Receptor
PDB id Resolution Class Description Source Keywords
2QMJ 1.9 Å EC: 3.2.1.20 CRYSTRAL STRUCTURE OF THE N-TERMINAL SUBUNIT OF HUMAN MALTAS GLUCOAMYLASE IN COMPLEX WITH ACARBOSE HOMO SAPIENS HYDROLASE GLYCOSYL HYDROLASE FAMILY 31 GLYCOPROTEIN GLYCOMEMBRANE MULTIFUNCTIONAL ENZYME SIGNAL-ANCHOR SULFATIONTRANSMEMBRANE
Ref.: HUMAN INTESTINAL MALTASE-GLUCOAMYLASE: CRYSTAL STRU THE N-TERMINAL CATALYTIC SUBUNIT AND BASIS OF INHIB SUBSTRATE SPECIFICITY J.MOL.BIOL. V. 375 782 2008
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;
A:3005;
A:3006;
A:3007;
A:3008;
A:3009;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG A:2001;
A:2005;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG X:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
SO4 A:4001;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
GLC GLC AC1 B:1;
 Valid;
 none;
 Ki = 62 uM
488.463 n/a O(C1C...
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: GLC GLC AC1; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC AC1 1 1
2 GLC GLC GLC GLC BGC GLC GLC 0.637931 0.744186
3 MAN BMA BMA BMA BMA BMA BMA 0.637931 0.744186
4 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.637931 0.744186
5 BGC GLC AGL GLC HMC AGL 0.614458 0.875
6 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.569231 0.727273
7 GLC AGL 0.555556 0.911111
8 BMA BMA BMA BMA 0.552239 0.744186
9 BGC BGC BGC BGC BGC BGC BGC BGC 0.552239 0.744186
10 GLC GLC GLC GLC GLC 0.542857 0.744186
11 BGC GLC GLC GLC 0.542857 0.744186
12 GAL GLC GLD ACI 0.538462 0.933333
13 GLC GAL BGC FUC 0.536232 0.767442
14 BGC GAL FUC 0.536232 0.767442
15 BMA BMA BMA BMA GLA 0.535211 0.744186
16 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.535211 0.744186
17 TXT 0.531646 0.888889
18 BGC GLC AGL GLC GLC GLC 0.531646 0.913043
19 BGC GAL NGA 0.520548 0.851064
20 GLC GLC GLC GLC GLC GLC AC1 0.512195 0.893617
21 GLC GLC GLC AC1 0.512195 0.893617
22 BGC BGC BGC XYS 0.493506 0.711111
23 BGC GAL NGA GAL 0.493506 0.851064
24 BGC GAL GLA 0.492537 0.744186
25 BGC GLC AC1 GLC GLC GLC AC1 0.488372 0.893617
26 GLC GLC GLC G6D ACI GLC GLC 0.488372 0.933333
27 BGC G6D GLC ACI G6D ACI 0.488372 0.893617
28 GLC GLC GLC DAF DAF 0.488372 0.893617
29 BGC GLC GLC 0.485714 0.744186
30 BGC GAL FUC GLA 0.480519 0.767442
31 BGC Z9D 0.476923 0.727273
32 BGC GLA GAL 0.47541 0.744186
33 BGC DAF 0.474359 0.933333
34 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.469136 0.711111
35 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.469136 0.711111
36 BGC BGC BGC BGC BGC XYS 0.469136 0.711111
37 GLC AGL HMC 0.469136 0.795918
38 ARE 0.466667 0.851064
39 AAO 0.466667 0.851064
40 GLC GLC AGL HMC GLC 0.466667 0.893617
41 GLC GLC G6D GLC ACI GLC 0.466667 0.893617
42 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.466667 0.875
43 GLC GLC AC1 GLC GLC GLC 0.466667 0.893617
44 G2F SHG BGC BGC 0.463768 0.680851
45 BGC GAL GLA NGA 0.463415 0.851064
46 ACG 0.461538 0.851064
47 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.461538 0.857143
48 GLC AC1 GLC AC1 0.461538 0.857143
49 GLC GLC G6D GLC ACI G6D ACI 0.461538 0.857143
50 BGC GAL GLA NGA GAL 0.457831 0.851064
51 7SA 0.456522 0.816327
52 BGC BGC BGC XYS BGC XYS 0.444444 0.711111
53 MAN BMA BMA 0.442857 0.711111
54 GLC BGC G6D ACI 0.44186 0.933333
55 BGC BGC BGC XYS BGC XYS XYS 0.439024 0.711111
56 MGL GAL 0.430769 0.75
57 GLC GLC AGL HMC 0.428571 0.795918
58 BGC BGC BGC XYS XYS GAL GAL 0.425287 0.711111
59 BGC FUC GAL 0.424658 0.767442
60 G2F BGC BGC BGC BGC BGC 0.424658 0.666667
61 GLC BGC FUC GAL 0.424658 0.767442
62 BGC 5VQ GAL GLA 0.422535 0.717391
63 GLC GLC G6D ACI 0.422222 0.893617
64 BGC GLC AC1 GLC AC1 0.42 0.823529
65 BGC GLC DAF GLC GLC GLC DAF 0.42 0.823529
66 FUC GAL 0.41791 0.744186
67 BGC BGC BGC XYS BGC XYS GAL 0.41573 0.711111
68 BGC GAL NAG GAL FUC 0.413043 0.833333
69 GLC GLC FRU 0.4125 0.666667
70 BGC GAL FUC A2G 0.411111 0.833333
71 GTM BGC BGC GDA 0.409639 0.893617
72 BGC GAL NAG GAL 0.409639 0.851064
73 MGL SGC 0.405797 0.702128
74 GLF B8D 0.405797 0.666667
75 GLC NBU GAL GLA 0.405405 0.6875
76 BGC GAL NAG 0.402439 0.851064
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC AC1; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GLC GLC GLC 0.9642
2 GLC GLC DAF 0.8669
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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