Receptor
PDB id Resolution Class Description Source Keywords
1JFH 2.03 Å EC: 3.2.1.1 STRUCTURE OF A PANCREATIC ALPHA-AMYLASE BOUND TO A SUBSTRATE ANALOGUE AT 2.03 ANGSTROM RESOLUTION SUS SCROFA HYDROLASE O-GLYCOSYL ALPHA-AMYLASE METHYL 44-prime -DITHIO- ALPHA-MALTOTRIOSIDE
Ref.: STRUCTURE OF A PANCREATIC ALPHA-AMYLASE BOUND TO A SUBSTRATE ANALOGUE AT 2.03 A RESOLUTION. PROTEIN SCI. V. 6 2285 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:498;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GLC MA1 A:993;
A:995;
Valid;
Valid;
none;
none;
Ki = 9 mM
374.431 n/a S(C1O...
MA2 MA3 A:991;
Valid;
none;
Ki = 9 mM
402.485 n/a S(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PIG 2.2 Å EC: 3.2.1.1 PIG PANCREATIC ALPHA-AMYLASE COMPLEXED WITH THE OLIGOSACCHARIDE V-1532 SUS SCROFA ALPHA-AMYLASE ALPHA-1 4-GLUCAN-4-GLUCANOHYDROLASE GLYCOSYLTRANSFERASE
Ref.: CARBOHYDRATE AND PROTEIN-BASED INHIBITORS OF PORCINE PANCREATIC ALPHA-AMYLASE: STRUCTURE ANALYSIS AND COMPARISON OF THEIR BINDING CHARACTERISTICS. J.MOL.BIOL. V. 260 409 1996
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1OSE - BGC C6 H12 O6 C([C@@H]1[....
2 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
3 1HX0 - GLC AC1 GLC AC1 n/a n/a
4 1WO2 - GLC BGC n/a n/a
5 1JFH Ki = 9 mM GLC MA1 n/a n/a
6 3L2L - GLC GLC GLC GLC n/a n/a
7 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
8 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
9 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
10 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
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 MA1; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC MA1 1 1
2 GLC SSG SSG SGC 0.914894 1
3 TCB 0.615385 0.971429
4 GLC SGC 0.615385 0.971429
5 TM5 0.58209 0.944444
6 SGC SGC BGC 0.571429 0.971429
7 TDG 0.543478 1
8 1LL 0.543478 1
9 BGC SSG SSG SGC MA3 0.52459 0.894737
10 GLC SSG SGC SGC MA3 0.52459 0.894737
11 BGC SGC SGC GTM 0.52459 0.894737
12 SMD 0.491525 0.894737
13 YIO 0.478261 0.882353
14 TM6 0.464789 0.944444
15 BGC SGC BGC SGC BGC SGC BGC SGC 0.464789 0.944444
16 WZ1 0.459016 0.894737
17 SGC BGC SGC GS1 0.44 0.944444
18 GLC SGC SGC MGL 0.432432 0.894737
19 1FT 0.41791 0.73913
Ligand no: 2; Ligand: MA2 MA3; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 MA2 MA3 1 1
2 GLC SSG SGC SGC MA3 0.714286 0.9
3 BGC SSG SSG SGC MA3 0.714286 0.9
4 BGC SGC SGC GTM 0.714286 0.9
5 GTM BGC BGC 0.567164 0.9
6 GLC SGC SGC MGL 0.535211 0.9
7 GTM BGC BGC GDA 0.513514 0.8
8 MGL SGC GLC GLC 0.493151 0.9
9 BGC BGC SGC MGL 0.493151 0.9
10 SMD 0.467742 0.9
11 WZ1 0.4375 0.9
12 SGC SGC BGC 0.4 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PIG; Ligand: BGC GLC; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 1pig.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NM5 NAP 0.001349 0.4658 3.94089
Pocket No.: 2; Query (leader) PDB : 1PIG; Ligand: GLC GLC; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 1pig.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DPC HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.0143 0.4101 1.31868
2 2IOY RIP 0.007677 0.40118 1.41343
3 4PIV NDP 0.04796 0.40235 1.6129
4 1JA9 NDP 0.02114 0.41982 3.28467
5 1GP6 SIN 0.02464 0.414 3.37079
6 1GP6 QUE 0.04116 0.40214 3.37079
7 3F81 STT 0.0121 0.40032 3.82514
8 4KQR VPP 0.02365 0.40045 4.03226
9 1XHL NDP 0.01737 0.42521 4.3771
10 3C6K MTA 0.04096 0.41087 4.83871
11 3C6K SPD 0.04096 0.41087 4.83871
12 3QWI CUE 0.03257 0.41604 5.55556
13 3QWI NAP 0.02314 0.41604 5.55556
14 5JFT ACE ASP GLU VAL ASP 0QE 0.0169 0.4052 5.62249
15 2OGA PGU 0.02745 0.40279 6.01504
16 4PFO ADP 0.01076 0.42799 6.25
17 1OYT FSN 0.02485 0.40006 6.56371
18 2W1A TSA 0.01522 0.40708 7.77778
19 3SUD SUE 0.0333 0.40504 7.88177
Pocket No.: 3; Query (leader) PDB : 1PIG; Ligand: AGL GLC HMC AGL GLC BGC; Similar sites found: 61
This union binding pocket(no: 3) in the query (biounit: 1pig.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5WZN A2G 0.04855 0.40087 1.41129
2 1ESW ACR 0.01524 0.41967 1.81452
3 2G50 PYR 0.01876 0.42583 2.01613
4 1JS8 MAN MAN BMA 0.04001 0.40611 2.03046
5 2XT3 ADP 0.01772 0.43059 2.03488
6 4ISS TAR 0.01149 0.43867 2.17391
7 4Y9T PA1 0.02929 0.41715 2.31214
8 3AXI GLC 0.0001167 0.50877 2.41935
9 1KC7 PPR 0.02237 0.42721 2.41935
10 1E4I NFG 0.04553 0.41265 2.46085
11 5CQG 55C 0.02336 0.42504 2.62097
12 2J5V PCA 0.004398 0.47898 2.7248
13 1T5C ADP 0.04924 0.40433 2.86533
14 1GJW MAL 0.00761 0.43911 3.02419
15 3CV2 OXL 0.04161 0.409 3.02419
16 4L80 OXL 0.01817 0.43127 3.16092
17 3TTM PUT 0.03622 0.41571 3.17919
18 2XIB DFU 0.008535 0.43236 3.31126
19 2PWG CTS 0.0001886 0.49406 3.42742
20 1JDC GLC GLC GLC GLC 0.0000166 0.42396 3.7296
21 5MGJ 7MX 0.03503 0.40812 3.80952
22 3N29 GOL 0.02047 0.43714 3.82775
23 3EDF ACX 0.0000159 0.53782 3.83065
24 3EDF CE6 0.00002336 0.52501 3.83065
25 5CGM MAL 0.00431 0.44727 4.23387
26 1VBH PEP 0.02158 0.42565 4.23387
27 2V5K OXM 0.01031 0.45049 4.87805
28 2NUN ADP 0.03773 0.40675 5.26316
29 5JBE GLC GLC GLC GLC GLC 0.001477 0.40778 5.44355
30 3CYI ATP 0.04349 0.40946 5.45455
31 3KLL MAL 0.001894 0.40859 5.64516
32 1VKF CIT 0.04337 0.41206 5.85106
33 3K8L CEY 0.0000735 0.4939 6.12855
34 3K8L MT7 0.0002028 0.45679 6.12855
35 1VB9 GLC GLC GLC GLC GLC GLC 0.0000432 0.52351 6.45161
36 1KTC NGA 0.03986 0.40933 7.16049
37 4CP8 MLI 0.04726 0.40656 7.18686
38 1J0I GLC GLC GLC 0.00003043 0.56216 7.8629
39 5LXB 7A9 0.04277 0.40929 8.26446
40 1W6F ISZ 0.02991 0.41028 8.63309
41 3UER BTU 0.00001122 0.57682 8.87097
42 3LRE ADP 0.02996 0.41903 9.85915
43 2ZID GLC GLC GLC 0.0000588 0.52844 10.2823
44 4TVD BGC 0.000007676 0.61868 10.4839
45 1UAS GLA 0.03248 0.41023 10.4972
46 3CZG GLC 0.004627 0.46012 10.6855
47 3WY2 BGC 0.00002092 0.538 10.8871
48 5BRP PNG 0.00366 0.46848 11.0887
49 1LWJ ACG 0.000006639 0.42648 12.2449
50 2D3N GLC 0.00001269 0.48481 14.433
51 2D3N GLC GLC GLC GLC GLC GLC 0.00001707 0.47168 14.433
52 2D3N GLC GLC GLC GLC 0.00002101 0.45905 14.433
53 5N8V KZZ 0.04768 0.4013 14.4928
54 3VM7 GLC 0.0000005522 0.68188 14.6341
55 8CGT TM6 0.0000002344 0.60677 14.7177
56 2FHF GLC GLC GLC GLC 0.00001571 0.51309 16.7339
57 4HPH SUC 0.00004112 0.54205 16.9355
58 2CXG GLC G6D ACI GLC 0.0000001135 0.55883 22.7823
59 1QHO ABD 0.000002459 0.47701 32.8629
60 1UKQ GLC ACI G6D GLC 0.0000005378 0.57908 36.8952
61 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000002807 0.61 37.5
Pocket No.: 4; Query (leader) PDB : 1PIG; Ligand: BGC; Similar sites found: 8
This union binding pocket(no: 4) in the query (biounit: 1pig.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LY1 PPI 0.00001773 0.45183 1.83727
2 5F3I 5UJ 0.005971 0.41411 1.94444
3 5H9Y BGC BGC BGC BGC 0.0003732 0.47543 2.02703
4 4IGQ THR M3L GLN 0.0001987 0.43479 2.5
5 5DEX 5E0 0.0004444 0.40859 3.88693
6 4OR7 25U 0.003073 0.46597 5.45455
7 1GZF NAD 0.01413 0.41061 16.5877
8 3F6R FMN 0.001269 0.46726 24.3243
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