Receptor
PDB id Resolution Class Description Source Keywords
3DHP 1.5 Å EC: 3.2.1.1 PROBING THE ROLE OF AROMATIC RESIDUES AT THE SECONDARY SACCHARIDE BINDING SITES OF HUMAN SALIVARY ALPHA-AMYLASE I N SUBSTRATE HYDROLYSIS AND BACTERIAL BINDING HOMO SAPIENS AMYLASE ACARBOSE AROMATIC RESIDUES MUTAGENESIS CALCIUM CARBOHYDRATE METABOLISM CHLORIDE GLYCOPROTEIN GLYCOSIDASE HYDROLASE METAL-BINDING PYRROLIDONE CARBOXYLIC ACID SECRETED
Ref.: PROBING THE ROLE OF AROMATIC RESIDUES TO BE PUBLISHED
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-]
GLC AGL GLC HMC A:506;
Valid;
none;
submit data
643.592 n/a O(C1O...
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: GLC AGL GLC HMC; Similar ligands found: 124
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC AGL GLC HMC 1 1
2 HMC AGL GLC 0.689655 1
3 AGL GLC HMC 0.612903 0.9375
4 AAO 0.553398 0.93617
5 ARE 0.553398 0.93617
6 GLC ACI G6D GLC 0.544554 0.93617
7 GLC ACI GLD GAL 0.544554 0.93617
8 GLC GLC ACI G6D GLC GLC 0.538462 0.93617
9 ACR GLC GLC GLC 0.538462 0.93617
10 GLC GLC DAF BGC 0.538462 0.93617
11 GLC GLC AGL HMC GLC 0.538462 0.93617
12 BMA GAL 0.506329 0.717391
13 MAB 0.506329 0.717391
14 BGC BMA 0.506329 0.717391
15 GAL GLC 0.506329 0.717391
16 LAT 0.506329 0.717391
17 MAL MAL 0.506329 0.702128
18 GLC BGC 0.506329 0.717391
19 CBK 0.506329 0.717391
20 B2G 0.506329 0.717391
21 GAL BGC 0.506329 0.717391
22 BGC GAL 0.506329 0.717391
23 CBI 0.506329 0.717391
24 BGC GLC 0.506329 0.717391
25 GLC GAL 0.506329 0.717391
26 GLA GLA 0.506329 0.717391
27 MAL 0.506329 0.717391
28 BMA BMA 0.506329 0.717391
29 LBT 0.506329 0.717391
30 GLA GAL 0.506329 0.717391
31 N9S 0.506329 0.717391
32 CTR 0.5 0.717391
33 MAN BMA BMA 0.5 0.717391
34 BGC BGC BGC GLC 0.5 0.717391
35 GLC BGC BGC BGC BGC BGC 0.5 0.717391
36 GLA GAL GLC 0.5 0.717391
37 MLR 0.5 0.717391
38 BGC GLC GLC GLC 0.5 0.717391
39 DXI 0.5 0.717391
40 CE8 0.5 0.717391
41 GLC GLC GLC GLC GLC 0.5 0.717391
42 CTT 0.5 0.717391
43 BGC GLC GLC 0.5 0.717391
44 CE5 0.5 0.717391
45 BMA BMA BMA 0.5 0.717391
46 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.717391
47 GLC BGC BGC BGC BGC 0.5 0.717391
48 BMA BMA BMA BMA BMA BMA 0.5 0.717391
49 GLC GLC BGC 0.5 0.717391
50 CEX 0.5 0.717391
51 MTT 0.5 0.717391
52 GLC GAL GAL 0.5 0.717391
53 BMA BMA BMA BMA BMA 0.5 0.717391
54 BMA MAN BMA 0.5 0.717391
55 BGC GLC GLC GLC GLC GLC GLC 0.5 0.717391
56 MAN MAN BMA BMA BMA BMA 0.5 0.717391
57 BGC GLC GLC GLC GLC 0.5 0.717391
58 B4G 0.5 0.717391
59 GAL GAL GAL 0.5 0.717391
60 GLC GLC GLC GLC GLC GLC GLC 0.5 0.717391
61 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.717391
62 BGC BGC BGC BGC BGC BGC 0.5 0.717391
63 MAN BMA BMA BMA BMA 0.5 0.717391
64 GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.717391
65 GLC GLC BGC GLC GLC GLC GLC 0.5 0.717391
66 CE6 0.5 0.717391
67 GLC BGC GLC 0.5 0.717391
68 GLC BGC BGC 0.5 0.717391
69 MT7 0.5 0.717391
70 CEY 0.5 0.717391
71 CT3 0.5 0.717391
72 GLC GLC GLC G6D ADH GLC 0.490741 0.88
73 QV4 0.485714 0.93617
74 ABD 0.48 0.8
75 BGC GLA GAL FUC 0.479167 0.73913
76 ACG 0.477064 0.895833
77 MAN BMA BMA BMA BMA BMA 0.476744 0.702128
78 BMA BMA BMA BMA BMA BMA MAN 0.476744 0.702128
79 7SA 0.472727 0.897959
80 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.46789 0.877551
81 6SA 0.461538 0.93617
82 FUC GAL GLC 0.456522 0.73913
83 LAT FUC 0.456522 0.73913
84 BGC GAL FUC 0.456522 0.73913
85 FUC LAT 0.456522 0.73913
86 GLC GAL FUC 0.456522 0.73913
87 GLA GAL BGC 0.454545 0.717391
88 GLA GAL GAL 0.454545 0.717391
89 BGC BGC BGC BGC BGC BGC BGC BGC 0.450549 0.717391
90 BGC BGC BGC BGC 0.450549 0.717391
91 HSD G6D GLC HSD G6D GLC BGC 0.45045 0.897959
92 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.45045 0.897959
93 ACI G6D GLC ACI G6D GLC GLC 0.45045 0.897959
94 HSD G6D GLC HSD G6D GLC GLC 0.45045 0.897959
95 ACR 0.447619 0.93617
96 QPS 0.447619 0.93617
97 BMA BMA GLA BMA BMA 0.442105 0.717391
98 3SA 0.441176 0.93617
99 GLC GLC GLC BGC 0.431579 0.717391
100 BGC BGC BGC XYS GAL 0.427184 0.6875
101 AGL GLC HMC AGL GLC BGC 0.426087 0.877551
102 ACR GLC GLC GLC GLC 0.424528 0.93617
103 ACR GLC 0.424528 0.93617
104 ABC 0.422414 0.895833
105 GLC GLC BGC XYS BGC XYS 0.421569 0.6875
106 GLC ACI G6D BGC 0.420561 0.833333
107 GLC G6D ACI GLC 0.420561 0.833333
108 GLC G6D ADH GLC 0.420561 0.833333
109 GLC ACI GLD GLC 0.420561 0.833333
110 FUC BGC GAL 0.419355 0.73913
111 GLC GLC G6D ACI GLC GLC GLC 0.418182 0.833333
112 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.413462 0.6875
113 BGC BGC BGC XYS BGC BGC 0.413462 0.6875
114 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.413462 0.6875
115 GAL BGC BGC BGC XYS BGC XYS 0.412844 0.6875
116 BGC BGC BGC XYS BGC XYS GAL 0.412844 0.6875
117 GLA EGA 0.409091 0.723404
118 GAL NAG GAL BGC 0.407767 0.784314
119 LAT NAG GAL 0.407767 0.784314
120 BGC GAL NAG GAL 0.407767 0.784314
121 GAL NGA GLA BGC GAL 0.40566 0.784314
122 GLA GAL NAG FUC GAL GLC 0.405172 0.769231
123 NGA GAL BGC 0.40404 0.784314
124 GLC GAL NAG GAL 0.4 0.784314
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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