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Receptor
PDB id Resolution Class Description Source Keywords
1NOW 2.2 Å EC: 3.2.1.52 HUMAN LYSOSOMAL BETA-HEXOSAMINIDASE ISOFORM B IN COMPLEX WIT 4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINIC HLORIDE (GALNAC-ISOFAGOMINE) HOMO SAPIENS (BETA/ALPHA)8-BARREL HOMODIMER FAMILY 20 GLYCOSIDASE HYDR
Ref.: CRYSTAL STRUCTURE OF HUMAN BETA-HEXOSAMINIDASE B: UNDERSTANDING THE MOLECULAR BASIS OF SANDHOFF AND T DISEASE J.MOL.BIOL. V. 327 1093 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:558;
A:559;
B:559;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IFG A:557;
B:558;
Valid;
Valid;
none;
none;
submit data
204.224 C8 H16 N2 O4 CC(=O...
NAG NAG A:2;
B:4;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
SO4 B:557;
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
1NOW 2.2 Å EC: 3.2.1.52 HUMAN LYSOSOMAL BETA-HEXOSAMINIDASE ISOFORM B IN COMPLEX WIT 4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINIC HLORIDE (GALNAC-ISOFAGOMINE) HOMO SAPIENS (BETA/ALPHA)8-BARREL HOMODIMER FAMILY 20 GLYCOSIDASE HYDR
Ref.: CRYSTAL STRUCTURE OF HUMAN BETA-HEXOSAMINIDASE B: UNDERSTANDING THE MOLECULAR BASIS OF SANDHOFF AND T DISEASE J.MOL.BIOL. V. 327 1093 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1O7A - GDL C8 H13 N O6 CC(=O)N[C@....
2 1NOW - IFG C8 H16 N2 O4 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1O7A - GDL C8 H13 N O6 CC(=O)N[C@....
2 1NOW - IFG C8 H16 N2 O4 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1O7A - GDL C8 H13 N O6 CC(=O)N[C@....
2 1NOW - IFG C8 H16 N2 O4 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 : 1NOW; Ligand: IFG; Similar sites found with APoc: 19
This union binding pocket(no: 1) in the query (biounit: 1now.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2CER PGI 1.63599
2 4C0C WVH 1.92719
3 1HV9 UD1 2.19298
4 3QCJ NX4 2.90323
5 3LGS ADE 2.99625
6 3LGS SAH 2.99625
7 2I8T GDD 3.59281
8 5A6B OAN 3.74753
9 3MYU VIB 3.77907
10 4AZC NGW 4.29864
11 4ZE0 VOR 4.73373
12 1ZB6 GST 6.51466
13 3G5N PB2 6.72269
14 1YKD CMP 7.03518
15 5XNA SHV 8.69565
16 5HA0 LTD 8.97436
17 4JAW NGT GAL 23.4714
18 4JAW GAL NGT 23.4714
19 1WBI BTN 26.3566
Pocket No.: 2; Query (leader) PDB : 1NOW; Ligand: IFG; 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: 1now.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NOW; Ligand: IFG; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1now.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZDT PEF 2.90456
2 3MPB FRU 3.25203
3 2B4Q NAP 4.34783
4 2ZSC BTN 5.67376
5 3E2M E2M 8.10811
6 5GLT BGC GAL NAG GAL 10.5634
Pocket No.: 4; Query (leader) PDB : 1NOW; Ligand: IFG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1now.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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