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Receptor
PDB id Resolution Class Description Source Keywords
1XCW 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
3SA A:501;
Valid;
none;
submit data
483.464 C19 H33 N O13 C[C@@...
CA A:497;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:498;
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: 3SA; Similar ligands found: 97
No: Ligand ECFP6 Tc MDL keys Tc
1 3SA 1 1
2 ACR 0.931507 1
3 QPS 0.931507 1
4 7SA 0.819277 0.957447
5 IAB 0.727273 1
6 ARE 0.674157 1
7 AAO 0.674157 1
8 ACG 0.666667 0.956522
9 ABC 0.587629 0.956522
10 ABD 0.539326 0.854167
11 6SA 0.538462 1
12 QV4 0.526316 1
13 TXT 0.516484 0.87234
14 GAC 0.516484 0.87234
15 ACR GLC 0.516129 0.957447
16 ACR GLC GLC GLC GLC 0.516129 0.957447
17 HMC AGL GLC 0.494505 0.93617
18 HSD G6D GLC HSD G6D GLC BGC 0.485149 0.918367
19 HSD G6D GLC HSD G6D GLC GLC 0.485149 0.918367
20 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.485149 0.918367
21 ACI G6D GLC ACI G6D GLC GLC 0.485149 0.918367
22 GLC ACI G6D GLC 0.45 0.957447
23 GLC ACI GLD GAL 0.45 0.957447
24 LBT 0.44 0.733333
25 BMA GAL 0.44 0.733333
26 CBI 0.44 0.733333
27 B2G 0.44 0.733333
28 LAT 0.44 0.733333
29 CBK 0.44 0.733333
30 GAL BGC 0.44 0.733333
31 N9S 0.44 0.733333
32 BGC BMA 0.44 0.733333
33 MAL 0.44 0.733333
34 GLC GAL 0.44 0.733333
35 GLA GAL 0.44 0.733333
36 MAB 0.44 0.733333
37 BGC GAL 0.44 0.733333
38 GLA GLA 0.44 0.733333
39 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.432692 0.897959
40 GLC GLC AGL HMC GLC 0.432692 0.957447
41 GLC GLC DAF BGC 0.432692 0.957447
42 GLC GLC ACI G6D GLC GLC 0.432692 0.957447
43 ACR GLC GLC GLC 0.432692 0.957447
44 BGC GLC DAF GLC GLC GLC DAF 0.432432 0.882353
45 LAT FUC 0.430233 0.755556
46 GLC GAL FUC 0.430233 0.755556
47 BGC GAL FUC 0.430233 0.755556
48 8B7 0.430233 0.755556
49 FUC GAL GLC 0.430233 0.755556
50 BGC GLC GLC GLC 0.417722 0.733333
51 BGC BGC BGC BGC BGC BGC 0.417722 0.733333
52 GLA GAL BGC 0.417722 0.733333
53 BGC BGC BGC BGC BGC 0.417722 0.733333
54 MAN BMA BMA BMA BMA BMA 0.417722 0.733333
55 B4G 0.417722 0.733333
56 CT3 0.417722 0.733333
57 GLA GAL GLC 0.417722 0.733333
58 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.417722 0.733333
59 CE6 0.417722 0.733333
60 CEY 0.417722 0.733333
61 BMA MAN BMA 0.417722 0.733333
62 GLC BGC BGC 0.417722 0.733333
63 MT7 0.417722 0.733333
64 GLC GLC BGC 0.417722 0.733333
65 CTT 0.417722 0.733333
66 CEX 0.417722 0.733333
67 GLC GLC GLC GLC GLC 0.417722 0.733333
68 DXI 0.417722 0.733333
69 GLC BGC GLC 0.417722 0.733333
70 BGC BGC BGC BGC 0.417722 0.733333
71 BGC GLC GLC GLC GLC GLC GLC 0.417722 0.733333
72 GAL GAL GAL 0.417722 0.733333
73 CE8 0.417722 0.733333
74 BGC GLC GLC GLC GLC 0.417722 0.733333
75 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.417722 0.733333
76 CTR 0.417722 0.733333
77 BMA BMA BMA 0.417722 0.733333
78 MTT 0.417722 0.733333
79 GLC BGC BGC BGC BGC BGC 0.417722 0.733333
80 BMA BMA BMA BMA BMA 0.417722 0.733333
81 GLC BGC BGC BGC 0.417722 0.733333
82 GLC GAL GAL 0.417722 0.733333
83 BMA BMA BMA BMA BMA BMA 0.417722 0.733333
84 BGC GLC GLC 0.417722 0.733333
85 MAN MAN BMA BMA BMA BMA 0.417722 0.733333
86 GLC BGC BGC BGC BGC 0.417722 0.733333
87 BGC BGC GLC 0.417722 0.733333
88 BGC BGC BGC 0.417722 0.733333
89 MAN BMA BMA 0.417722 0.733333
90 MLR 0.417722 0.733333
91 BGC BGC BGC GLC 0.417722 0.733333
92 MAN BMA BMA BMA BMA 0.417722 0.733333
93 CE5 0.417722 0.733333
94 AGL GLC HMC AGL GLC BGC 0.411215 0.897959
95 GLA GAL GAL 0.409639 0.733333
96 NGA GAL BGC 0.406593 0.836735
97 XYT 0.4 0.62963
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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