Receptor
PDB id Resolution Class Description Source Keywords
1XCX 1.9 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
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-]
IAB A:501;
Valid;
none;
submit data
645.605 C25 H43 N O18 C[C@@...
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 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: IAB; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 IAB 1 1
2 6SA 0.76 1
3 QPS 0.744444 1
4 ACR 0.744444 1
5 3SA 0.727273 1
6 7SA 0.67 0.957447
7 ARE 0.586538 1
8 AAO 0.586538 1
9 ACG 0.580952 0.956522
10 ABC 0.559633 0.956522
11 GLC GLC GLC GLC GLC GLC 0.544444 0.733333
12 QV4 0.533333 1
13 ABD 0.485437 0.854167
14 GLC GLC GLC BGC 0.453608 0.733333
15 ACR GLC GLC GLC GLC 0.444444 0.956522
16 ACR GLC 0.444444 0.956522
17 GAC 0.439252 0.87234
18 TXT 0.439252 0.87234
19 BMA BMA GLA BMA BMA 0.42 0.733333
20 GAL BGC NAG GAL 0.419048 0.836735
21 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.418803 0.916667
22 ACI G6D GLC ACI G6D GLC GLC 0.418803 0.916667
23 HSD G6D GLC HSD G6D GLC GLC 0.418803 0.916667
24 HSD G6D GLC HSD G6D GLC BGC 0.418803 0.916667
25 MAN MAN MAN MAN 0.414141 0.733333
26 MAN MAN BMA MAN 0.414141 0.733333
27 BMA GLA 0.404494 0.733333
28 GLA BMA 0.404494 0.733333
29 BGC GLA 0.404494 0.733333
30 GLA BGC 0.404494 0.733333
31 GAL GAL 0.404494 0.733333
32 LAK 0.404494 0.733333
33 GLA GLC 0.404494 0.733333
34 MLB 0.404494 0.733333
35 MAN BMA 0.404494 0.733333
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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