Receptor
PDB id Resolution Class Description Source Keywords
1W3K 1.2 Å EC: 3.2.1.4 ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN COMPLEX W CELLOBIO DERIVED-TETRAHYDROOXAZINE BACILLUS AGARADHAERENS GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION ENDOGLUCANASE FTETRAHYDROOXAZINE 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 W CELLOTRI DERIVED-TETRAHYDROOXAZINE BACILLUS AGARADHAERENS HYDROLASE GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION ENDOGFAMILY 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 46 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC 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 - MA3 SGC SGC SSG GLC 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 - BGC BGC n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC 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 - MA3 SGC SGC SSG GLC 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 - BGC BGC n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC 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 - MA3 SGC SGC SSG GLC 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 - BGC BGC n/a n/a
13 1G0C - BGC BGC n/a n/a
14 1TVP - BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC OXZ; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC OXZ 1 1
2 BGC OXZ BGC 0.836364 0.979167
3 RR7 GLC 0.589286 0.708333
4 9MR 0.533333 0.854167
5 BQZ 0.509434 0.638298
6 GAL GLA 0.482759 0.666667
7 5QP 0.467742 0.666667
8 RZM 0.466667 0.764706
9 BGC GLA GAL 0.465517 0.666667
10 MBG GLA 0.465517 0.64
11 G2I 0.463768 0.836735
12 G3I 0.463768 0.836735
13 IFM BGC 0.460317 0.82
14 NOJ GLC 0.453125 0.769231
15 MAN MNM 0.453125 0.709091
16 GLC DMJ 0.453125 0.769231
17 BGC BGC BGC 0.444444 0.666667
18 BGC BGC BGC BGC BGC 0.444444 0.666667
19 GLC BGC BGC BGC 0.444444 0.666667
20 BGC BGC BGC BGC BGC BGC 0.444444 0.666667
21 BGC BGC BGC BGC BGC BGC BGC 0.444444 0.666667
22 MBG GAL 0.442623 0.64
23 MGL GAL 0.442623 0.64
24 GDQ GLC 0.439394 0.709091
25 ISX 0.4375 0.833333
26 7D1 MAN 0.435484 0.673469
27 MAN BMA BMA 0.432836 0.673469
28 NOY BGC 0.430769 0.709091
29 FUC GAL 0.428571 0.632653
30 MAN BMA BMA BMA BMA BMA BMA 0.428571 0.666667
31 GLC GLC GLC GLC BGC GLC GLC 0.428571 0.666667
32 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.666667
33 MAN MAN 0.42623 0.666667
34 CJX 0.424242 0.722222
35 GCU BGC 0.424242 0.62
36 ABL 0.424242 0.709091
37 FRU BMA 0.421875 0.647059
38 MAN IPD MAN 0.421875 0.618182
39 MAN G63 0.41791 0.727273
40 GLC EDO GLC 0.415385 0.673469
41 GLC BGC FUC GAL 0.414286 0.653061
42 MAN MAN BMA 0.414286 0.673469
43 BGC FUC GAL 0.414286 0.653061
44 A2G GAL 0.411765 0.672727
45 BDF GLC 0.411765 0.66
46 BMA MAN MAN 0.405797 0.666667
47 BGC XGP 0.402985 0.618182
48 GLC 7LQ 0.402985 0.632653
49 MMA GLA ABE 0.4 0.634615
50 GAL FUC GAL 0.4 0.653061
51 MAN GLA ABE 0.4 0.66
52 DGO MAN 0.4 0.653061
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC OXZ; Similar ligands found: 116
No: Ligand Similarity coefficient
1 BGC BGC 0.9642
2 IFM BMA 0.9608
3 BMA IFM 0.9608
4 PA1 GCS 0.9590
5 GCS GCS 0.9578
6 SHG BGC 0.9577
7 GLC BGC 0.9520
8 BMA BGC 0.9421
9 GLC GAL 0.9401
10 GLC GLC 0.9373
11 BGC GAL 0.9348
12 SA0 0.9332
13 BGC Z9D 0.9245
14 BMA BMA 0.9204
15 MAN BMA 0.9186
16 BMA GAL 0.9149
17 SGC BGC 0.9118
18 BEM BEM 0.9078
19 MHD GAL 0.9054
20 MGL SGC 0.9037
21 636 0.9037
22 683 0.9033
23 64I 0.8998
24 FRU GAL 0.8987
25 145 0.8986
26 GMP 0.8967
27 6GR 0.8966
28 JMS 0.8965
29 6EN 0.8962
30 IXM 0.8956
31 FHI 0.8947
32 43S 0.8933
33 ID8 0.8918
34 TLF 0.8910
35 6J3 0.8908
36 DK4 0.8898
37 9CE 0.8894
38 XYP XYP 0.8892
39 GPK 0.8882
40 1FL 0.8880
41 4GU 0.8874
42 BNY 0.8872
43 38B 0.8868
44 XIF XYP 0.8867
45 DKZ 0.8855
46 XIL 0.8852
47 XYP XIF 0.8850
48 U19 0.8850
49 A4G 0.8846
50 Z15 0.8845
51 5E4 0.8845
52 XDL XYP 0.8844
53 NAB 0.8844
54 EAJ 0.8842
55 3WJ 0.8840
56 Z57 0.8838
57 DKX 0.8836
58 GPQ 0.8835
59 MAV BEM 0.8833
60 CJB 0.8833
61 17C 0.8825
62 SGC GLC 0.8820
63 38E 0.8820
64 CJZ 0.8816
65 BRY 0.8814
66 BGC GLC 0.8811
67 IDC 0.8811
68 2FA 0.8809
69 XYP AHR 0.8803
70 GPU 0.8799
71 OFL 0.8796
72 BEM LGU 0.8775
73 43U 0.8775
74 TI7 0.8769
75 XDN XYP 0.8768
76 XYP XDN 0.8768
77 272 0.8766
78 Z16 0.8764
79 GL6 0.8761
80 GLA GLA 0.8757
81 ADN 0.8755
82 WVV 0.8746
83 GAL FUC 0.8741
84 GAL NGT 0.8740
85 GLO BGC 0.8736
86 GAT 0.8734
87 AD3 0.8725
88 GN6 0.8713
89 XYS XYS 0.8710
90 XYS XYP 0.8707
91 IMB 0.8706
92 BXZ 0.8703
93 IMQ 0.8702
94 AUV 0.8685
95 P2L 0.8676
96 K3Q 7CV 0.8675
97 GLA BEZ 0.8673
98 NGT GAL 0.8672
99 3GX 0.8667
100 SGV 0.8664
101 NAG GCD 0.8656
102 TO1 0.8644
103 P2C 0.8639
104 AOD 0.8633
105 5I5 0.8625
106 LM7 0.8620
107 SGW 0.8615
108 7CI 0.8606
109 MQS 0.8603
110 HO4 0.8602
111 TGW 0.8590
112 BBY 0.8586
113 GAA 0.8582
114 MVL BMA 0.8556
115 DBS 0.8530
116 LG7 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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