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Receptor
PDB id Resolution Class Description Source Keywords
1XD0 2 Å EC: 3.2.1.1 ACARBOSE REARRANGEMENT MECHANISM IMPLIED BY THE KINETIC AND ANALYSIS OF HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH A ND THEIR ELONGATED COUNTERPARTS HOMO SAPIENS AMYLASE ACARBOSE ACARBOSE ANALOGUES INHIBITOR ACARVIOSINISOACARBOSE ENZYME CATALYSIS ENZYME MECHANISM HYDROLASE
Ref.: ACARBOSE REARRANGEMENT MECHANISM IMPLIED BY THE KIN STRUCTURAL ANALYSIS OF HUMAN PANCREATIC ALPHA-AMYLA COMPLEX WITH ANALOGUES AND THEIR ELONGATED COUNTERP BIOCHEMISTRY V. 44 3347 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARE A:501;
Valid;
none;
Ki = 0.075 uM
807.745 C31 H53 N O23 C[C@@...
CA A:498;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:500;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NAG A:499;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
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: ARE; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 ARE 1 1
2 AAO 1 1
3 ACG 0.873563 0.956522
4 7SA 0.842697 0.957447
5 QV4 0.816092 1
6 6SA 0.802083 1
7 ABC 0.776596 0.956522
8 QPS 0.730337 1
9 ACR 0.730337 1
10 3SA 0.674157 1
11 ABD 0.648352 0.854167
12 ACR GLC GLC GLC 0.60396 0.957447
13 GLC GLC AGL HMC GLC 0.60396 0.957447
14 GLC GLC ACI G6D GLC GLC 0.60396 0.957447
15 GLC GLC DAF BGC 0.60396 0.957447
16 IAB 0.586538 1
17 GLC ACI GLD GAL 0.564356 0.957447
18 GLC ACI G6D GLC 0.564356 0.957447
19 DXI 0.54321 0.733333
20 BGC GLC GLC GLC GLC 0.54321 0.733333
21 GLC GLC BGC 0.54321 0.733333
22 MAN BMA BMA 0.54321 0.733333
23 CTT 0.54321 0.733333
24 BMA BMA BMA BMA BMA 0.54321 0.733333
25 MAN BMA BMA BMA BMA 0.54321 0.733333
26 GAL GAL GAL 0.54321 0.733333
27 CEY 0.54321 0.733333
28 BGC BGC BGC BGC BGC BGC 0.54321 0.733333
29 CE8 0.54321 0.733333
30 GLC BGC BGC 0.54321 0.733333
31 BGC GLC GLC GLC 0.54321 0.733333
32 CT3 0.54321 0.733333
33 MAN BMA BMA BMA BMA BMA 0.54321 0.733333
34 GLA GAL GLC 0.54321 0.733333
35 GLC BGC GLC 0.54321 0.733333
36 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.54321 0.733333
37 BGC BGC BGC BGC 0.54321 0.733333
38 B4G 0.54321 0.733333
39 BMA BMA BMA BMA BMA BMA 0.54321 0.733333
40 GLA GAL BGC 0.54321 0.733333
41 BGC GLC GLC GLC GLC GLC GLC 0.54321 0.733333
42 GLC BGC BGC BGC 0.54321 0.733333
43 GLC BGC BGC BGC BGC BGC 0.54321 0.733333
44 GLC GAL GAL 0.54321 0.733333
45 CEX 0.54321 0.733333
46 BMA MAN BMA 0.54321 0.733333
47 GLC GLC GLC GLC GLC 0.54321 0.733333
48 CE5 0.54321 0.733333
49 BGC BGC BGC BGC BGC 0.54321 0.733333
50 BGC GLC GLC 0.54321 0.733333
51 CE6 0.54321 0.733333
52 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.54321 0.733333
53 MLR 0.54321 0.733333
54 MTT 0.54321 0.733333
55 GLC BGC BGC BGC BGC 0.54321 0.733333
56 MAN MAN BMA BMA BMA BMA 0.54321 0.733333
57 BGC BGC GLC 0.54321 0.733333
58 BGC BGC BGC 0.54321 0.733333
59 BMA BMA BMA 0.54321 0.733333
60 BGC BGC BGC GLC 0.54321 0.733333
61 CTR 0.54321 0.733333
62 MT7 0.54321 0.733333
63 GAC 0.540816 0.87234
64 TXT 0.540816 0.87234
65 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.528302 0.897959
66 HSD G6D GLC HSD G6D GLC BGC 0.495413 0.918367
67 HSD G6D GLC HSD G6D GLC GLC 0.495413 0.918367
68 ACI G6D GLC ACI G6D GLC GLC 0.495413 0.918367
69 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.495413 0.918367
70 N9S 0.493827 0.733333
71 GLC GAL 0.493827 0.733333
72 MAB 0.493827 0.733333
73 CBK 0.493827 0.733333
74 B2G 0.493827 0.733333
75 GLA GLA 0.493827 0.733333
76 BMA GAL 0.493827 0.733333
77 LBT 0.493827 0.733333
78 MAL 0.493827 0.733333
79 CBI 0.493827 0.733333
80 BGC GAL 0.493827 0.733333
81 LAT 0.493827 0.733333
82 GLA GAL 0.493827 0.733333
83 BGC BMA 0.493827 0.733333
84 GAL BGC 0.493827 0.733333
85 AGL GLC HMC AGL GLC BGC 0.490909 0.897959
86 BGC BGC BGC BGC BGC BGC BGC BGC 0.488889 0.733333
87 NGA GAL BGC 0.484211 0.836735
88 BMA BMA GLA BMA BMA 0.478723 0.733333
89 GAL NGA GLA BGC GAL 0.466019 0.836735
90 NGA GLA GAL BGC 0.456311 0.836735
91 BGC GLA GAL FUC 0.454545 0.755556
92 ACR GLC 0.45283 0.957447
93 ACR GLC GLC GLC GLC 0.45283 0.957447
94 GLC GLC GLC BGC 0.452632 0.733333
95 GLC GLC G6D ACI GLC GLC GLC 0.449541 0.836735
96 LAT FUC 0.446809 0.755556
97 BGC GAL FUC 0.446809 0.755556
98 GLC GAL FUC 0.446809 0.755556
99 8B7 0.446809 0.755556
100 FUC GAL GLC 0.446809 0.755556
101 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.446602 0.702128
102 BGC BGC BGC XYS BGC BGC 0.446602 0.702128
103 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.446602 0.702128
104 GLA GAL GAL 0.444444 0.733333
105 BMA BMA BMA BMA 0.44086 0.695652
106 LAT NAG GAL 0.432692 0.836735
107 GLC GAL NAG GAL 0.432692 0.836735
108 LAT GLA 0.428571 0.733333
109 GAL NAG GAL GLC 0.427184 0.836735
110 BGC GAL NAG GAL 0.427184 0.836735
111 FUC BGC GAL 0.425532 0.755556
112 XYT 0.419355 0.62963
113 HMC AGL GLC 0.419048 0.93617
114 BGC BGC BGC XYS GAL 0.419048 0.702128
115 GLC G6D ACI GLC 0.412844 0.836735
116 GLC G6D ADH GLC 0.412844 0.836735
117 GLC ACI GLD GLC 0.412844 0.836735
118 GLC ACI G6D BGC 0.412844 0.836735
119 GLA GAL NAG FUC GAL GLC 0.410256 0.82
120 BGC BGC XYS BGC 0.407767 0.702128
121 NAG GAL BGC 0.407767 0.836735
122 GAL BGC BGC BGC XYS BGC XYS 0.405405 0.702128
123 BGC BGC BGC XYS BGC XYS GAL 0.405405 0.702128
124 GAL FUC 0.404494 0.733333
125 GAL GLC NAG GAL FUC 0.403509 0.82
126 GLC NAG GAL GAL FUC 0.403509 0.82
127 FUC GAL NAG GAL BGC 0.403509 0.82
128 DAF GLC GLC 0.401869 0.836735
129 DAF BGC GLC 0.401869 0.836735
130 ACI GLD GLC GAL 0.401869 0.836735
131 A2G GAL BGC FUC 0.401786 0.82
132 GLA EGA 0.4 0.73913
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: 115
This union binding pocket(no: 1) in the query (biounit: 4w93.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5CQG 55C 1.20968
2 6A20 ADP 1.373
3 4IEE AGS 1.42857
4 1KTC NGA 1.7284
5 3CV2 OXL 1.81452
6 5WS9 OXL 1.89474
7 6H8S FSZ 1.99336
8 3H55 GLA 2
9 1KJ8 GAR 2.04604
10 2AWN ADP 2.09974
11 3DZD ADP 2.17391
12 1Q19 SSC 2.21774
13 1D8C GLV 2.21774
14 1E4I NFG 2.23714
15 3PXP MYR 2.39726
16 3TK1 GDP 2.42424
17 1VAY AZA 2.43902
18 2Y65 ADP 2.46575
19 2OG2 MLI 2.50696
20 1GOJ ADP 2.53521
21 2FSH ANP 2.62097
22 4L9Z OXL 2.65487
23 4B5W PYR 2.73438
24 2XZ9 PYR 2.77778
25 1VBH PEP 2.82258
26 3B9Q MLI 2.98013
27 1LVG ADP 3.0303
28 1BG2 ADP 3.07692
29 4L80 OXL 3.16092
30 5CGM MAL 3.22581
31 1GJW MAL 3.22581
32 4FRZ ADP 3.36788
33 5E5U MLI 3.40909
34 1VB9 GLC GLC GLC GLC GLC GLC 3.42742
35 5WCZ NOJ 3.62903
36 4KVL PLM 3.83065
37 1ESW ACR 3.83065
38 3UER BTU 3.83065
39 3UER TUR 3.83065
40 1IZC PYR 3.83481
41 3A1S GDP 3.87597
42 3EDF CE6 4.03226
43 3EDF ACX 4.03226
44 5TSH ADP 4.03226
45 2X1L ADN 4.03226
46 5NM7 GLY 4.13534
47 5C9P FUC 4.19948
48 4N49 MGT 4.20561
49 3COB ADP 4.33604
50 3CXO 3LR 4.33735
51 3CXO 1N5 4.33735
52 2XT3 ADP 4.36047
53 4WGF HX2 4.39024
54 4UYF 73B 4.54545
55 2VVG ADP 4.57143
56 1T5C ADP 4.58453
57 1F9V ADP 4.61095
58 6BS6 GLC GLC GLC GLC GLC GLC GLC 4.6371
59 6BS6 GLC GLC GLC GLC 4.6371
60 2VWT PYR 4.86891
61 3O01 DXC 5.19481
62 2BO4 FLC 5.28967
63 6A0J GLC GLC GLC GLC 5.30786
64 3Q72 GNP 5.42169
65 2D3N GLC GLC GLC GLC GLC GLC 5.56701
66 2D3N GLC 5.56701
67 2D3N GLC GLC GLC GLC 5.56701
68 2V5K OXM 5.57491
69 3PQC GDP 5.64103
70 5DO8 BGC 5.84677
71 2CBZ ATP 5.90717
72 4LC1 GDP 5.93472
73 2KIN ADP 6
74 4TVD BGC 6.25
75 2FHF GLC GLC GLC GLC 6.25
76 3NOJ PYR 6.72269
77 1G6H ADP 7.00389
78 4MG9 27K 7.05882
79 4WZ6 ATP 7.24138
80 5O74 GDP 7.61421
81 1J0I GLC GLC GLC 7.66129
82 2GDV BGC 7.7381
83 3EZ2 ADP 8.0402
84 1GXU 2HP 8.79121
85 1JJ7 ADP 8.84615
86 2PZE ATP 9.17031
87 1NBU PH2 9.2437
88 1JG9 GLC 9.47581
89 3KLL MAL 9.67742
90 4M1U A2G MBG 10
91 2ZID GLC GLC GLC 10.0806
92 3CZG GLC 10.2823
93 3GBE NOJ 10.4839
94 2PWG CTS 10.8871
95 3WY2 BGC 10.8871
96 2AK5 ARG PRO PRO LYS PRO ARG PRO ARG 10.9375
97 5BRP PNG 11.2903
98 3AXI GLC 11.8952
99 5ZCE MTT 12.5
100 3LRE ADP 12.6761
101 1P7T PYR 12.9032
102 1LWJ ACG 13.3787
103 3H4S ADP 14.0741
104 2NCD ADP 14.2857
105 4WJT NAG 14.3713
106 3VM7 GLC 14.6341
107 2YMZ LAT 15.3846
108 4HPH SUC 17.7419
109 1JDC GLC GLC GLC GLC 20.2797
110 2V7Q ADP 24
111 1QHO ABD 33.4677
112 8CGT TM6 34.4758
113 1UKQ GLC ACI G6D GLC 36.2903
114 2CXG GLC G6D ACI GLC 36.6936
115 3BMW GLC GLC G6D ACI GLC GLC GLC 38.3064
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