Receptor
PDB id Resolution Class Description Source Keywords
1NM9 2.1 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF RECOMBINANT HUMAN SALIVARY AMYLASE MUTA HOMO SAPIENS C-H... HYDROGEN BOND TIM BARREL CATALYSIS HYDROLASE
Ref.: HUMAN SALIVARY ALPHA-AMYLASE TRP58 SITUATED AT SUBS CRITICAL FOR ENZYME ACTIVITY. EUR.J.BIOCHEM. V. 271 2517 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AGL GLC A:550;
Invalid;
none;
submit data
310.323 n/a O(C1C...
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 A:552;
Invalid;
none;
submit data
180.156 C6 H12 O6 C([C@...
HMC AGL GLC A:504;
Valid;
none;
submit data
481.451 n/a O(C1C...
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: HMC AGL GLC; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 HMC AGL GLC 1 1
2 3SA 0.494505 0.93617
3 QPS 0.484211 0.93617
4 ACR 0.484211 0.93617
5 ACR GLC GLC GLC GLC 0.46875 0.897959
6 ACR GLC 0.46875 0.897959
7 7SA 0.438095 0.897959
8 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.428571 0.862745
9 ACI G6D GLC ACI G6D GLC GLC 0.428571 0.862745
10 HSD G6D GLC HSD G6D GLC BGC 0.428571 0.862745
11 HSD G6D GLC HSD G6D GLC GLC 0.428571 0.862745
12 LAT 0.421053 0.717391
13 N9S 0.421053 0.717391
14 CBI 0.421053 0.717391
15 BGC GAL 0.421053 0.717391
16 GAL BGC 0.421053 0.717391
17 GLA GLA 0.421053 0.717391
18 BMA GAL 0.421053 0.717391
19 LBT 0.421053 0.717391
20 B2G 0.421053 0.717391
21 CBK 0.421053 0.717391
22 GLC GAL 0.421053 0.717391
23 GLA GAL 0.421053 0.717391
24 MAL 0.421053 0.717391
25 BGC BMA 0.421053 0.717391
26 MAB 0.421053 0.717391
27 ARE 0.419048 0.93617
28 AAO 0.419048 0.93617
29 CTT 0.417722 0.717391
30 BGC GLC GLC GLC 0.417722 0.717391
31 MT7 0.417722 0.717391
32 BGC BGC BGC BGC BGC BGC 0.417722 0.717391
33 BMA BMA BMA BMA BMA BMA 0.417722 0.717391
34 MAN MAN BMA BMA BMA BMA 0.417722 0.717391
35 MAN BMA BMA BMA BMA BMA 0.417722 0.717391
36 GLC BGC BGC BGC BGC 0.417722 0.717391
37 B4G 0.417722 0.717391
38 GLC GLC BGC 0.417722 0.717391
39 CE6 0.417722 0.717391
40 BMA MAN BMA 0.417722 0.717391
41 CT3 0.417722 0.717391
42 GLA GAL GLC 0.417722 0.717391
43 GLA GAL BGC 0.417722 0.717391
44 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.417722 0.717391
45 GLC BGC BGC 0.417722 0.717391
46 CEY 0.417722 0.717391
47 BGC BGC BGC BGC BGC 0.417722 0.717391
48 BGC BGC GLC 0.417722 0.717391
49 CEX 0.417722 0.717391
50 GLC GLC GLC GLC GLC 0.417722 0.717391
51 DXI 0.417722 0.717391
52 GLC BGC GLC 0.417722 0.717391
53 CE5 0.417722 0.717391
54 MTT 0.417722 0.717391
55 BGC BGC BGC BGC 0.417722 0.717391
56 BGC GLC GLC GLC GLC GLC GLC 0.417722 0.717391
57 GAL GAL GAL 0.417722 0.717391
58 CE8 0.417722 0.717391
59 BGC GLC GLC GLC GLC 0.417722 0.717391
60 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.417722 0.717391
61 CTR 0.417722 0.717391
62 BGC GLC GLC 0.417722 0.717391
63 BMA BMA BMA 0.417722 0.717391
64 BGC BGC BGC 0.417722 0.717391
65 MAN BMA BMA 0.417722 0.717391
66 MLR 0.417722 0.717391
67 BGC BGC BGC GLC 0.417722 0.717391
68 MAN BMA BMA BMA BMA 0.417722 0.717391
69 GLC BGC BGC BGC 0.417722 0.717391
70 BMA BMA BMA BMA BMA 0.417722 0.717391
71 GLC BGC BGC BGC BGC BGC 0.417722 0.717391
72 GLC GAL GAL 0.417722 0.717391
73 ACG 0.415094 0.895833
74 GLC GAL FUC 0.413793 0.73913
75 8B7 0.413793 0.73913
76 BGC GAL FUC 0.413793 0.73913
77 FUC GAL GLC 0.413793 0.73913
78 LAT FUC 0.413793 0.73913
79 GLC ACI GLD GAL 0.407767 0.897959
80 GLC ACI G6D GLC 0.407767 0.897959
81 GLC GLC AGL HMC GLC 0.40566 0.897959
82 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.40566 0.843137
83 GLC GLC DAF BGC 0.40566 0.897959
84 GLC GLC ACI G6D GLC GLC 0.40566 0.897959
85 ACR GLC GLC GLC 0.40566 0.897959
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4w93.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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