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 (6)
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
5 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
6 1V03 - BGC CCN IPH n/a n/a
50% Homology Family (77)
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 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
12 1BGG - GCO C6 H12 O7 C([C@H]([C....
13 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
14 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
15 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
16 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
17 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
18 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
19 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
20 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
21 4IPN - 1FT C12 H23 O13 P S C([C@@H]1[....
22 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
23 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
24 2J7H Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
25 2J7D Ki = 160 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
26 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
27 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
28 2J79 Ki = 640 nM GTL C6 H12 N2 O5 C([C@@H]1[....
29 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
30 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
31 2VRJ Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
32 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
33 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
34 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
35 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
36 2J7G Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
37 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
38 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
39 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
40 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
41 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
42 2J7E Ki = 114 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
43 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
44 1OIM Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
45 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
46 2J7B Ki = 174 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
47 4JIE - BMA C6 H12 O6 C([C@@H]1[....
48 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
49 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
50 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
51 3AIS - HBK BGC n/a n/a
52 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
53 4PTX - BGC C6 H12 O6 C([C@@H]1[....
54 4PTV - TCB C12 H22 O10 S C([C@@H]1[....
55 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
56 5AYI - BGC C6 H12 O6 C([C@@H]1[....
57 1E56 - GLC HBO n/a n/a
58 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
59 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
60 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
61 1H49 - HBO BGC n/a n/a
62 5GNX - BGC C6 H12 O6 C([C@@H]1[....
63 5GNY - BGC C6 H12 O6 C([C@@H]1[....
64 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
65 2E40 - LGC C6 H10 O6 C([C@@H]1[....
66 3F5K Ki = 0.024 mM CE5 C30 H52 O26 C([C@@H]1[....
67 4QLL Ka = 2400 M^-1 CTT C24 H42 O21 C([C@@H]1[....
68 4QLJ - CTT C24 H42 O21 C([C@@H]1[....
69 3F5J Ki = 0.052 mM CTT C24 H42 O21 C([C@@H]1[....
70 4QLK Ka = 1800 M^-1 CTT C24 H42 O21 C([C@@H]1[....
71 3F5L Ki = 0.191 mM LB2 C12 H22 O11 C([C@@H]1[....
72 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
73 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
74 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
75 1V03 - BGC CCN IPH n/a n/a
76 2O9T - BGC C6 H12 O6 C([C@@H]1[....
77 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: 69
This union binding pocket(no: 1) in the query (biounit: 3aiq.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1K97 CIR 0.0002557 0.41434 1.0989
2 1K97 ASP 0.0002557 0.41434 1.0989
3 3K37 BCZ 0.00004733 0.43066 2.01511
4 1W31 SHO 0.0000001839 0.44345 2.04678
5 3RO7 TDR 0.000003594 0.47078 2.26415
6 2WL9 MBD 0.0002393 0.44398 2.29508
7 1ONX ASP 0.002167 0.4057 2.30769
8 1DXY NAD 0.00001538 0.45183 2.4024
9 1EYE PMM 0.01083 0.41648 2.5
10 1P4C FMN 0.0002822 0.40495 2.63158
11 3TI8 LNV 0.0002026 0.40316 2.78481
12 1RP0 AHZ 0.0002494 0.40779 2.8169
13 5A2J ALA PRO ASP THR ARG PRO 0.00689 0.46594 2.86885
14 2ZO9 MLI 0.02332 0.40418 2.91971
15 2C5S AMP 0.02747 0.40675 3.1477
16 2P8B NSK 0.0000002764 0.50723 3.25203
17 5T63 ALA ALA ALA ALA 0.006291 0.40174 3.26975
18 1CR1 TTP 0.0003489 0.40409 3.37838
19 3C2O NTM 0.000003783 0.46811 3.7415
20 1SS4 CIT 0.02041 0.47271 3.92157
21 4DA6 GA2 0.00001319 0.42895 3.95257
22 2F2U M77 0.02003 0.40892 3.9801
23 1JQN DCO 0.0001897 0.4203 4.0708
24 3V91 UPG 0.00001575 0.42058 4.12371
25 4A8T PAO 0.00009399 0.41368 4.12979
26 1YRX FMN 0.01083 0.40902 4.13223
27 5AYC BGC BMA 0.002246 0.4127 4.14508
28 3PHQ KDO 0.04185 0.44643 4.14747
29 1SAY PYR 0.000008641 0.4712 4.15512
30 2R7K ACP 0.00002639 0.44745 4.43213
31 2R7K AMZ 0.00002639 0.44745 4.43213
32 1G6O ADP 0.000005021 0.4391 4.54545
33 3MAG 3MA 0.005848 0.48215 4.56026
34 3P3N AKG 0.03894 0.41242 4.58453
35 4Q0P 0MK 0.000262 0.42004 4.61538
36 2PN6 GLN 0.00001186 0.443 4.66667
37 1RSD PSB 0.001649 0.41986 4.95868
38 1ME8 RVP 0.00003988 0.43404 4.97018
39 1KW6 BPY 0.00001217 0.43571 5.13699
40 1TV5 N8E 0.007964 0.4074 5.19187
41 2PP3 LGT 0.00005153 0.42401 5.27638
42 3NGU ADP 0.001598 0.44669 5.29801
43 3D2M COA 0.00003765 0.4451 5.48246
44 1FNZ A2G 0.0003826 0.44471 5.48523
45 2P2V CSF 0.00009201 0.40463 5.55556
46 1LGT BP3 0.00001048 0.47044 5.72391
47 1X1T NAD 0.0003932 0.40419 5.76923
48 3MMR ABH 0.00005881 0.41325 5.81114
49 1EXB NDP 0.000148 0.41502 5.82524
50 1WKL ADP 0.000006363 0.42152 5.83942
51 3S9K CIT 0.001319 0.55118 5.9322
52 1T0S BML 0.02831 0.43 6.06061
53 2Q37 3AL 0.01959 0.4222 6.07735
54 1RZM E4P 0.01894 0.43331 6.50888
55 1UGX GAL MGC 0.0007334 0.41473 6.76692
56 2YP9 SIA CMO 0.01583 0.40076 7.15706
57 4F8L GAL 0.005095 0.49533 7.58621
58 1OD6 PNS 0.0001356 0.40162 8.125
59 5D6C 57S 0.0114 0.46165 8.18182
60 3RF4 FUN 0.04133 0.40257 8.62069
61 2IYG FMN 0.008307 0.42133 8.87097
62 2Z5Y HRM 0.0008597 0.4126 8.96686
63 3Q2I HP7 0.0001703 0.40728 9.03955
64 1VQ2 DDN 0.000002778 0.45161 9.32642
65 4FUA PGH 0.002624 0.40301 10.2326
66 4F4S EFO 0.03375 0.40667 11.8421
67 3UC5 ATP 0.00003339 0.42209 12.1019
68 1GXU 2HP 0.002579 0.41544 14.2857
69 3KPE TM3 0.02644 0.42075 17.6471
Feedback