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Receptor
PDB id Resolution Class Description Source Keywords
1FA2 2.3 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BETA-AMYLASE FROM SWEET POTATO IPOMOEA BATATAS TIM BARREL HYDROLASE
Ref.: CRYSTALLIZATION, MOLECULAR REPLACEMENT SOLUTION, AND REFINEMENT OF TETRAMERIC BETA-AMYLASE FROM SWEET POTATO. PROTEINS V. 21 105 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DOM A:1597;
Valid;
none;
submit data
326.297 C12 H22 O10 C1[C@...
DTT A:1409;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FA2 2.3 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BETA-AMYLASE FROM SWEET POTATO IPOMOEA BATATAS TIM BARREL HYDROLASE
Ref.: CRYSTALLIZATION, MOLECULAR REPLACEMENT SOLUTION, AND REFINEMENT OF TETRAMERIC BETA-AMYLASE FROM SWEET POTATO. PROTEINS V. 21 105 1995
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5WQU - MTT C24 H42 O21 C([C@@H]1[....
2 1FA2 - DOM C12 H22 O10 C1[C@H]([C....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BTC - GLC GLC GLC GLC GLC GLC n/a n/a
2 1WDS - GLC BGC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - GLC GLC GLC BGC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - DOM C12 H22 O10 C1[C@H]([C....
7 1Q6E Kd = 2.4 mM GLC BGC n/a n/a
8 1BFN Ki = 1.64 mM GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 1WDQ Kd = 10.45 mM MAL C12 H22 O11 C([C@@H]1[....
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM MAL MAL n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - GLC GLC n/a n/a
14 1Q6F - GLC BGC n/a n/a
15 1Q6G Kd = 8.8 mM GLC GLC n/a n/a
16 2XFF - QPS C25 H43 N O18 C[C@@H]1[C....
17 2XGI - EBQ C10 H20 O7 C[C@@H](CC....
18 2XFY - ACX C36 H60 O30 C([C@@H]1[....
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - GLC BGC n/a n/a
21 5WQU - MTT C24 H42 O21 C([C@@H]1[....
22 1FA2 - DOM C12 H22 O10 C1[C@H]([C....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BTC - GLC GLC GLC GLC GLC GLC n/a n/a
2 1WDS - GLC BGC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - GLC GLC GLC BGC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - DOM C12 H22 O10 C1[C@H]([C....
7 1Q6E Kd = 2.4 mM GLC BGC n/a n/a
8 1BFN Ki = 1.64 mM GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 1WDQ Kd = 10.45 mM MAL C12 H22 O11 C([C@@H]1[....
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM MAL MAL n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - GLC GLC n/a n/a
14 1Q6F - GLC BGC n/a n/a
15 1Q6G Kd = 8.8 mM GLC GLC n/a n/a
16 2XFF - QPS C25 H43 N O18 C[C@@H]1[C....
17 2XGI - EBQ C10 H20 O7 C[C@@H](CC....
18 2XFY - ACX C36 H60 O30 C([C@@H]1[....
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - GLC BGC n/a n/a
21 5WQU - MTT C24 H42 O21 C([C@@H]1[....
22 1FA2 - DOM C12 H22 O10 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DOM; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 DOM 1 1
2 BGC OXZ 0.589286 0.708333
3 BQZ 0.571429 0.857143
4 TRE 0.543478 0.942857
5 OXZ BGC BGC 0.53125 0.729167
6 LAT GLA 0.518519 0.942857
7 2M4 0.518519 0.942857
8 5QP 0.517241 0.888889
9 M3M 0.509091 0.942857
10 GLC GAL 0.509091 0.942857
11 GLA GLA 0.509091 0.942857
12 GAL BGC 0.509091 0.942857
13 LB2 0.509091 0.942857
14 BMA GAL 0.509091 0.942857
15 BGC BMA 0.509091 0.942857
16 BGC GAL 0.509091 0.942857
17 MAN GLC 0.509091 0.942857
18 N9S 0.509091 0.942857
19 NGR 0.509091 0.942857
20 GLA GAL 0.509091 0.942857
21 MAB 0.509091 0.942857
22 MAL 0.509091 0.942857
23 CBK 0.509091 0.942857
24 LAT 0.509091 0.942857
25 LBT 0.509091 0.942857
26 CBI 0.509091 0.942857
27 B2G 0.509091 0.942857
28 BGC BGC 0.508772 0.916667
29 BMA BMA 0.508772 0.916667
30 MDM 0.491228 0.891892
31 M13 0.491228 0.891892
32 GAL MBG 0.491228 0.891892
33 MMA MAN 0.491228 0.891892
34 DR5 0.491228 0.891892
35 GLA MBG 0.490909 0.891892
36 9MR 0.483333 0.790698
37 IFM BGC 0.483333 0.755556
38 IFM BMA 0.483333 0.755556
39 BMA IFM 0.483333 0.755556
40 NOJ GLC 0.47541 0.702128
41 GLC DMJ 0.47541 0.702128
42 MAN BMA BMA BMA BMA BMA 0.474576 0.942857
43 CE8 0.474576 0.942857
44 BGC BGC BGC BGC BGC BGC 0.474576 0.942857
45 BGC GLC GLC GLC 0.474576 0.942857
46 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.474576 0.942857
47 GLA GAL GLC 0.474576 0.942857
48 BGC BGC BGC 0.474576 0.942857
49 BGC GLC GLC GLC GLC 0.474576 0.942857
50 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.474576 0.942857
51 CE6 0.474576 0.942857
52 BMA MAN BMA 0.474576 0.942857
53 MT7 0.474576 0.942857
54 BGC BGC BGC BGC BGC 0.474576 0.942857
55 BGC GLC GLC 0.474576 0.942857
56 MAN MAN BMA BMA BMA BMA 0.474576 0.942857
57 GLC BGC BGC BGC BGC 0.474576 0.942857
58 MLR 0.474576 0.942857
59 MAN BMA BMA 0.474576 0.942857
60 BMA BMA BMA BMA BMA 0.474576 0.942857
61 MAN BMA BMA BMA BMA 0.474576 0.942857
62 DXI 0.474576 0.942857
63 GLC BGC GLC 0.474576 0.942857
64 BGC BGC BGC BGC 0.474576 0.942857
65 GAL GAL GAL 0.474576 0.942857
66 GLA GAL BGC 0.474576 0.942857
67 CT3 0.474576 0.942857
68 BMA BMA BMA BMA BMA BMA 0.474576 0.942857
69 GLC BGC BGC BGC 0.474576 0.942857
70 CE5 0.474576 0.942857
71 GLC GLC GLC GLC GLC 0.474576 0.942857
72 CEX 0.474576 0.942857
73 GLC GAL GAL 0.474576 0.942857
74 GLC BGC BGC BGC BGC BGC 0.474576 0.942857
75 BGC BGC GLC 0.474576 0.942857
76 U63 0.474576 0.846154
77 BGC BGC BGC GLC 0.474576 0.942857
78 BGC GLC GLC GLC GLC GLC GLC 0.474576 0.942857
79 CTR 0.474576 0.942857
80 GLC BGC BGC 0.474576 0.942857
81 BMA BMA BMA 0.474576 0.942857
82 B4G 0.474576 0.942857
83 GLC GLC BGC 0.474576 0.942857
84 CTT 0.474576 0.942857
85 CEY 0.474576 0.942857
86 MTT 0.474576 0.942857
87 CGC 0.467742 0.888889
88 GLA EGA 0.466667 0.891892
89 GLC BGC BGC BGC BGC BGC BGC 0.466667 0.942857
90 BGC BGC BGC GLC BGC BGC 0.466667 0.942857
91 RZM 0.465517 0.733333
92 GDQ GLC 0.460317 0.673469
93 MAN MAN BMA 0.459016 0.942857
94 BMA BMA MAN 0.459016 0.942857
95 MAL EDO 0.459016 0.944444
96 MAN 7D1 0.457627 0.891892
97 GLA MAN ABE 0.457143 0.918919
98 FUC BGC GAL 0.454545 0.916667
99 NOY BGC 0.451613 0.673469
100 MAN MNM 0.451613 0.673469
101 FMO 0.451613 0.825
102 GAL FUC 0.45 0.888889
103 MVP 0.444444 0.777778
104 ABL 0.444444 0.708333
105 FRU GAL 0.442623 0.894737
106 BMA FRU 0.442623 0.894737
107 G3I 0.441176 0.813953
108 G2I 0.441176 0.813953
109 GLA GAL FUC 0.439394 0.916667
110 FUC GLA GLA 0.439394 0.916667
111 GAL GAL FUC 0.439394 0.916667
112 GLA GLA FUC 0.439394 0.916667
113 FUC GAL GLA 0.439394 0.916667
114 GLA GAL GAL 0.4375 0.942857
115 MAN G63 0.4375 0.66
116 GLA MMA ABE 0.43662 0.871795
117 G2F BGC BGC BGC BGC BGC 0.432836 0.825
118 BMA MAN MAN MAN 0.430769 0.942857
119 GLA GAL BGC 5VQ 0.430769 0.846154
120 NLC 0.430769 0.702128
121 GAL NDG 0.430769 0.702128
122 8VZ 0.430769 0.647059
123 NDG GAL 0.430769 0.702128
124 MAN BMA MAN 0.424242 0.942857
125 KHO 0.423729 0.891892
126 GLC 7LQ 0.421875 0.837838
127 GLC GLC XYP 0.42029 0.942857
128 MAN DGO 0.419355 0.864865
129 T6P 0.416667 0.733333
130 ISX 0.412698 0.767442
131 GYP 0.411765 0.810811
132 BGC BGC BGC BGC BGC BGC BGC BGC 0.411765 0.942857
133 MMA 0.411765 0.810811
134 GLA GAL GLC NBU 0.411765 0.804878
135 GAL GAL SO4 0.411765 0.634615
136 AMG 0.411765 0.810811
137 MAN MMA MAN 0.411765 0.891892
138 MBG 0.411765 0.810811
139 NAG BMA 0.411765 0.66
140 GAL MGC 0.409091 0.673469
141 GAL NGA 0.409091 0.702128
142 GLC BDF 0.409091 0.918919
143 GAL A2G 0.409091 0.702128
144 A2G GAL 0.409091 0.702128
145 GLC GLC XYS 0.408451 0.916667
146 MAN IFM 0.40625 0.733333
147 GLC IFM 0.40625 0.733333
148 BGC BGC BGC FRU 0.405797 0.921053
149 MAN MAN MAN GLC 0.405797 0.942857
150 GAL NAG MAN 0.405405 0.702128
151 LG9 GLC 0.402985 0.611111
152 LSE 0.402778 0.66
153 GAL NAG GAL 0.402597 0.708333
154 NGT GAL 0.4 0.634615
155 LMU 0.4 0.790698
156 UMQ 0.4 0.790698
157 GAL BGC BGC XYS 0.4 1
158 DMU 0.4 0.790698
159 GAL NGT 0.4 0.634615
160 LMT 0.4 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FA2; Ligand: DOM; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 1fa2.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 3CXO 1N5 1.92771
3 4Z1D PEP 2.53623
4 4M3P HCS 2.95567
5 1FDJ 2FP 3.0303
6 5C9P FUC 3.93701
7 5FYR INS 4.02685
8 1Y7P RIP 4.03587
9 4NZF ARB 4.6875
10 5M42 FMN 6.45161
11 1OF8 PEP 6.48649
12 5JQ1 ZPF 6.89655
13 3PA8 621 7.48031
14 5ZHW DAL DAL 8.33333
15 4I9A NCN 8.68056
16 2OUA AES 10.1064
17 1UYY BGC BGC 12.2137
Pocket No.: 2; Query (leader) PDB : 1FA2; Ligand: DOM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1fa2.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1FA2; Ligand: DOM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1fa2.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1FA2; Ligand: DOM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1fa2.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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