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: 51
This union binding pocket(no: 1) in the query (biounit: 2cer.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2NSX IFM 0.01016 0.42269 1.43149
2 5L77 GUX 0.01063 0.40753 1.63599
3 2OYL IDC 0.00128 0.43101 1.6632
4 4U5I BXP 0.0007371 0.50348 1.73697
5 5NGL NOJ BGC 0.003321 0.45631 1.84049
6 2VRQ XYP XYP AHR 0.012 0.41176 2.04499
7 5DG2 GAL GLC 0.00456 0.44852 2.24949
8 2X1L ADN 0.01482 0.42262 2.24949
9 1OGX EQU 0.01975 0.40484 2.29008
10 4CD6 IFM BMA 0.01787 0.42272 2.5
11 4YZT BGC BGC BGC BGC 0.0002652 0.50672 2.86299
12 3AXX CBI 0.004858 0.40721 3.05677
13 4YHG CT3 0.0003482 0.48947 3.08483
14 5H4R CTT 0.0001544 0.51857 3.78788
15 1A78 TDG 0.01589 0.42525 5.22388
16 4J25 OGA 0.02653 0.40942 5.24017
17 2X05 X05 0.02814 0.40071 5.52147
18 2QLX RM4 0.04171 0.40482 5.55556
19 4LYQ MAN BMA BMA 0.01087 0.42529 6.01336
20 5L9V OGA 0.009559 0.42813 6.74603
21 5L9B AKG 0.02301 0.41266 6.74603
22 3HQR OGA 0.02159 0.40645 6.91057
23 3ZQ9 NOY BGC 0.001296 0.44495 6.95297
24 1M2Z BOG 0.02216 0.4009 7.00389
25 5V4R MGT 0.02069 0.42621 7.40741
26 3II1 BGC 0.00000933 0.63869 7.77096
27 4ZWP M44 0.04165 0.40296 7.95455
28 1JZN BGC GAL 0.01577 0.42525 8.14815
29 3P7G MAN 0.04519 0.41226 10.274
30 4WVW SLT 0.0179 0.42313 12.5
31 1X8D RNS 0.03684 0.40584 12.5
32 4IPN 1FT 0.00001399 0.5637 38.193
33 1W9D SEH 0.000000008355 0.65857 38.3234
34 4EK7 BGC 0.00000000164 0.72494 40.8998
35 3PTQ NFG 0.0000000001358 0.56662 41.7178
36 2E9L BGC 0.0000007238 0.55109 42.8571
37 2E9L OLA 0.000002688 0.52899 42.8571
38 2E9L PLM 0.000003238 0.52427 42.8571
39 3AI0 PNW 0.0000000000741 0.81064 42.9158
40 1V08 NTZ 0.0000000003158 0.5665 42.9448
41 3GNP SOG 0.00000000005712 0.81608 43.1493
42 4JIE BMA 0.0000000003008 0.86038 43.3538
43 2E40 LGC 0.0000000001203 0.48799 43.4409
44 5AYI BGC 0.00000000005277 0.51041 44.2013
45 5GNX BGC 0.00000000001903 0.50198 45.3961
46 2O9R TCB 0.0000000002823 0.56162 46.4602
47 3F5K CE5 0.00000006552 0.56401 46.5696
48 3CMJ SRT 0.00000000004453 0.4556 46.8817
49 4PTX BGC 0.00000000002523 0.83317 47.1239
50 4PBG BGP 0.00000000554 0.47888 47.6496
51 2CET PGI 0.0000000003462 0.62217 48.7179
Pocket No.: 2; Query (leader) PDB : 2CER; Ligand: PGI; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 2cer.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FFG 0U8 0.04125 0.40761 3.06748
2 1W6O LAT 0.01055 0.41717 3.73134
3 4FLP JQ1 0.02698 0.41039 4.20168
4 5H9O GLC 0.04312 0.40329 6.81818
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