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 MORE than expected: % Diff = 2;
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 11 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 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
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: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 5QP 1 1
2 TRE 0.520833 0.885714
3 DOM 0.517241 0.888889
4 BMA MAN 0.517241 0.970588
5 LAT GLA 0.5 0.885714
6 9MR 0.491803 0.744186
7 GLC GAL 0.491228 0.885714
8 LAT 0.491228 0.885714
9 BGC GLC 0.491228 0.885714
10 CBI 0.491228 0.885714
11 GLA GLA 0.491228 0.885714
12 CBK 0.491228 0.885714
13 GAL BGC 0.491228 0.885714
14 LBT 0.491228 0.885714
15 LB2 0.491228 0.885714
16 BGC GAL 0.491228 0.885714
17 GLC BGC 0.491228 0.885714
18 M3M 0.491228 0.885714
19 BGC BMA 0.491228 0.885714
20 MAB 0.491228 0.885714
21 GLA GAL 0.491228 0.885714
22 BMA BMA 0.491228 0.885714
23 BMA GAL 0.491228 0.885714
24 MAL MAL 0.491228 0.861111
25 B2G 0.491228 0.885714
26 GAL GLC 0.491228 0.885714
27 MAN GLC 0.491228 0.885714
28 MAL 0.491228 0.885714
29 N9S 0.491228 0.885714
30 NOJ GLC 0.483871 0.767442
31 ABL 0.47619 0.666667
32 NOY BGC 0.47541 0.673913
33 DR5 0.474576 0.837838
34 MMA MAN 0.474576 0.837838
35 GLA MBG 0.473684 0.837838
36 MAN MAN 0.473684 0.885714
37 BGC BGC 0.473684 0.885714
38 2M4 0.473684 0.885714
39 IFM BMA 0.467742 0.744186
40 BGC OXZ 0.467742 0.666667
41 MAN MNM 0.467742 0.673913
42 IFM BGC 0.467742 0.744186
43 MAL EDO 0.467742 0.888889
44 BMA IFM 0.467742 0.744186
45 GLC DMJ 0.460317 0.767442
46 B4G 0.459016 0.885714
47 BMA MAN BMA 0.459016 0.885714
48 BMA BMA BMA BMA BMA 0.459016 0.885714
49 GLC GLC GLC GLC GLC GLC GLC GLC 0.459016 0.885714
50 GLC BGC BGC BGC BGC BGC 0.459016 0.885714
51 MT7 0.459016 0.885714
52 BGC GLC GLC GLC GLC GLC GLC 0.459016 0.885714
53 GLC GLC BGC 0.459016 0.885714
54 GLC BGC BGC 0.459016 0.885714
55 CEX 0.459016 0.885714
56 CEY 0.459016 0.885714
57 BMA BMA BMA BMA BMA BMA 0.459016 0.885714
58 MTT 0.459016 0.885714
59 MLR 0.459016 0.885714
60 GLC GLC GLC GLC GLC 0.459016 0.885714
61 BMA BMA BMA 0.459016 0.885714
62 GAL GAL GAL 0.459016 0.885714
63 CT3 0.459016 0.885714
64 MAN MAN BMA BMA BMA BMA 0.459016 0.885714
65 GLC BGC BGC BGC BGC 0.459016 0.885714
66 BGC BGC BGC GLC 0.459016 0.885714
67 BGC GLC GLC GLC 0.459016 0.885714
68 BGC GLC GLC GLC GLC 0.459016 0.885714
69 GLC GLC BGC GLC GLC GLC GLC 0.459016 0.885714
70 CE8 0.459016 0.885714
71 GLC BGC GLC 0.459016 0.885714
72 MAN BMA BMA 0.459016 0.885714
73 CE5 0.459016 0.885714
74 GLA GAL GLC 0.459016 0.885714
75 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.459016 0.885714
76 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.459016 0.885714
77 CTR 0.459016 0.885714
78 GLC GLC GLC GLC GLC GLC GLC 0.459016 0.885714
79 CTT 0.459016 0.885714
80 DXI 0.459016 0.885714
81 BGC BGC BGC BGC BGC BGC 0.459016 0.885714
82 MAN BMA BMA BMA BMA 0.459016 0.885714
83 CE6 0.459016 0.885714
84 GLC GAL GAL 0.459016 0.885714
85 BGC GLC GLC 0.459016 0.885714
86 BGC BGC GLC 0.453125 0.885714
87 GLC BGC BGC BGC 0.451613 0.885714
88 GLA EGA 0.451613 0.837838
89 BGC BGC BGC GLC BGC BGC 0.451613 0.885714
90 BGC BGC BGC 0.451613 0.885714
91 BGC BGC BGC BGC BGC 0.451613 0.885714
92 GLC BGC BGC BGC BGC BGC BGC 0.451613 0.885714
93 BGC BGC BGC ASO BGC BGC ASO 0.451613 0.885714
94 GAL MBG 0.45 0.837838
95 M13 0.45 0.837838
96 MDM 0.45 0.837838
97 RZM 0.45 0.688889
98 G3I 0.449275 0.727273
99 G2I 0.449275 0.727273
100 MAN 7D1 0.442623 0.888889
101 FMO 0.4375 0.775
102 U63 0.435484 0.794872
103 BMA BMA MAN 0.435484 0.861111
104 GAL FUC 0.435484 0.833333
105 CGC 0.430769 0.833333
106 MVP 0.430769 0.695652
107 MAN BMA BMA BMA BMA BMA 0.430769 0.861111
108 BMA BMA BMA BMA BMA BMA MAN 0.430769 0.861111
109 FRU GAL 0.428571 0.794872
110 BMA FRU 0.428571 0.794872
111 OXZ BGC BGC 0.428571 0.653061
112 GLA MAN ABE 0.424658 0.864865
113 GLA MMA ABE 0.424658 0.820513
114 BMA MAN MAN 0.424242 0.885714
115 GLA GAL GAL 0.424242 0.885714
116 GLA GAL BGC 0.424242 0.885714
117 MAN MAN BMA 0.421875 0.885714
118 ISX 0.421875 0.72093
119 G2F BGC BGC BGC BGC BGC 0.42029 0.820513
120 GLC BDF 0.41791 0.916667
121 GLA GAL BGC 5VQ 0.41791 0.794872
122 GLC GLC XYS 0.416667 0.861111
123 KHO 0.409836 0.837838
124 GLC GLC XYP 0.408451 0.885714
125 BTU 0.40625 0.794872
126 TUR 0.40625 0.794872
127 MAN DGO 0.40625 0.861111
128 GAL GAL SO4 0.405797 0.632653
129 MAN H1M MAN 0.405405 0.820513
130 T6P 0.403226 0.688889
131 FUC BGC GAL 0.4 0.861111
132 BGC BGC BGC BGC 0.4 0.885714
133 BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.885714
134 GLA GAL GLC NBU 0.4 0.756098
135 NAG BMA 0.4 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W93; Ligand: 3L9; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 4w93.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CQG 55C 0.04538 0.40431 1.20968
2 4IEE AGS 0.04307 0.40058 1.42857
3 3CV2 OXL 0.0353 0.40751 1.81452
4 2AWN ADP 0.03792 0.409 2.09974
5 3DZD ADP 0.02208 0.40152 2.17391
6 1D8C GLV 0.04654 0.40312 2.21774
7 3PXP MYR 0.0135 0.4084 2.39726
8 3TK1 GDP 0.02612 0.41619 2.42424
9 2OG2 MLI 0.01093 0.42957 2.50696
10 1GOJ ADP 0.02105 0.42421 2.53521
11 2FSH ANP 0.01741 0.42134 2.62097
12 2XZ9 PYR 0.03334 0.41175 2.77778
13 3B9Q MLI 0.01939 0.41833 2.98013
14 1LVG ADP 0.04188 0.40506 3.0303
15 4L80 OXL 0.009657 0.44085 3.16092
16 5CGM MAL 0.004803 0.44134 3.22581
17 5E5U MLI 0.03637 0.40903 3.40909
18 1VB9 GLC GLC GLC GLC GLC GLC 0.0001294 0.49723 3.42742
19 4M56 GLO 0.02674 0.4173 3.83065
20 1ESW ACR 0.0157 0.4157 3.83065
21 3A1S GDP 0.016 0.4153 3.87597
22 3EDF ACX 0.00001037 0.54129 4.03226
23 3EDF CE6 0.00001417 0.52978 4.03226
24 5TSH ADP 0.03156 0.41385 4.03226
25 2X1L ADN 0.03337 0.40275 4.03226
26 4N49 MGT 0.02235 0.41984 4.20561
27 3COB ADP 0.03666 0.41128 4.33604
28 3CXO 3LR 0.02282 0.41516 4.33735
29 3CXO 1N5 0.02983 0.40527 4.33735
30 2XT3 ADP 0.007172 0.44984 4.36047
31 4UYF 73B 0.01792 0.42761 4.54545
32 2VVG ADP 0.01326 0.43799 4.57143
33 1T5C ADP 0.03584 0.40624 4.58453
34 1F9V ADP 0.01521 0.43147 4.61095
35 3K8L CEY 0.00008899 0.48591 4.6371
36 3K8L MT7 0.0002703 0.44771 4.6371
37 3O01 DXC 0.0099 0.42052 5.19481
38 3Q72 GNP 0.03619 0.40459 5.42169
39 2D3N GLC 0.000009965 0.47959 5.56701
40 2D3N GLC GLC GLC GLC GLC GLC 0.00001096 0.46771 5.56701
41 2D3N GLC GLC GLC GLC 0.00001527 0.45322 5.56701
42 3PQC GDP 0.02716 0.41527 5.64103
43 2CBZ ATP 0.04081 0.40383 5.90717
44 4LC1 GDP 0.02939 0.4056 5.93472
45 2KIN ADP 0.01827 0.42643 6
46 4TVD BGC 0.00001982 0.58706 6.25
47 2FHF GLC GLC GLC GLC 0.00003631 0.49348 6.25
48 1Z0A GDP 0.03623 0.40091 6.89655
49 1G6H ADP 0.03959 0.40555 7.00389
50 4WZ6 ATP 0.0352 0.41128 7.24138
51 1J0I GLC GLC GLC 0.00007334 0.53809 7.66129
52 2GDV BGC 0.00004924 0.40598 7.7381
53 3EZ2 ADP 0.03166 0.40767 8.0402
54 1JJ7 ADP 0.02116 0.42096 8.84615
55 2PZE ATP 0.0293 0.41644 9.17031
56 3KLL MAL 0.001266 0.40939 9.67742
57 4M1U A2G MBG 0.02255 0.41484 10
58 2ZID GLC GLC GLC 0.00005832 0.52408 10.0806
59 3CZG GLC 0.003359 0.46398 10.2823
60 3GBE NOJ 0.0001032 0.54932 10.4839
61 3WY2 BGC 0.00002953 0.52644 10.8871
62 2PWG CTS 0.0001497 0.49435 10.8871
63 5BRP PNG 0.004078 0.46243 11.2903
64 3AXI GLC 0.0001301 0.5022 11.8952
65 3LRE ADP 0.0141 0.43522 12.6761
66 1P7T PYR 0.006274 0.45688 12.9032
67 1LWJ ACG 0.000004898 0.44569 13.3787
68 3H4S ADP 0.02627 0.41932 14.0741
69 3VM7 GLC 0.000002375 0.64936 14.6341
70 2YMZ LAT 0.02333 0.41195 15.3846
71 4HPH SUC 0.00005214 0.53244 17.7419
72 1JDC GLC GLC GLC GLC 0.000009191 0.4474 20.2797
73 1QHO ABD 0.000003603 0.52468 33.4677
74 8CGT TM6 0.0000002634 0.59887 34.4758
75 1UKQ GLC ACI G6D GLC 0.0000007781 0.56689 36.2903
76 2CXG GLC G6D ACI GLC 0.000000581 0.52232 36.6936
77 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000002507 0.60645 38.3064
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