAL n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 - GLC GAL n/a n/a
4 1S0J - MUS C21 H25 N O11 CC1=CC(=O)....
5 1S0I - GLC GAL SIA n/a n/a
6 1MS8 - DAN C11 H17 N O8 CC(=O)N[C@....
7 1MS0 - BGC GAL n/a n/a
8 1MS9 - BGC GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MUS; Similar ligands found: 21
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 SIA SIA SIA 0.451923 0.79661
6 SLB SIA SIA 0.451923 0.79661
7 SLB SIA SIA SIA 0.451923 0.79661
8 SIA SIA SIA SIA SIA SIA SIA 0.451923 0.79661
9 SIA 0.449438 0.796296
10 SLB 0.449438 0.796296
11 MN0 0.43617 0.758621
12 BND 0.428571 0.779661
13 CNP 0.427083 0.741379
14 GAL SIA 0.423077 0.793103
15 PH5 0.420561 0.766667
16 SID 0.418367 0.728814
17 NXD 0.41 0.709677
18 SIA SIA SIA 0.405405 0.79661
19 NAG SIA 0.4 0.758065
20 2FG SIA 0.4 0.741935
21 6KL 0.4 0.721311
Similar Ligands (3D)
Ligand no: 1; Ligand: MUS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MS9; Ligand: BGC GAL; 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: 1ms9.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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