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 ACI G6D GLC ACI G6D GLC GLC 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 ACI G6D GLC 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 HSD G6D GLC HSD G6D GLC BGC 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 AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
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 - 3SA C19 H33 N O13 C[C@@H]1[C....
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 - HMC AGL GLC 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 ACI G6D GLC ACI G6D GLC GLC 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 ACI G6D GLC 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 HSD G6D GLC HSD G6D GLC BGC 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 AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
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 - 3SA C19 H33 N O13 C[C@@H]1[C....
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 - HMC AGL GLC 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 C6 H12 O6 C([C@@H]1[....
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - GLC BGC n/a n/a
34 1JFH Ki = 9 mM GLC MA1 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
39 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC 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 ACI G6D GLC ACI G6D GLC GLC 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 ACI G6D GLC 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 HSD G6D GLC HSD G6D GLC BGC 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 AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
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 - 3SA C19 H33 N O13 C[C@@H]1[C....
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 - HMC AGL GLC 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 C6 H12 O6 C([C@@H]1[....
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - GLC BGC n/a n/a
34 1JFH Ki = 9 mM GLC MA1 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
39 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
40 1G94 - DAF GLC DAF GLC GLC n/a n/a
41 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
42 1G9H - DAF BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5QP; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 5QP 1 1
2 TRE 0.520833 0.885714
3 BQZ 0.519231 0.909091
4 BMA BMA 0.517241 0.970588
5 DOM 0.517241 0.888889
6 BGC BGC 0.517241 0.970588
7 LAT GLA 0.5 0.885714
8 IFM BMA 0.491803 0.711111
9 9MR 0.491803 0.744186
10 IFM BGC 0.491803 0.711111
11 BMA IFM 0.491803 0.711111
12 LAT 0.491228 0.885714
13 CBI 0.491228 0.885714
14 M3M 0.491228 0.885714
15 LBT 0.491228 0.885714
16 BMA GAL 0.491228 0.885714
17 N9S 0.491228 0.885714
18 BGC BMA 0.491228 0.885714
19 NGR 0.491228 0.885714
20 MAN GLC 0.491228 0.885714
21 GLC GAL 0.491228 0.885714
22 GLA GLA 0.491228 0.885714
23 LB2 0.491228 0.885714
24 CBK 0.491228 0.885714
25 MAB 0.491228 0.885714
26 GAL BGC 0.491228 0.885714
27 MAL 0.491228 0.885714
28 BGC GAL 0.491228 0.885714
29 GLA GAL 0.491228 0.885714
30 B2G 0.491228 0.885714
31 NOJ GLC 0.483871 0.733333
32 ABL 0.47619 0.666667
33 MMA MAN 0.474576 0.837838
34 DR5 0.474576 0.837838
35 2M4 0.473684 0.885714
36 GLA MBG 0.473684 0.837838
37 BGC OXZ 0.467742 0.666667
38 MAL EDO 0.467742 0.888889
39 GLC DMJ 0.460317 0.733333
40 MT7 0.459016 0.885714
41 CE8 0.459016 0.885714
42 MAN BMA BMA 0.459016 0.885714
43 BGC BGC BGC BGC BGC 0.459016 0.885714
44 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.459016 0.885714
45 CEY 0.459016 0.885714
46 BGC GLC GLC 0.459016 0.885714
47 BGC GLC GLC GLC GLC 0.459016 0.885714
48 GLC BGC GLC 0.459016 0.885714
49 MAN BMA BMA BMA BMA 0.459016 0.885714
50 BGC GLC GLC GLC GLC GLC GLC 0.459016 0.885714
51 B4G 0.459016 0.885714
52 BGC BGC BGC BGC 0.459016 0.885714
53 BMA BMA BMA BMA BMA 0.459016 0.885714
54 MLR 0.459016 0.885714
55 CE5 0.459016 0.885714
56 GLC BGC BGC BGC BGC 0.459016 0.885714
57 MAN MAN BMA BMA BMA BMA 0.459016 0.885714
58 GAL GAL GAL 0.459016 0.885714
59 DXI 0.459016 0.885714
60 MAN BMA BMA BMA BMA BMA 0.459016 0.885714
61 BGC BGC BGC BGC BGC BGC 0.459016 0.885714
62 CTT 0.459016 0.885714
63 BMA BMA BMA BMA BMA BMA 0.459016 0.885714
64 CTR 0.459016 0.885714
65 BMA BMA BMA 0.459016 0.885714
66 CE6 0.459016 0.885714
67 BGC BGC GLC 0.459016 0.885714
68 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.459016 0.885714
69 MTT 0.459016 0.885714
70 GLA GAL BGC 0.459016 0.885714
71 GLC BGC BGC BGC 0.459016 0.885714
72 BGC BGC BGC GLC 0.459016 0.885714
73 GLC GLC BGC 0.459016 0.885714
74 GLA GAL GLC 0.459016 0.885714
75 CT3 0.459016 0.885714
76 GLC GLC GLC GLC GLC 0.459016 0.885714
77 BGC BGC BGC 0.459016 0.885714
78 BGC GLC GLC GLC 0.459016 0.885714
79 CEX 0.459016 0.885714
80 GLC GAL GAL 0.459016 0.885714
81 GLC BGC BGC 0.459016 0.885714
82 GLC BGC BGC BGC BGC BGC 0.459016 0.885714
83 BMA MAN BMA 0.459016 0.885714
84 GLC BGC BGC BGC BGC BGC BGC 0.451613 0.885714
85 BGC BGC BGC GLC BGC BGC 0.451613 0.885714
86 GLA EGA 0.451613 0.837838
87 RZM 0.45 0.688889
88 MDM 0.45 0.837838
89 GAL MBG 0.45 0.837838
90 M13 0.45 0.837838
91 G2I 0.449275 0.727273
92 G3I 0.449275 0.727273
93 GDQ GLC 0.446154 0.666667
94 MAN 7D1 0.442623 0.888889
95 FMO 0.4375 0.775
96 MAN MNM 0.4375 0.632653
97 NOY BGC 0.4375 0.632653
98 GAL FUC 0.435484 0.833333
99 U63 0.435484 0.794872
100 CGC 0.430769 0.833333
101 MVP 0.430769 0.695652
102 FRU GAL 0.428571 0.794872
103 OXZ BGC BGC 0.428571 0.653061
104 BMA FRU 0.428571 0.794872
105 GLA MMA ABE 0.424658 0.820513
106 GLA MAN ABE 0.424658 0.864865
107 GLA GAL GAL 0.424242 0.885714
108 MAN G63 0.424242 0.6875
109 ISX 0.421875 0.72093
110 BMA BMA MAN 0.421875 0.885714
111 MAN MAN BMA 0.421875 0.885714
112 G2F BGC BGC BGC BGC BGC 0.42029 0.820513
113 GLC BDF 0.41791 0.916667
114 BMA MAN MAN MAN 0.41791 0.885714
115 GLA GAL BGC 5VQ 0.41791 0.794872
116 GLC GLC XYS 0.416667 0.861111
117 MAN IFM 0.415385 0.688889
118 GLC IFM 0.415385 0.688889
119 MAN BMA MAN 0.411765 0.885714
120 LG9 GLC 0.411765 0.603774
121 KHO 0.409836 0.837838
122 GLC GLC XYP 0.408451 0.885714
123 TUR 0.40625 0.794872
124 BTU 0.40625 0.794872
125 GLC FRU 0.40625 0.794872
126 MAN DGO 0.40625 0.861111
127 T6P 0.403226 0.688889
128 BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.885714
129 NAG BMA 0.4 0.6875
130 GLA GAL GLC NBU 0.4 0.756098
131 FUC BGC GAL 0.4 0.861111
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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