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Receptor
PDB id Resolution Class Description Source Keywords
3AIQ 1.9 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF BETA-GLUCOSIDASE IN WHEAT COMPLEXED WIT AGLYCONE DIMBOA TRITICUM AESTIVUM TIM BARREL GLYCOSIDASES HYDROLASE
Ref.: ACTIVE-SITE ARCHITECTURE OF BENZOXAZINONE-GLUCOSIDE BETA-D-GLUCOSIDASES IN TRITICEAE PLANT SCI. V. 180 268 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HBO A:4134;
Valid;
none;
submit data
211.171 C9 H9 N O5 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AIQ 1.9 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF BETA-GLUCOSIDASE IN WHEAT COMPLEXED WIT AGLYCONE DIMBOA TRITICUM AESTIVUM TIM BARREL GLYCOSIDASES HYDROLASE
Ref.: ACTIVE-SITE ARCHITECTURE OF BENZOXAZINONE-GLUCOSIDE BETA-D-GLUCOSIDASES IN TRITICEAE PLANT SCI. V. 180 268 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
2 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
3 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
4 3AIS - HBK BGC n/a n/a
5 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
2 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
3 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
4 3AIS - HBK BGC n/a n/a
50% Homology Family (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W9D ic50 = 0.58 mM SEH C10 H13 N O4 S2 CCS/C(=NOS....
2 1W9B ic50 = 0.99 mM CGT C15 H21 N O8 S2 c1ccc(cc1)....
3 1E6Q Ki = 0.7 mM NTZ C6 H10 N4 O4 C([C@@H]1[....
4 1E70 - G2F C6 H11 F O5 C([C@@H]1[....
5 1E71 - ASC C6 H8 O6 C([C@@H]([....
6 2WXD ic50 = 3.3 uM E18 C12 H18 N2 O4 S2 CN(C)CCS/C....
7 1E72 Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
8 1E6X - LGC C6 H10 O6 C([C@@H]1[....
9 1E73 - ASC C6 H8 O6 C([C@@H]([....
10 1E6S Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
11 1BGG - GCO C6 H12 O7 C([C@H]([C....
12 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
13 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
14 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
15 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
16 5OKK - BGP C6 H13 O9 P C([C@@H]1[....
17 5OKE - BG6 C6 H13 O9 P C([C@@H]1[....
18 5OKR - BG6 C6 H13 O9 P C([C@@H]1[....
19 5OKG - BG6 C6 H13 O9 P C([C@@H]1[....
20 5OKQ - BGP C6 H13 O9 P C([C@@H]1[....
21 5OKS - BG6 C6 H13 O9 P C([C@@H]1[....
22 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
23 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
24 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
25 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
26 4IPN - 1FT C12 H23 O13 P S C([C@@H]1[....
27 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
28 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
29 2J7H Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
30 2J7D Ki = 160 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
31 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
32 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
33 2J79 Ki = 640 nM GTL C6 H12 N2 O5 C([C@@H]1[....
34 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
35 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
36 2VRJ Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
37 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
38 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
39 5OSS Ki = 58 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
40 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
41 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
42 2J7G Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
43 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
44 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
45 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
46 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
47 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
48 2J7E Ki = 114 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
49 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
50 1OIM Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
51 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
52 2J7B Ki = 174 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
53 4JIE - BMA C6 H12 O6 C([C@@H]1[....
54 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
55 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
56 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
57 3AIS - HBK BGC n/a n/a
58 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
59 4PTX - BGC C6 H12 O6 C([C@@H]1[....
60 4PTV - TCB C12 H22 O10 S C([C@@H]1[....
61 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
62 5AYI - BGC C6 H12 O6 C([C@@H]1[....
63 1E56 - GLC HBO n/a n/a
64 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
65 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
66 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
67 1H49 - HBO BGC n/a n/a
68 5GNX - BGC C6 H12 O6 C([C@@H]1[....
69 5GNY - BGC C6 H12 O6 C([C@@H]1[....
70 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
71 2E40 - LGC C6 H10 O6 C([C@@H]1[....
72 3F5K Ki = 0.024 mM CE5 C30 H52 O26 C([C@@H]1[....
73 4QLL Ka = 2400 M^-1 CTT C24 H42 O21 C([C@@H]1[....
74 4QLJ - CTT C24 H42 O21 C([C@@H]1[....
75 3F5J Ki = 0.052 mM CTT C24 H42 O21 C([C@@H]1[....
76 4QLK Ka = 1800 M^-1 CTT C24 H42 O21 C([C@@H]1[....
77 3F5L Ki = 0.191 mM LB2 C12 H22 O11 C([C@@H]1[....
78 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
79 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
80 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
81 5YIF - 8VR C9 H14 O8 C[C@]1(OC[....
82 1V03 - BGC CCN IPH n/a n/a
83 2O9T - BGC C6 H12 O6 C([C@@H]1[....
84 2O9R Ki = 21 mM TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HBO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HBO 1 1
2 HBO BGC 0.460526 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AIQ; Ligand: HBO; 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: 3aiq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3AIQ; Ligand: HBO; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 3aiq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2BP1 FLC 1.66667
2 3N17 NAG NAG 4.2042
3 3TTY GLA 4.60177
4 5W7R 9Z7 4.662
5 3MWS 017 5.05051
6 3KA2 2NC 6.40394
7 3VDB 149 7.07965
8 2CER PGI 41.9223
Pocket No.: 3; Query (leader) PDB : 3AIQ; Ligand: HBO; 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: 3aiq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3AIQ; Ligand: HBO; 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: 3aiq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3AIQ; Ligand: HBO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3aiq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3AIQ; Ligand: HBO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3aiq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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