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Receptor
PDB id Resolution Class Description Source Keywords
1NP0 2.5 Å EC: 3.2.1.52 HUMAN LYSOSOMAL BETA-HEXOSAMINIDASE ISOFORM B IN COMPLEX WIT INTERMEDIATE ANALOGUE NAG-THIAZOLINE 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...
NAG NAG A:2;
B:4;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
NGT A:557;
B:558;
Valid;
Valid;
none;
none;
submit data
219.258 C8 H13 N O4 S CC1=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
1NP0 2.5 Å EC: 3.2.1.52 HUMAN LYSOSOMAL BETA-HEXOSAMINIDASE ISOFORM B IN COMPLEX WIT INTERMEDIATE ANALOGUE NAG-THIAZOLINE 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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1NP0 - NGT C8 H13 N O4 S CC1=N[C@@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1NP0 - NGT C8 H13 N O4 S CC1=N[C@@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1NP0 - NGT C8 H13 N O4 S CC1=N[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGT; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NGT 1 1
2 GNL 1 1
3 NHT 0.54717 0.833333
4 NB1 0.537037 0.918367
5 NGT GAL 0.492063 0.9
6 GAL NGT 0.492063 0.9
7 SN5 NGT 0.464789 0.818182
8 NGT NAG 0.464789 0.775862
9 NAG NAG NGT 0.428571 0.762712
10 SN5 SN5 NGT 0.428571 0.818182
11 BMA NGT MAN MAN 0.407407 0.9
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NP0; Ligand: NGT; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 1np0.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5LU5 M7P 2.53807
2 3E2M E2M 5.40541
3 1ZDT PEF 7.05394
4 1OTH PAO 8.62069
5 5XNA SHV 8.69565
6 3O3O 2RH 9.12863
7 1SWG BTN 9.375
8 4AZC NGW 10
9 1HV9 UD1 10.3448
10 3LPF Z77 10.3448
11 3MYU VIB 15.7895
12 1WBI BTN 17.8295
13 4ZE0 VOR 18.9655
14 5A6B OAN 32.6316
15 4JAW NGT GAL 34.7368
16 4JAW GAL NGT 34.7368
Pocket No.: 2; Query (leader) PDB : 1NP0; Ligand: NGT; 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: 1np0.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NP0; Ligand: NGT; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 1np0.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1YKD CMP 5.17241
2 4DW4 U5P 5.38922
3 1VB9 GLC GLC GLC GLC GLC GLC 7.89474
4 3STD MQ0 14.5455
Pocket No.: 4; Query (leader) PDB : 1NP0; Ligand: NGT; 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: 1np0.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NP0; Ligand: NGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1np0.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1NP0; Ligand: NGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1np0.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NP0; Ligand: NGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1np0.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1NP0; Ligand: NGT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1np0.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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