Receptor
PDB id Resolution Class Description Source Keywords
1W3K 1.2 Å EC: 3.2.1.4 ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN COMPLEX WITH CELLOBIO DERIVED-TETRAHYDROOXAZINE BACILLUS AGARADHAERENS GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION ENDOGLUCANASE FAMILY 5 TETRAHYDROOXAZINE HYDROLASE
Ref.: STRUCTURAL, THERMODYNAMIC, AND KINETIC ANALYSES OF TETRAHYDROOXAZINE-DERIVED INHIBITORS BOUND TO {BETA}-GLUCOSIDASES J.BIOL.CHEM. V. 279 49236 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC OXZ A:1304;
Valid;
none;
Ki = 50 uM
311.287 n/a O1NCC...
GOL A:1306;
A:1307;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1308;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W3L 1.04 Å EC: 3.2.1.4 ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN COMPLEX WITH CELLOTRI DERIVED-TETRAHYDROOXAZINE BACILLUS AGARADHAERENS HYDROLASE GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION ENDOGLUCANASE FAMILY 5 TETRAHYDROOXAZINE
Ref.: STRUCTURAL, THERMODYNAMIC, AND KINETIC ANALYSES OF TETRAHYDROOXAZINE-DERIVED INHIBITORS BOUND TO {BETA}-GLUCOSIDASES J.BIOL.CHEM. V. 279 49236 2004
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - GLC SSG SGC SGC MA3 n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - CBI C12 H22 O11 C([C@@H]1[....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - GLC SSG SGC SGC MA3 n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - CBI C12 H22 O11 C([C@@H]1[....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - GLC SSG SGC SGC MA3 n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - CBI C12 H22 O11 C([C@@H]1[....
13 1G0C - CBI C12 H22 O11 C([C@@H]1[....
14 1TVP - CBI C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC OXZ; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC OXZ 1 1
2 OXZ BGC BGC 0.836364 0.979167
3 DOM 0.589286 0.708333
4 9MR 0.533333 0.854167
5 TRE 0.510204 0.666667
6 IFM BGC 0.483871 0.816327
7 BMA IFM 0.483871 0.816327
8 IFM BMA 0.483871 0.816327
9 BMA MAN 0.483333 0.6875
10 LB2 0.482759 0.666667
11 MAN GLC 0.482759 0.666667
12 M3M 0.482759 0.666667
13 NOJ GLC 0.47619 0.764706
14 GLC DMJ 0.47619 0.764706
15 NOY BGC 0.467742 0.716981
16 5QP 0.467742 0.666667
17 RZM 0.466667 0.764706
18 GLA MBG 0.465517 0.64
19 BGC BGC 0.465517 0.666667
20 MAN MAN 0.465517 0.666667
21 LAT GLA 0.465517 0.666667
22 2M4 0.465517 0.666667
23 G3I 0.463768 0.836735
24 G2I 0.463768 0.836735
25 MAN MNM 0.460317 0.716981
26 GLA GLA 0.457627 0.666667
27 CBI 0.457627 0.666667
28 BGC GLC 0.457627 0.666667
29 GLC GAL 0.457627 0.666667
30 LBT 0.457627 0.666667
31 BMA BMA 0.457627 0.666667
32 GLA GAL 0.457627 0.666667
33 MAB 0.457627 0.666667
34 GLC BGC 0.457627 0.666667
35 LAT 0.457627 0.666667
36 BGC BMA 0.457627 0.666667
37 BGC GAL 0.457627 0.666667
38 GAL GLC 0.457627 0.666667
39 MAL 0.457627 0.666667
40 N9S 0.457627 0.666667
41 BMA GAL 0.457627 0.666667
42 B2G 0.457627 0.666667
43 GAL BGC 0.457627 0.666667
44 MAL MAL 0.457627 0.653061
45 CBK 0.457627 0.666667
46 BGC BGC BGC 0.444444 0.666667
47 BGC BGC BGC GLC BGC BGC 0.444444 0.666667
48 BGC BGC BGC BGC BGC 0.444444 0.666667
49 BGC BGC BGC ASO BGC BGC ASO 0.444444 0.666667
50 GLC BGC BGC BGC 0.444444 0.666667
51 GLC BGC BGC BGC BGC BGC BGC 0.444444 0.666667
52 MDM 0.442623 0.64
53 GAL MBG 0.442623 0.64
54 DR5 0.442623 0.64
55 M13 0.442623 0.64
56 MMA MAN 0.442623 0.64
57 ISX 0.4375 0.833333
58 MAN 7D1 0.435484 0.673469
59 FMO 0.430769 0.603774
60 GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.666667
61 GLC BGC BGC 0.428571 0.666667
62 GLC GLC BGC 0.428571 0.666667
63 CEY 0.428571 0.666667
64 GAL FUC 0.428571 0.632653
65 BGC GLC GLC 0.428571 0.666667
66 BMA MAN BMA 0.428571 0.666667
67 MLR 0.428571 0.666667
68 U63 0.428571 0.615385
69 MAN MAN BMA BMA BMA BMA 0.428571 0.666667
70 GLC GLC GLC GLC GLC GLC GLC 0.428571 0.666667
71 GLC GAL GAL 0.428571 0.666667
72 MAN BMA BMA BMA BMA 0.428571 0.666667
73 DXI 0.428571 0.666667
74 GLC BGC BGC BGC BGC BGC 0.428571 0.666667
75 CTT 0.428571 0.666667
76 B4G 0.428571 0.666667
77 CEX 0.428571 0.666667
78 CTR 0.428571 0.666667
79 BMA BMA BMA BMA BMA 0.428571 0.666667
80 BMA BMA BMA 0.428571 0.666667
81 GLC GLC GLC GLC GLC 0.428571 0.666667
82 BGC GLC GLC GLC GLC 0.428571 0.666667
83 MT7 0.428571 0.666667
84 GLC BGC GLC 0.428571 0.666667
85 MTT 0.428571 0.666667
86 BMA BMA MAN 0.428571 0.653061
87 BGC GLC GLC GLC GLC GLC GLC 0.428571 0.666667
88 GAL GAL GAL 0.428571 0.666667
89 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.666667
90 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.666667
91 MAN BMA BMA 0.428571 0.666667
92 BGC BGC BGC BGC BGC BGC 0.428571 0.666667
93 CE6 0.428571 0.666667
94 BMA BMA BMA BMA BMA BMA 0.428571 0.666667
95 GLA GAL GLC 0.428571 0.666667
96 BGC BGC BGC GLC 0.428571 0.666667
97 CT3 0.428571 0.666667
98 GLC BGC BGC BGC BGC 0.428571 0.666667
99 CE8 0.428571 0.666667
100 CE5 0.428571 0.666667
101 BGC GLC GLC GLC 0.428571 0.666667
102 GLC GLC BGC GLC GLC GLC GLC 0.428571 0.666667
103 ABL 0.424242 0.709091
104 CGC 0.424242 0.632653
105 BGC BGC GLC 0.424242 0.666667
106 GLA EGA 0.421875 0.64
107 FRU GAL 0.421875 0.647059
108 BMA FRU 0.421875 0.647059
109 BMA MAN MAN 0.41791 0.666667
110 MAN MAN BMA 0.415385 0.666667
111 MAL EDO 0.415385 0.673469
112 FUC BGC GAL 0.414286 0.653061
113 GAL A2G 0.411765 0.672727
114 A2G GAL 0.411765 0.672727
115 GAL NGA 0.411765 0.672727
116 GLC BDF 0.411765 0.66
117 GLC IFM 0.409091 0.795918
118 MAN IFM 0.409091 0.795918
119 KHO 0.403226 0.64
120 BMA BMA BMA BMA BMA BMA MAN 0.402985 0.653061
121 GLC 7LQ 0.402985 0.632653
122 MVP 0.402985 0.672727
123 MAN BMA BMA BMA BMA BMA 0.402985 0.653061
124 NOK GAL 0.402778 0.666667
125 GAL NOK 0.402778 0.666667
126 GLA GAL FUC 0.4 0.653061
127 GLA MAN ABE 0.4 0.66
128 GLA GLA FUC 0.4 0.653061
129 FUC GLA GLA 0.4 0.653061
130 MAN DGO 0.4 0.653061
131 GLA MMA ABE 0.4 0.634615
132 FUC GAL GLA 0.4 0.653061
133 GAL GAL FUC 0.4 0.653061
Similar Binding Sites (Proteins are less than 50% similar to leader)
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