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 O(C1C...
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 40 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 38 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 29 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: 125
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 BQZ 0.509434 0.638298
7 BGC BGC 0.483333 0.6875
8 BMA BMA 0.483333 0.6875
9 LB2 0.482759 0.666667
10 MAN GLC 0.482759 0.666667
11 NGR 0.482759 0.666667
12 M3M 0.482759 0.666667
13 5QP 0.467742 0.666667
14 RZM 0.466667 0.764706
15 LAT GLA 0.465517 0.666667
16 GLA MBG 0.465517 0.64
17 2M4 0.465517 0.666667
18 G2I 0.463768 0.836735
19 G3I 0.463768 0.836735
20 IFM BGC 0.460317 0.82
21 BMA IFM 0.460317 0.82
22 IFM BMA 0.460317 0.82
23 GAL BGC 0.457627 0.666667
24 CBI 0.457627 0.666667
25 GLA GLA 0.457627 0.666667
26 BGC BMA 0.457627 0.666667
27 B2G 0.457627 0.666667
28 CBK 0.457627 0.666667
29 LAT 0.457627 0.666667
30 BMA GAL 0.457627 0.666667
31 LBT 0.457627 0.666667
32 MAL 0.457627 0.666667
33 BGC GAL 0.457627 0.666667
34 GLA GAL 0.457627 0.666667
35 MAB 0.457627 0.666667
36 GLC GAL 0.457627 0.666667
37 N9S 0.457627 0.666667
38 MAN MNM 0.453125 0.709091
39 NOJ GLC 0.453125 0.769231
40 GLC DMJ 0.453125 0.769231
41 BGC BGC BGC GLC BGC BGC 0.444444 0.666667
42 GLC BGC BGC BGC BGC BGC BGC 0.444444 0.666667
43 M13 0.442623 0.64
44 MDM 0.442623 0.64
45 DR5 0.442623 0.64
46 GAL MBG 0.442623 0.64
47 MMA MAN 0.442623 0.64
48 GDQ GLC 0.439394 0.709091
49 ISX 0.4375 0.833333
50 MAN 7D1 0.435484 0.673469
51 NOY BGC 0.430769 0.709091
52 FMO 0.430769 0.603774
53 BMA BMA BMA 0.428571 0.666667
54 BGC BGC BGC BGC BGC 0.428571 0.666667
55 MAN MAN BMA BMA BMA BMA 0.428571 0.666667
56 CTT 0.428571 0.666667
57 CTR 0.428571 0.666667
58 BGC GLC GLC 0.428571 0.666667
59 GLA GAL BGC 0.428571 0.666667
60 GLC GLC BGC 0.428571 0.666667
61 MTT 0.428571 0.666667
62 BGC BGC BGC BGC BGC BGC 0.428571 0.666667
63 BGC GLC GLC GLC 0.428571 0.666667
64 GLA GAL GLC 0.428571 0.666667
65 CT3 0.428571 0.666667
66 GLC BGC BGC 0.428571 0.666667
67 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.666667
68 BGC BGC BGC BGC 0.428571 0.666667
69 CE6 0.428571 0.666667
70 CEY 0.428571 0.666667
71 BMA MAN BMA 0.428571 0.666667
72 B4G 0.428571 0.666667
73 MT7 0.428571 0.666667
74 MAN BMA BMA BMA BMA BMA 0.428571 0.666667
75 CE8 0.428571 0.666667
76 MAN BMA BMA BMA BMA 0.428571 0.666667
77 GLC BGC BGC BGC 0.428571 0.666667
78 BMA BMA BMA BMA BMA 0.428571 0.666667
79 GLC BGC BGC BGC BGC BGC 0.428571 0.666667
80 GLC GAL GAL 0.428571 0.666667
81 GAL FUC 0.428571 0.632653
82 CEX 0.428571 0.666667
83 GLC GLC GLC GLC GLC 0.428571 0.666667
84 DXI 0.428571 0.666667
85 GLC BGC GLC 0.428571 0.666667
86 CE5 0.428571 0.666667
87 BGC GLC GLC GLC GLC 0.428571 0.666667
88 GAL GAL GAL 0.428571 0.666667
89 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.666667
90 BGC BGC BGC GLC 0.428571 0.666667
91 BGC BGC BGC 0.428571 0.666667
92 GLC BGC BGC BGC BGC 0.428571 0.666667
93 BMA BMA BMA BMA BMA BMA 0.428571 0.666667
94 BGC BGC GLC 0.428571 0.666667
95 BGC GLC GLC GLC GLC GLC GLC 0.428571 0.666667
96 MLR 0.428571 0.666667
97 MAN BMA BMA 0.428571 0.666667
98 U63 0.428571 0.615385
99 CGC 0.424242 0.632653
100 ABL 0.424242 0.709091
101 FRU GAL 0.421875 0.647059
102 BMA FRU 0.421875 0.647059
103 GLA EGA 0.421875 0.64
104 MAN G63 0.41791 0.727273
105 MAL EDO 0.415385 0.673469
106 BMA BMA MAN 0.415385 0.666667
107 MAN MAN BMA 0.415385 0.666667
108 FUC BGC GAL 0.414286 0.653061
109 GAL A2G 0.411765 0.672727
110 GLC BDF 0.411765 0.66
111 GAL NGA 0.411765 0.672727
112 A2G GAL 0.411765 0.672727
113 BMA MAN MAN MAN 0.411765 0.666667
114 MAN BMA MAN 0.405797 0.666667
115 KHO 0.403226 0.64
116 MVP 0.402985 0.672727
117 GLC 7LQ 0.402985 0.632653
118 FUC GLA GLA 0.4 0.653061
119 GLA GLA FUC 0.4 0.653061
120 GLA MMA ABE 0.4 0.634615
121 GAL GAL FUC 0.4 0.653061
122 GLA GAL FUC 0.4 0.653061
123 FUC GAL GLA 0.4 0.653061
124 GLA MAN ABE 0.4 0.66
125 MAN DGO 0.4 0.653061
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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