Receptor
PDB id Resolution Class Description Source Keywords
5EMY 1.23 Å EC: 3.2.1.1 HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH THE MECHANISM INACTIVATOR GLUCOSYL EPI-CYCLOPHELLITOL HOMO SAPIENS AMYLASE DIABETES OBESITY GLUCOSYL HYDROLASE HYDROLASE-HYINHIBITOR COMPLEX
Ref.: GLUCOSYL EPI-CYCLOPHELLITOL ALLOWS MECHANISM-BASED INACTIVATION AND STRUCTURAL ANALYSIS OF HUMAN PANCR ALPHA-AMYLASE. FEBS LETT. V. 590 1143 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:503;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
5QP A:501;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
340.324 C13 H24 O10 C1[C@...
CL A:502;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W93 1.35 Å EC: 3.2.1.1 HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH MONTBRETIN A HOMO SAPIENS AMYLASE GLUCOSYL HYDROLASE ENZYME INHIBITOR DIABETES HYDHYDROLASE INHIBITOR COMPLEX
Ref.: THE AMYLASE INHIBITOR MONTBRETIN A REVEALS A NEW GL INHIBITION MOTIF. NAT.CHEM.BIOL. V. 11 691 2015
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC G6D GLC ACI GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM BGC GLC G6D GLC HSD G6D HSD n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - GLC AGL HMC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC G6D GLC ACI GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM BGC GLC G6D GLC HSD G6D HSD n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - GLC AGL HMC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
30 1OSE - BGC AC1 GLC AC1 n/a n/a
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - BGC GLC GLC n/a n/a
34 1JFH Ki = 9 mM MA3 MA2 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - GLC GLC GLC n/a n/a
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM BGC GLC DAF GLC n/a n/a
39 1PIG ic50 = 0.7 nM BGC GLC AGL GLC HMC AGL n/a n/a
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC G6D GLC ACI GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM BGC GLC G6D GLC HSD G6D HSD n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - GLC AGL HMC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
30 1OSE - BGC AC1 GLC AC1 n/a n/a
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - BGC GLC GLC n/a n/a
34 1JFH Ki = 9 mM MA3 MA2 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - GLC GLC GLC n/a n/a
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM BGC GLC DAF GLC n/a n/a
39 1PIG ic50 = 0.7 nM BGC GLC AGL GLC HMC AGL n/a n/a
40 1G94 - GLC GLC GLC DAF DAF n/a n/a
41 1KXH - GLC GLC AC1 n/a n/a
42 1G9H - BGC DAF n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5QP; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 5QP 1 1
2 TRE 0.520833 0.885714
3 BQZ 0.519231 0.909091
4 BGC BGC 0.517241 0.970588
5 DOM 0.517241 0.888889
6 LAT GLA 0.5 0.885714
7 IFM BGC 0.491803 0.711111
8 9MR 0.491803 0.744186
9 BMA IFM 0.491803 0.711111
10 IFM BMA 0.491803 0.711111
11 N9S 0.491228 0.885714
12 B2G 0.491228 0.885714
13 LAT 0.491228 0.885714
14 M3M 0.491228 0.885714
15 BMA GAL 0.491228 0.885714
16 GLC GAL 0.491228 0.885714
17 BMA BMA 0.491228 0.885714
18 MAN GLC 0.491228 0.885714
19 GAL BGC 0.491228 0.885714
20 GLC BGC 0.491228 0.885714
21 NGR 0.491228 0.885714
22 GLA GLA 0.491228 0.885714
23 BGC GAL 0.491228 0.885714
24 GLA GAL 0.491228 0.885714
25 CBK 0.491228 0.885714
26 LB2 0.491228 0.885714
27 BGC BMA 0.491228 0.885714
28 MAL 0.491228 0.885714
29 CBI 0.491228 0.885714
30 LBT 0.491228 0.885714
31 MAB 0.491228 0.885714
32 GLC GLC 0.491228 0.885714
33 NOJ GLC 0.483871 0.733333
34 ABL 0.47619 0.666667
35 DR5 0.474576 0.837838
36 MMA MAN 0.474576 0.837838
37 2M4 0.473684 0.885714
38 BMA MAN 0.473684 0.885714
39 GLA MBG 0.473684 0.837838
40 BGC GLC 0.473684 0.885714
41 MAL EDO 0.467742 0.888889
42 BGC OXZ 0.467742 0.666667
43 GLC DMJ 0.460317 0.733333
44 BGC BGC BGC 0.459016 0.885714
45 GLC BGC GLC 0.459016 0.885714
46 BGC BGC BGC BGC 0.459016 0.885714
47 MTT 0.459016 0.885714
48 CEX 0.459016 0.885714
49 BMA BMA BMA BMA BMA 0.459016 0.885714
50 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.459016 0.885714
51 GLC GLC GLC GLC GLC 0.459016 0.885714
52 CTT 0.459016 0.885714
53 BMA BMA BMA BMA BMA BMA 0.459016 0.885714
54 GLC GAL GAL 0.459016 0.885714
55 BGC GLC GLC 0.459016 0.885714
56 BMA BMA BMA 0.459016 0.885714
57 DXI 0.459016 0.885714
58 CTR 0.459016 0.885714
59 MAN BMA BMA BMA BMA 0.459016 0.885714
60 BGC GLC GLC GLC GLC 0.459016 0.885714
61 GAL GAL GAL 0.459016 0.885714
62 GLC BGC BGC BGC 0.459016 0.885714
63 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.459016 0.885714
64 GLA GAL GLC 0.459016 0.885714
65 MAN BMA BMA 0.459016 0.885714
66 B4G 0.459016 0.885714
67 MAN MAN BMA BMA BMA BMA 0.459016 0.885714
68 CE8 0.459016 0.885714
69 GLC BGC BGC BGC BGC 0.459016 0.885714
70 BGC GLC GLC GLC 0.459016 0.885714
71 BGC BGC GLC 0.459016 0.885714
72 BMA MAN BMA 0.459016 0.885714
73 CEY 0.459016 0.885714
74 CE6 0.459016 0.885714
75 GLC BGC BGC BGC BGC BGC 0.459016 0.885714
76 MLR 0.459016 0.885714
77 CE5 0.459016 0.885714
78 MAN BMA BMA BMA BMA BMA 0.459016 0.885714
79 BGC BGC BGC GLC 0.459016 0.885714
80 CT3 0.459016 0.885714
81 BGC GLC GLC GLC GLC GLC GLC 0.459016 0.885714
82 MT7 0.459016 0.885714
83 GLC BGC BGC 0.459016 0.885714
84 GLA GAL BGC 0.459016 0.885714
85 GLC GLC GLC 0.451613 0.885714
86 GLC BGC BGC BGC BGC BGC BGC 0.451613 0.885714
87 GLA EGA 0.451613 0.837838
88 BGC BGC BGC BGC BGC BGC 0.451613 0.885714
89 BGC BGC BGC GLC BGC BGC 0.451613 0.885714
90 GLC GLC GLC GLC 0.451613 0.885714
91 GLC GLC BGC 0.451613 0.885714
92 MAN MMA 0.45 0.837838
93 M13 0.45 0.837838
94 MDM 0.45 0.837838
95 RZM 0.45 0.688889
96 GAL MBG 0.45 0.837838
97 G2I 0.449275 0.727273
98 G3I 0.449275 0.727273
99 GDQ GLC 0.446154 0.666667
100 MAN 7D1 0.442623 0.888889
101 MAN MNM 0.4375 0.632653
102 NOY BGC 0.4375 0.632653
103 FMO 0.4375 0.775
104 GAL FUC 0.435484 0.833333
105 U63 0.435484 0.794872
106 MVP 0.430769 0.695652
107 CGC 0.430769 0.833333
108 BMA FRU 0.428571 0.794872
109 OXZ BGC BGC 0.428571 0.653061
110 FRU GAL 0.428571 0.794872
111 W9T 0.428571 0.794872
112 GLA MAN ABE 0.424658 0.864865
113 GLA MMA ABE 0.424658 0.820513
114 GLA GAL GAL 0.424242 0.885714
115 MAN G63 0.424242 0.6875
116 MAN MAN BMA 0.421875 0.885714
117 ISX 0.421875 0.72093
118 BMA BMA MAN 0.421875 0.885714
119 G2F BGC BGC BGC BGC BGC 0.42029 0.820513
120 A2G GAL 0.42029 0.6875
121 GLA GAL BGC 5VQ 0.41791 0.794872
122 BMA MAN MAN MAN 0.41791 0.885714
123 GLC BDF 0.41791 0.916667
124 GLC GLC XYS 0.416667 0.861111
125 GLC IFM 0.415385 0.688889
126 BGC BGC BGC BGC BGC BGC BGC 0.415385 0.885714
127 MAN IFM 0.415385 0.688889
128 BGC BGC BGC BGC BGC 0.415385 0.885714
129 MAN BMA MAN 0.411765 0.885714
130 LG9 GLC 0.411765 0.603774
131 MAN MAN MAN 0.411765 0.885714
132 KHO 0.409836 0.837838
133 GLC GLC XYP 0.408451 0.885714
134 TUR 0.40625 0.794872
135 GLC FRU 0.40625 0.794872
136 BTU 0.40625 0.794872
137 MAN DGO 0.40625 0.861111
138 T6P 0.403226 0.688889
139 BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.885714
140 FUC BGC GAL 0.4 0.861111
141 FUC GLC BGC GAL 0.4 0.861111
142 NAG BMA 0.4 0.6875
143 GLA GAL GLC NBU 0.4 0.756098
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W93; Ligand: 3L9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4w93.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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