Receptor
PDB id Resolution Class Description Source Keywords
8A3H 0.97 Å EC: 3.2.1.4 CELLOBIOSE-DERIVED IMIDAZOLE COMPLEX OF THE ENDOGLUCANASE CE BACILLUS AGARADHAERENS AT 0.97 A RESOLUTION BACILLUS AGARADHAERENS CELLULOSE DEGRADATION GLYCOSIDE HYDROLASE FAMILY 5 ENDOGLUTRANSITION STATE ANALOGUE LATERAL PROTONATION HYDROLASE
Ref.: LATERAL PROTONATION OF A GLYCOSIDASE INHIBITOR. STR THE BACILLUS AGARADHAERENS CEL5A IN COMPLEX WITH A CELLOBIOSE-DERIVED IMIDAZOLE AT 0.97 A RESOLUTION J.AM.CHEM.SOC. V. 121 2621 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:608;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
GOL A:600;
A:601;
A:602;
A:603;
A:604;
A:605;
A:606;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IDC A:500;
 Valid;
 none;
 Ki = 88 uM
362.332 C14 H22 N2 O9 c1cn2...
SO4 A:607;
 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: IDC; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 MVL BMA 1 1
2 IDC 1 1
3 MVL 0.460317 0.872727
4 RZM 0.426471 0.689655
5 NOJ GLC 0.416667 0.639344
6 GLC DMJ 0.416667 0.639344
7 ABL 0.410959 0.672131
8 BGC GLA GAL 0.402985 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: IDC; Similar ligands found: 41
No: Ligand Similarity coefficient
1 BMA MVL 0.9413
2 BGC BGC 0.9405
3 GLC BGC 0.9364
4 GLC GLC 0.9300
5 SGC BGC 0.9299
6 SHG BGC 0.9290
7 GCS GCS 0.9274
8 BGC GAL 0.9233
9 MGL SGC 0.9229
10 MGL GAL 0.9155
11 BMA BGC 0.9138
12 GLC GAL 0.9114
13 BGC Z9D 0.9081
14 EQV 0.9036
15 PA1 GCS 0.8976
16 BMA GAL 0.8974
17 NOY BGC 0.8972
18 ZT2 0.8969
19 9MR 0.8939
20 NOJ BGC 0.8930
21 BMA BMA 0.8921
22 IFM BGC 0.8918
23 XYP XIM 0.8813
24 BGC OXZ 0.8811
25 MYG 0.8811
26 NAG BDP 0.8801
27 ISX 0.8777
28 LOX XYP 0.8758
29 FL9 0.8752
30 BEM BEM 0.8713
31 LAM 0.8702
32 GS1 GS1 0.8685
33 XYP XYP 0.8682
34 BGC XGP 0.8667
35 FXE 0.8650
36 IFM BMA 0.8632
37 SCG 0.8608
38 MXA 0.8592
39 NAG GC4 0.8592
40 IMV 0.8556
41 C5Q 0.8536
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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