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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
5FD0 2 Å EC: 3.2.1.52 STREPTOMYCES PLICATUS N-ACETYL-BETA-HEXOSAMINIDASE IN COMPLE NAGLUCAL STREPTOMYCES PLICATUS FAMILY 20 GLYCOSIDE HYDROLASE SPHEX GH20 NAG-GLUCAL HEXOSAMINIDASE GLYCOSIDASE INHIBITOR HYDROLASE
Ref.: N-ACETYL GLYCALS ARE TIGHT-BINDING AND ENVIRONMENTA INSENSITIVE INHIBITORS OF HEXOSAMINIDASES. CHEM.COMMUN.(CAMB.) V. 52 7943 2016
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 : 5FD0; Ligand: NAG; Similar sites found with APoc: 21
This union binding pocket(no: 1) in the query (biounit: 5fd0.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3N29 GOL 0.956938
2 5CAD PCA 1.02041
3 5GNX BGC 1.49893
4 1UDY CS8 2.0202
5 3MYU VIB 2.61628
6 5V3D FCN 2.75862
7 6F9G PUT 3.11526
8 5EO8 TFU 3.21543
9 2WL9 MBD 3.60656
10 5KGS 6SR 3.93873
11 3W25 XYP XYP 4.16667
12 3IU9 T07 4.51389
13 1W3T 3GR 5.78231
14 1X8D RNS 6.73077
15 3SCM LGN 10.101
16 5GPG RAP 10.7527
17 5GLT BGC GAL NAG GAL 10.9155
18 5A6B OAN 16.2109
19 4AZC NGW 22.6244
20 4JAW GAL NGT 28.9062
21 4JAW NGT GAL 28.9062
Pocket No.: 2; Query (leader) PDB : 5FD0; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fd0.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5FD0; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5fd0.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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