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Receptor
PDB id Resolution Class Description Source Keywords
3l4w 2 Å EC: 3.2.1.- CRYSTAL COMPLEX OF N-TERMINAL HUMAN MALTASE-GLUCOAMYLASE WIT HOMO SAPIENS GLYCOSIDE HYDROLASE FAMILY 31 CELL MEMBRANE DISULFIDE BONDGLYCOPROTEIN GLYCOSIDASE HYDROLASE MEMBRANE MULTIFUNCTIENZYME SIGNAL-ANCHOR SULFATION TRANSMEMBRANE
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...
MIG A:1001;
Valid;
none;
Ki = 1 uM
207.224 C8 H17 N O5 C1[C@...
NAG A:2005;
A:2006;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:2001;
A:2003;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3L4U 1.9 Å EC: 3.2.1.- 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 17 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 ACR C25 H43 N O18 C[C@@H]1[C....
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 17 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 ACR C25 H43 N O18 C[C@@H]1[C....
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 - ACR C25 H43 N O18 C[C@@H]1[C....
2 3WEO Ki = 0.888 uM ACR GLC GLC GLC GLC n/a n/a
3 3WEL Ki = 2.66 uM ACR GLC 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 ACR C25 H43 N O18 C[C@@H]1[C....
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 - ACR C25 H43 N O18 C[C@@H]1[C....
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
Ligand no: 1; Ligand: MIG; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MIG 1 1
2 NBV 0.625 0.897959
3 NND 0.543478 0.862745
4 6A9 0.520833 0.846154
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: 29
This union binding pocket(no: 1) in the query (biounit: 3l4u.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZDS HQ9 1.61663
2 3A23 GAL 1.79153
3 2YFO GAL 1.80556
4 2YFO GLA 1.80556
5 1KTC NGA 1.97531
6 2XN2 GLA 2.04918
7 4YRD 3IT 2.78552
8 4NZF ARB 2.90179
9 4NV1 0FX 4.52675
10 3FU7 3DM 4.65116
11 1O68 KIV 4.72727
12 3S5Y DGJ 4.77387
13 1FHW I5P 5.42636
14 3H55 GLA 6.25
15 6GVD FDK 6.78261
16 5XQW 8EU 7.37327
17 1UAS GLA 8.56354
18 5AEE NSQ 13.5569
19 4AMW 5DI 22.9714
20 5F7U GLC GLC GLC 23.4286
21 5I0F GLC GLC 23.4652
22 5X7Q BGC 28.2286
23 2F2H XTG 28.7193
24 4XPQ FUL 30.2778
25 5DKY NOJ 36.8
26 3MKK GLC BGC 37.2372
27 4B9Z ACR 38.1885
28 5HJO XD3 38.7398
29 5H9O GLC 38.7398
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