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Receptor
PDB id Resolution Class Description Source Keywords
2CER 2.29 Å EC: 3.2.1.23 BETA-GLYCOSIDASE FROM SULFOLOBUS SOLFATARICUS IN COMPLEX WITH PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE SULFOLOBUS SOLFATARICUS GLYCOSIDE HYDROLASE INHIBITOR TRANSITION STATE MIMIC FAMILY 1 GLUCOIMIDAZOLE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1491;
A:1492;
B:1491;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
PGI A:1490;
B:1490;
Valid;
Valid;
none;
none;
Ki = 0.6 nM
305.349 C16 H21 N2 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CER 2.29 Å EC: 3.2.1.23 BETA-GLYCOSIDASE FROM SULFOLOBUS SOLFATARICUS IN COMPLEX WITH PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE SULFOLOBUS SOLFATARICUS GLYCOSIDE HYDROLASE INHIBITOR TRANSITION STATE MIMIC FAMILY 1 GLUCOIMIDAZOLE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2CER Ki = 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2CER Ki = 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2CER Ki = 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGI; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PGI 1 1
2 VGB 0.555556 0.857143
3 NHV 0.552239 0.898305
4 GSZ 0.547945 0.857143
5 GI4 0.507937 0.87931
6 GI2 0.470588 0.809524
7 GI3 0.421875 0.877193
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CER; Ligand: PGI; Similar sites found with APoc: 100
This union binding pocket(no: 1) in the query (biounit: 2cer.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6D50 GCB 1.43149
2 2NSX IFM 1.43149
3 2WHP HI6 1.43149
4 5L77 GUX 1.63599
5 1NOW IFG 1.63599
6 2OYL IDC 1.6632
7 4U5I BXP 1.73697
8 2VOT NHV 1.84049
9 5NGL NOJ BGC 1.84049
10 1KNY KAN 1.97628
11 3WV6 GAL BGC 2.02703
12 2VRQ XYP XYP AHR 2.04499
13 3AYS CT3 2.12766
14 5DG2 GAL GLC 2.24949
15 2E0P CTT 2.24949
16 4HPP GLU 2.25734
17 1UZ4 IFL 2.27273
18 1ELI PYC 2.31362
19 4WOE ADP 2.45399
20 4CD6 IFM BMA 2.5
21 5H9Q TD2 2.58065
22 4YZT BGC BGC BGC BGC 2.86299
23 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 2.86299
24 3AXX CBI 3.05677
25 2ADD SUC 3.06748
26 4YHG CT3 3.08483
27 3RJY GLC 3.125
28 4Y24 TD2 3.24675
29 4WTR BGC BGC 3.3557
30 5BXA MAN 3.36538
31 4UFH GIF 3.47648
32 1GZW GAL BGC 3.73134
33 5H4R CTT 3.78788
34 4M82 NGB 4.01003
35 5WHU SIA 4.02685
36 5WHU SIA GAL GLC 4.02685
37 6D6W GCU 4.29448
38 2D6M LBT 4.40252
39 1JG9 GLC 4.70348
40 5A6M XYP XYP XYS 5.11247
41 5A6M XYP XYP 5.11247
42 1A78 TDG 5.22388
43 4J25 OGA 5.24017
44 1PX8 XYP 5.31697
45 2Y24 XYP XYP GCV XYP 5.31697
46 2X05 X05 5.52147
47 2QLX RM4 5.55556
48 5I79 CTT 5.59211
49 4MPO AMP 5.88235
50 4LYQ MAN BMA BMA 6.01336
51 2FV1 GAD NDG 6.1008
52 3TL1 JRO 6.28931
53 5L9V OGA 6.74603
54 5L9B AKG 6.74603
55 3HQR OGA 6.91057
56 3ZQ9 NOY BGC 6.95297
57 1CEN BGC BGC 6.99708
58 3B00 16A 7.35294
59 3LPF Z77 7.56646
60 6FOF LAT 7.65306
61 3II1 BGC 7.77096
62 4ZWP M44 7.95455
63 1JZN BGC GAL 8.14815
64 2GWD GLU 8.38446
65 5NBP BGC BGC BGC 8.45588
66 2JEQ GAL BGC BGC BGC XYS BGC XYS 8.86076
67 1ECE BGC BGC BGC BGC 8.93855
68 3ZMR GLO BGC BGC XYS BGC XYS XYS 9.89474
69 3P7G MAN 10.274
70 4X1B MLI 10.4294
71 6GL0 GLC BGC BGC 10.8761
72 2Z93 END 11.0092
73 4WVW SLT 12.5
74 1X8D RNS 12.5
75 3NV3 GAL NAG MAN 15.2174
76 1ULE GLA GAL NAG 16
77 4IPN 1FT 38.193
78 2WXD E18 38.3234
79 4EK7 BGC 40.8998
80 3PTQ NFG 41.7178
81 3AIQ HBO 41.9223
82 5YIF 8VR 42.5263
83 5OKG XYT 42.7403
84 5OKG BG6 42.7403
85 2E9L BGC 42.8571
86 2E9L OLA 42.8571
87 2E9L PLM 42.8571
88 3AI0 PNW 42.9158
89 1V08 NTZ 42.9448
90 3GNP SOG 43.1493
91 4JIE BMA 43.3538
92 2E40 LGC 43.4409
93 5AYI BGC 44.2013
94 5GNX BGC 45.3961
95 2O9R TCB 46.4602
96 3F5K CE5 46.5696
97 3CMJ SRT 46.8817
98 4PTX BGC 47.1239
99 4PBG BGP 47.6496
100 2CET PGI 48.7179
Pocket No.: 2; Query (leader) PDB : 2CER; Ligand: PGI; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 2cer.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1QW9 KHP 1.63599
2 4BPZ GLC BGC BGC 3.125
3 2OVW CBI 3.64964
4 3I8T LBT 3.65854
5 4RF7 ARG 3.68098
6 4NDN PPK 3.71517
7 1W6O LAT 3.73134
8 3OYW TDG 3.73134
9 4FLP JQ1 4.20168
10 3VV1 GAL FUC 5
11 5MOB A8S 5.60345
12 5H9O GLC 6.81818
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