Receptor
PDB id Resolution Class Description Source Keywords
1JAK 1.75 Å EC: 3.2.1.52 STREPTOMYCES PLICATUS BETA-N-ACETYLHEXOSAMINIDASE IN COMPLEX 3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDC HLORIDE (IFG) STREPTOMYCES PLICATUS GLYCOSIDE HYDROLASE FAMILY 20 BETA-N-ACETYLHEXOSAMINIDASESUBSTRATE-ASSISTED CATALYSIS ALPHA/BETA BARREL ISOFAGOMININHIBITOR COMPLEX HYDROLASE
Ref.: BIOCHEMICAL AND STRUCTURAL ASSESSMENT OF THE 1-N-AZ GALNAC-ISOFAGOMINE AS A POTENT FAMILY 20 BETA-N-ACETYLHEXOSAMINIDASE INHIBITOR. J.BIOL.CHEM. V. 276 42131 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:606;
A:607;
A:608;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:602;
A:603;
A:604;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IFG A:601;
Valid;
none;
Ki = 2.7 uM
204.224 C8 H16 N2 O4 CC(=O...
SO4 A:605;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JAK 1.75 Å EC: 3.2.1.52 STREPTOMYCES PLICATUS BETA-N-ACETYLHEXOSAMINIDASE IN COMPLEX 3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDC HLORIDE (IFG) STREPTOMYCES PLICATUS GLYCOSIDE HYDROLASE FAMILY 20 BETA-N-ACETYLHEXOSAMINIDASESUBSTRATE-ASSISTED CATALYSIS ALPHA/BETA BARREL ISOFAGOMININHIBITOR COMPLEX HYDROLASE
Ref.: BIOCHEMICAL AND STRUCTURAL ASSESSMENT OF THE 1-N-AZ GALNAC-ISOFAGOMINE AS A POTENT FAMILY 20 BETA-N-ACETYLHEXOSAMINIDASE INHIBITOR. J.BIOL.CHEM. V. 276 42131 2001
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1JAK Ki = 2.7 uM IFG C8 H16 N2 O4 CC(=O)N[C@....
2 1M01 Kd = 3 mM NAG C8 H15 N O6 CC(=O)N[C@....
3 5FCZ Ki = 68 uM TNX C8 H13 N O4 S CC(=S)NC1=....
4 1HP5 - NGT C8 H13 N O4 S CC1=N[C@@H....
5 5FD0 Ki = 2.4 uM NAG C8 H15 N O6 CC(=O)N[C@....
6 4C7F - GC2 C10 H18 N2 O4 CC(=O)N[C@....
7 1M04 - NAG C8 H15 N O6 CC(=O)N[C@....
8 4C7G - NGO C8 H14 N O5 CC1=[NH+][....
9 1M03 - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1JAK Ki = 2.7 uM IFG C8 H16 N2 O4 CC(=O)N[C@....
2 1M01 Kd = 3 mM NAG C8 H15 N O6 CC(=O)N[C@....
3 5FCZ Ki = 68 uM TNX C8 H13 N O4 S CC(=S)NC1=....
4 1HP5 - NGT C8 H13 N O4 S CC1=N[C@@H....
5 5FD0 Ki = 2.4 uM NAG C8 H15 N O6 CC(=O)N[C@....
6 4C7F - GC2 C10 H18 N2 O4 CC(=O)N[C@....
7 1M04 - NAG C8 H15 N O6 CC(=O)N[C@....
8 4C7G - NGO C8 H14 N O5 CC1=[NH+][....
9 1M03 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1JAK Ki = 2.7 uM IFG C8 H16 N2 O4 CC(=O)N[C@....
2 1M01 Kd = 3 mM NAG C8 H15 N O6 CC(=O)N[C@....
3 5FCZ Ki = 68 uM TNX C8 H13 N O4 S CC(=S)NC1=....
4 1HP5 - NGT C8 H13 N O4 S CC1=N[C@@H....
5 5FD0 Ki = 2.4 uM NAG C8 H15 N O6 CC(=O)N[C@....
6 4C7F - GC2 C10 H18 N2 O4 CC(=O)N[C@....
7 1M04 - NAG C8 H15 N O6 CC(=O)N[C@....
8 4C7G - NGO C8 H14 N O5 CC1=[NH+][....
9 1M03 - NAG C8 H15 N O6 CC(=O)N[C@....
10 3SUT Ki = 0.014 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
11 3SUV - NOK C8 H16 N2 O4 CC(=O)N[C@....
12 3SUU Ki = 0.03 uM OGN C15 H19 N3 O7 CC(=O)N[C@....
13 3GH7 - NGA C8 H15 N O6 CC(=O)N[C@....
14 3SUR Ki = 70 uM NGT C8 H13 N O4 S CC1=N[C@@H....
15 3SUS Ki = 71 uM GNL C8 H13 N O4 S CC1=N[C@@H....
16 3SUW Ki = 20 uM GC2 C10 H18 N2 O4 CC(=O)N[C@....
17 3GH5 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IFG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IFG 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JAK; Ligand: IFG; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 1jak.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N29 GOL 0.009466 0.41726 0.956938
2 2W47 UNF 0.01486 0.40821 3.47222
3 2WL9 MBD 0.01715 0.4037 3.60656
4 3OO6 GAL 0.01705 0.40028 3.61446
5 3SCM LGN 0.04311 0.41047 10.101
6 5A6B OAN 0.00006329 0.42128 16.2109
7 4AZC NGW 0.000001877 0.46975 22.6244
8 4JAW NGT GAL 0.000009195 0.54185 28.9062
9 4JAW GAL NGT 0.00002981 0.50613 28.9062
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