Receptor
PDB id Resolution Class Description Source Keywords
3l4z 2 Å EC: 3.2.1.20 CRYSTAL COMPLEX OF N-TERMINAL HUMAN MALTASE-GLUCOAMYLASE WIT SALACINOL HOMO SAPIENS GLYCOSIDE HYDROLASE FAMILY 31 CELL MEMBRANE DISULFIDE BONDGLYCOPROTEIN GLYCOSIDASE HYDROLASE MEMBRANE MULTIFUNCTIENZYME POLYMORPHISM SIGNAL-ANCHOR SULFATION TRANSMEMBRA
Ref.: NEW GLUCOSIDASE INHIBITORS FROM AN AYURVEDIC HERBAL TREATMENT FOR TYPE 2 DIABETES: STRUCTURES AND INHIB HUMAN INTESTINAL MALTASE-GLUCOAMYLASE WITH COMPOUND SALACIA RETICULATA. BIOCHEMISTRY V. 49 443 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:3001;
A:3002;
A:3003;
A:3004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAG A:2005;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG C:1;
B:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
SSD A:1001;
Valid;
none;
Ki = 0.19 uM
334.364 C9 H18 O9 S2 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3L4U 1.9 Å EC: 3.2.1.20 CRYSTAL COMPLEX OF N-TERMINAL HUMAN MALTASE-GLUCOAMYLASE WIT SULFONATED KOTALANOL HOMO SAPIENS GLYCOSIDE HYDROLASE FAMILY 31 CELL MEMBRANE DISULFIDE BONDGLYCOPROTEIN GLYCOSIDASE HYDROLASE MEMBRANE MULTIFUNCTIENZYME POLYMORPHISM SIGNAL-ANCHOR SULFATION TRANSMEMBRA
Ref.: NEW GLUCOSIDASE INHIBITORS FROM AN AYURVEDIC HERBAL TREATMENT FOR TYPE 2 DIABETES: STRUCTURES AND INHIB HUMAN INTESTINAL MALTASE-GLUCOAMYLASE WITH COMPOUND SALACIA RETICULATA. BIOCHEMISTRY V. 49 443 2010
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3L4W Ki = 1 uM MIG C8 H17 N O5 C1[C@@H]([....
2 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1[C@H]([C....
3 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1[C@H]([C....
4 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1[C@@H]([....
5 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1[C@H]([C....
6 2QMJ Ki = 62 uM GLC GLC AC1 n/a n/a
7 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1[C@H]([C....
8 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1[C@H]([C....
9 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1[C@H]([C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3L4W Ki = 1 uM MIG C8 H17 N O5 C1[C@@H]([....
2 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1[C@H]([C....
3 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1[C@H]([C....
4 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1[C@@H]([....
5 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1[C@H]([C....
6 2QMJ Ki = 62 uM GLC GLC AC1 n/a n/a
7 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1[C@H]([C....
8 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1[C@H]([C....
9 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1[C@H]([C....
10 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1[C@H]([C....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3W37 - GLC GLC AC1 n/a n/a
2 3WEO Ki = 0.888 uM GLC GLC GLC GLC GLC GLC AC1 n/a n/a
3 3WEL Ki = 2.66 uM GLC GLC GLC AC1 n/a n/a
4 3L4W Ki = 1 uM MIG C8 H17 N O5 C1[C@@H]([....
5 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1[C@H]([C....
6 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1[C@H]([C....
7 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1[C@@H]([....
8 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1[C@H]([C....
9 2QMJ Ki = 62 uM GLC GLC AC1 n/a n/a
10 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1[C@H]([C....
11 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1[C@H]([C....
12 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1[C@H]([C....
13 5NN4 Kd = 11.57 mM SC2 C5 H9 N O3 S CC(=O)N[C@....
14 5NN8 - GLC GLC AC1 n/a n/a
15 5NN6 Ki = 3 uM MIG C8 H17 N O5 C1[C@@H]([....
16 5NN5 Ki = 3.4 uM NOJ C6 H13 N O4 C1[C@@H]([....
17 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1[C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SSD; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 SSD 1 1
2 SSO 1 1
3 DSK 0.526316 0.76
4 BJ1 0.507937 0.943396
5 NR3 0.470588 0.943396
6 KTL 0.470588 0.943396
7 NR4 0.470588 0.943396
8 SSE 0.4 0.923077
9 BLT 0.4 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: SSD; 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 : 3L4U; Ligand: DSK; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3l4u.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4AMW 5DI 22.9714
2 5DKY NOJ 36.8
3 5H9O GLC 38.7398
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