Receptor
PDB id Resolution Class Description Source Keywords
1CPU 2 Å EC: 3.2.1.1 SUBSITE MAPPING OF THE ACTIVE SITE OF HUMAN PANCREATIC ALPHA USING SUBSTRATES, THE PHARMACOLOGICAL INHIBITOR ACARBOSE, AA CTIVE SITE VARIANT HOMO SAPIENS AMYLASE ACARBOSE GLYCOSYLATION MUTAGENESIS DIABETES CATPANCREATIC ENZYME HUMAN HYDROLASE
Ref.: SUBSITE MAPPING OF THE HUMAN PANCREATIC ALPHA-AMYLA SITE THROUGH STRUCTURAL, KINETIC, AND MUTAGENESIS TECHNIQUES. BIOCHEMISTRY V. 39 4778 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:498;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:499;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GLC GLC AGL HMC GLC A:504;
Valid;
none;
submit data
808.757 n/a O(C1O...
NAG A:497;
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
1XD1 2.2 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
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3IJ7 - GLF B8D n/a n/a
2 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
3 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
4 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 CC1C(C(C(C....
5 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C(C1C(C(C(....
6 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C(C1C(C(C(....
7 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
8 1XCX - IAB C25 H43 N O18 CC1C(C(C(C....
9 1XH0 - AAO C37 H63 N O28 CC1C(C(C(C....
10 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 CC1C(C(C(C....
11 3CPU - GLC GLC n/a n/a
12 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 COC1C(OC(C....
13 1XH2 - ARE C31 H53 N O23 CC1C(C(C(C....
14 1CPU - GLC GLC AGL HMC GLC n/a n/a
15 1XCW - 3SA C19 H33 N O13 CC1C(C(C(C....
16 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
17 3BAY - ARE C31 H53 N O23 CC1C(C(C(C....
18 2QV4 - QV4 C31 H53 N O23 CC1C(C(C(C....
19 3IJ9 - B0D C6 H10 F2 O5 C(C1(C(C(C....
20 3IJ8 - B0D C6 H10 F2 O5 C(C1(C(C(C....
21 1Z32 - AGL GLC HMC n/a n/a
22 1NM9 - HMC AGL GLC n/a n/a
23 3DHP - GLC AGL GLC HMC n/a n/a
24 4GQQ - 0XR C11 H12 O4 CCOC(=O)C=....
25 3BAJ - ARE C31 H53 N O23 CC1C(C(C(C....
26 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3L2L - GLC GLC GLC GLC n/a n/a
2 1OSE - BGC C6 H12 O6 C(C1C(C(C(....
3 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
4 1HX0 - GLC AC1 GLC AC1 n/a n/a
5 1WO2 - GLC BGC n/a n/a
6 1UA3 - MAL C12 H22 O11 C(C1C(C(C(....
7 1JFH Ki = 9 mM GLC MA1 n/a n/a
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
11 3IJ7 - GLF B8D n/a n/a
12 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
13 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
14 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 CC1C(C(C(C....
15 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C(C1C(C(C(....
16 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C(C1C(C(C(....
17 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
18 1XCX - IAB C25 H43 N O18 CC1C(C(C(C....
19 1XH0 - AAO C37 H63 N O28 CC1C(C(C(C....
20 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 CC1C(C(C(C....
21 3CPU - GLC GLC n/a n/a
22 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 COC1C(OC(C....
23 1XH2 - ARE C31 H53 N O23 CC1C(C(C(C....
24 1CPU - GLC GLC AGL HMC GLC n/a n/a
25 1XCW - 3SA C19 H33 N O13 CC1C(C(C(C....
26 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
27 3BAY - ARE C31 H53 N O23 CC1C(C(C(C....
28 2QV4 - QV4 C31 H53 N O23 CC1C(C(C(C....
29 3IJ9 - B0D C6 H10 F2 O5 C(C1(C(C(C....
30 3IJ8 - B0D C6 H10 F2 O5 C(C1(C(C(C....
31 1Z32 - AGL GLC HMC n/a n/a
32 1NM9 - HMC AGL GLC n/a n/a
33 3DHP - GLC AGL GLC HMC n/a n/a
34 4GQQ - 0XR C11 H12 O4 CCOC(=O)C=....
35 3BAJ - ARE C31 H53 N O23 CC1C(C(C(C....
36 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
50% 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 3L2L - GLC GLC GLC GLC n/a n/a
2 1OSE - BGC C6 H12 O6 C(C1C(C(C(....
3 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
4 1HX0 - GLC AC1 GLC AC1 n/a n/a
5 1WO2 - GLC BGC n/a n/a
6 1UA3 - MAL C12 H22 O11 C(C1C(C(C(....
7 1JFH Ki = 9 mM GLC MA1 n/a n/a
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
11 3IJ7 - GLF B8D n/a n/a
12 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
13 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
14 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 CC1C(C(C(C....
15 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C(C1C(C(C(....
16 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C(C1C(C(C(....
17 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
18 1XCX - IAB C25 H43 N O18 CC1C(C(C(C....
19 1XH0 - AAO C37 H63 N O28 CC1C(C(C(C....
20 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 CC1C(C(C(C....
21 3CPU - GLC GLC n/a n/a
22 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 COC1C(OC(C....
23 1XH2 - ARE C31 H53 N O23 CC1C(C(C(C....
24 1CPU - GLC GLC AGL HMC GLC n/a n/a
25 1XCW - 3SA C19 H33 N O13 CC1C(C(C(C....
26 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
27 3BAY - ARE C31 H53 N O23 CC1C(C(C(C....
28 2QV4 - QV4 C31 H53 N O23 CC1C(C(C(C....
29 3IJ9 - B0D C6 H10 F2 O5 C(C1(C(C(C....
30 3IJ8 - B0D C6 H10 F2 O5 C(C1(C(C(C....
31 1Z32 - AGL GLC HMC n/a n/a
32 1NM9 - HMC AGL GLC n/a n/a
33 3DHP - GLC AGL GLC HMC n/a n/a
34 4GQQ - 0XR C11 H12 O4 CCOC(=O)C=....
35 3BAJ - ARE C31 H53 N O23 CC1C(C(C(C....
36 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
37 1G94 - DAF GLC DAF GLC GLC n/a n/a
38 1KXH - ACR C25 H43 N O18 CC1C(C(C(C....
39 1G9H - DAF BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC GLC AGL HMC GLC; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC DAF BGC 1 1
2 GLC GLC ACI G6D GLC GLC 1 1
3 GLC GLC AGL HMC GLC 1 1
4 GLC ACI GLD GAL 0.950617 1
5 GLC ACI G6D GLC 0.950617 1
6 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.883721 0.93617
7 ACI G6D GLC ACI G6D GLC GLC 0.831461 0.957447
8 HSD G6D GLC HSD G6D GLC BGC 0.831461 0.957447
9 HSD G6D GLC HSD G6D GLC GLC 0.831461 0.957447
10 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.831461 0.957447
11 AGL GLC HMC AGL GLC BGC 0.804348 0.93617
12 ACR GLC 0.719101 1
13 ACR GLC GLC GLC GLC 0.719101 1
14 AAO 0.62 0.956522
15 ARE 0.62 0.956522
16 BGC GLC DAF GLC GLC GLC DAF 0.598131 0.9375
17 GLC GLC G6D ACI GLC GLC GLC 0.58 0.891304
18 GLC GLC GLC G6D ADH GLC 0.552381 0.9375
19 QV4 0.54902 0.956522
20 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.54321 0.733333
21 MT7 0.54321 0.733333
22 GLC GLC BGC GLC GLC GLC GLC 0.54321 0.733333
23 MAN BMA BMA 0.54321 0.733333
24 GLC GLC GLC GLC BGC 0.54321 0.733333
25 CTR 0.54321 0.733333
26 BGC GLC GLC 0.54321 0.733333
27 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.54321 0.733333
28 BGC GLC GLC GLC GLC 0.54321 0.733333
29 DXI 0.54321 0.733333
30 CEY 0.54321 0.733333
31 MAN BMA BMA BMA BMA BMA 0.54321 0.733333
32 CEX 0.54321 0.733333
33 GAL GAL GAL 0.54321 0.733333
34 GLA GAL GLC 0.54321 0.733333
35 CE6 0.54321 0.733333
36 B4G 0.54321 0.733333
37 MAN MAN BMA BMA BMA BMA 0.54321 0.733333
38 BGC GLC GLC GLC GLC GLC GLC 0.54321 0.733333
39 CE8 0.54321 0.733333
40 BGC BGC BGC GLC 0.54321 0.733333
41 CT3 0.54321 0.733333
42 GLC GLC GLC BGC 0.54321 0.733333
43 GLC BGC BGC BGC BGC 0.54321 0.733333
44 GLC GLC GLC 0.54321 0.733333
45 MTT 0.54321 0.733333
46 MLR 0.54321 0.733333
47 BGC BGC BGC BGC BGC BGC 0.54321 0.733333
48 GLC GLC GLC GLC GLC GLC 0.54321 0.733333
49 CTT 0.54321 0.733333
50 GLC BGC BGC 0.54321 0.733333
51 GLC GLC GLC GLC 0.54321 0.733333
52 BGC BGC BGC 0.54321 0.733333
53 BGC BGC BGC BGC BGC 0.54321 0.733333
54 BGC GLC GLC GLC 0.54321 0.733333
55 GLC GLC GLC GLC GLC 0.54321 0.733333
56 BMA BMA BMA BMA BMA BMA 0.54321 0.733333
57 BMA BMA BMA BMA BMA 0.54321 0.733333
58 GLC BGC BGC BGC BGC BGC 0.54321 0.733333
59 BGC BGC BGC BGC 0.54321 0.733333
60 GLC GLC GLC GLC GLC GLC GLC 0.54321 0.733333
61 MAN BMA BMA BMA BMA 0.54321 0.733333
62 CE5 0.54321 0.733333
63 GLC ACI G6D BGC 0.54 0.891304
64 GLC ACI GLD GLC 0.54 0.891304
65 GLC G6D ADH GLC 0.54 0.891304
66 GLC G6D ACI GLC 0.54 0.891304
67 GLC AGL GLC HMC 0.538462 0.93617
68 ACG 0.537736 0.914894
69 ACI GLD GLC GAL 0.525253 0.891304
70 DAF BGC GLC 0.525253 0.891304
71 DAF GLC GLC 0.525253 0.891304
72 6SA 0.517544 0.956522
73 CBK 0.493827 0.733333
74 MAL 0.493827 0.733333
75 GLC BGC 0.493827 0.733333
76 MAL MAL 0.493827 0.717391
77 GLA GAL 0.493827 0.733333
78 GAL BGC 0.493827 0.733333
79 GLC GAL 0.493827 0.733333
80 GLC GLC 0.493827 0.733333
81 B2G 0.493827 0.733333
82 BGC GLC 0.493827 0.733333
83 N9S 0.493827 0.733333
84 GAL GLC 0.493827 0.733333
85 CBI 0.493827 0.733333
86 LBT 0.493827 0.733333
87 BGC BMA 0.493827 0.733333
88 BGC GAL 0.493827 0.733333
89 MAB 0.493827 0.733333
90 BMA GAL 0.493827 0.733333
91 LAT 0.493827 0.733333
92 MAN BMA 0.493827 0.733333
93 ABC 0.491071 0.914894
94 ACI GLD GLC ACI G6D BGC 0.490566 0.854167
95 ACI G6D GLC ACI G6D BGC 0.490566 0.854167
96 BGC GLC AC1 GLC GLC GLC AC1 0.490566 0.854167
97 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.490566 0.854167
98 DAF GLC DAF GLC GLC 0.490566 0.854167
99 AC1 GLC AC1 BGC 0.490566 0.854167
100 BGC BGC BGC BGC BGC BGC BGC BGC 0.488889 0.733333
101 ABD 0.485149 0.816327
102 QPS 0.480769 0.956522
103 ACR 0.480769 0.956522
104 BMA BMA GLA BMA BMA 0.478723 0.733333
105 DAF BGC 0.474747 0.891304
106 DAF GLC 0.474747 0.891304
107 BGC GAL FUC 0.462366 0.755556
108 FUC LAT 0.462366 0.755556
109 BGC BGC BGC XYS BGC BGC 0.460784 0.702128
110 BGC GLA GAL FUC 0.454545 0.755556
111 GLA GAL BGC 0.444444 0.733333
112 GLC GLC BGC XYS BGC XYS 0.441176 0.702128
113 BGC BGC GLC 0.433333 0.733333
114 GLC GAL NAG GAL 0.432692 0.8
115 GAL NAG GAL BGC 0.432692 0.8
116 3SA 0.432692 0.956522
117 NGA GLA GAL BGC 0.428571 0.8
118 BGC BGC BGC XYS GAL 0.419048 0.702128
119 GAL BGC BGC BGC XYS BGC XYS 0.418182 0.702128
120 BGC GAL NAG GAL 0.413462 0.8
121 TXT 0.411215 0.833333
122 GAC 0.411215 0.833333
123 FUC BGC GAL 0.410526 0.755556
124 GLC GLC BGC 0.410526 0.733333
125 BMA BMA MAN 0.408602 0.702128
126 HMC AGL GLC 0.40566 0.93617
127 GAL FUC 0.404494 0.733333
128 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.403509 0.702128
129 GLC BGC BGC XYS BGC XYS XYS GAL 0.403509 0.702128
130 FUC GAL NAG GAL BGC 0.403509 0.784314
131 GAL GAL GLC EMB MEC 0.4 0.633333
132 GLA EGA 0.4 0.73913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XD1; Ligand: 6SA; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 1xd1.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3VM7 GLC 3.347e-07 0.68578
2 3UER TUR 6.135e-06 0.58493
3 3UER BTU 6.135e-06 0.58493
4 1J0I GLC GLC GLC 3.699e-05 0.55318
5 1J0I GLC GLC GLC 7.831e-05 0.53664
6 2CXG GLC G6D ACI GLC 2.743e-07 0.53369
7 8CGT TM6 1.19e-07 0.50977
8 3AXI GLC 9.313e-05 0.50895
9 1UKQ GLC ACI G6D GLC 7.505e-08 0.5038
10 3BMW GLC GLC G6D ACI GLC GLC GLC 1.227e-07 0.50265
11 3K8L CEY 4.677e-05 0.49769
12 1QHO ABD 2.446e-06 0.49534
13 2FHF GLC GLC GLC GLC 3.302e-05 0.49516
14 2D3N GLC GLC GLC GLC GLC GLC 1.252e-05 0.49383
15 2D3N GLC 1.153e-05 0.49205
16 2D3N GLC GLC GLC GLC 1.675e-05 0.492
17 2V5K OXM 0.003846 0.47063
18 4L80 OXL 0.004945 0.46227
19 1P7T PYR 0.006416 0.45682
20 1P7T PYR 0.006372 0.45632
21 3K8L MT7 0.0002283 0.45054
22 1LWJ ACG 3.58e-06 0.44929
23 1JJ7 ADP 0.008602 0.44576
24 1JDC GLC GLC GLC GLC 1.214e-05 0.44135
25 3EDF ACX 1.225e-05 0.43828
26 3EDF CE6 1.76e-05 0.43828
27 1ESW ACR 0.008174 0.42985
28 3NOJ PYR 0.01836 0.4291
29 3NOJ PYR 0.01836 0.4291
30 1NC4 DOF 0.01749 0.42798
31 3LRE ADP 0.01713 0.42782
32 3LRE ADP 0.01713 0.42782
33 2CBZ ATP 0.01782 0.42699
34 2XT3 ADP 0.0171 0.42489
35 3KLL MAL 0.0009582 0.41949
36 3LRE ADP 0.02556 0.41654
37 1KC7 PPR 0.02834 0.41604
38 1KC7 PPR 0.02834 0.41604
39 1VB9 GLC GLC GLC GLC GLC GLC 3.341e-05 0.41599
40 3NHB ADP 0.0281 0.41512
41 3CV2 OXL 0.0285 0.4135
42 3A1S GDP 0.01795 0.4128
43 4UYF 73B 0.03386 0.41145
44 3CV2 OXL 0.03126 0.41103
45 3B5J 12D 0.03375 0.41015
46 2X1L ADN 0.02892 0.40974
47 1KTC NGA 0.03561 0.40889
48 2GDV BGC 3.718e-05 0.4084
49 3BY9 SIN 0.04254 0.40794
50 1G6H ADP 0.03461 0.40718
51 4IEE AGS 0.03587 0.4048
52 2W58 ADP 0.04585 0.40373
53 2X1L ADN 0.03205 0.40366
54 2G50 PYR 0.04029 0.40316
55 1GOJ ADP 0.04762 0.40316
56 3A1S GDP 0.02858 0.40266
57 4HPH SUC 2.274e-05 0.40071
58 2ZID GLC GLC GLC 4.222e-05 0.40056
59 2PWG CTS 0.0001117 0.40007
60 2PWG CTS 0.0001105 0.40006
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