Receptor
PDB id Resolution Class Description Source Keywords
5IXE 1.75 Å EC: 3.2.1.23 1.75A RESOLUTION STRUCTURE OF 5-FLUOROINDOLE BOUND BETA-GLYC (W33G) FROM SULFOLOBUS SOLFATARICUS SULFOLOBUS SOLFATARICUS GLYCOSIDE HYDROLASE ALLOSTERIC ACTIVATION SWITCHABLE ENZYMCHEMICAL RESCUE HYDROLASE
Ref.: FULL AND PARTIAL AGONISM OF A DESIGNED ENZYME SWITC ACS SYNTH BIOL V. 5 1475 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
14O B:501;
A:501;
Valid;
Valid;
none;
none;
Kd = 2.3 mM
135.138 C8 H6 F N c1cc2...
MPD A:502;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
CL A:503;
B:504;
A:504;
B:503;
B:502;
A:505;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
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 15 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 12 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 11 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: 14O; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 14O 1 1
2 11S 0.461538 0.9
3 5MI 0.461538 0.75
4 H4N 0.45 0.9
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: 18
This union binding pocket(no: 1) in the query (biounit: 2cer.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4EK7 BGC 40.8998
2 3PTQ NFG 41.7178
3 5YIF 8VR 42.5263
4 5YIF 8VR 42.5263
5 5OKG XYT 42.7403
6 5OKG BG6 42.7403
7 1V08 NTZ 42.9448
8 1V08 NTZ 42.9448
9 1V08 NTZ 42.9448
10 3GNP SOG 43.1493
11 2E40 LGC 43.4409
12 2E40 LGC 43.4409
13 2O9R TCB 46.4602
14 3CMJ SRT 46.8817
15 4PBG BGP 47.6496
16 6R4K JSK 48.4375
17 6R4K JSK 48.4375
18 2CET PGI 48.7179
Pocket No.: 2; Query (leader) PDB : 2CER; Ligand: PGI; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 2cer.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4EK7 BGC 40.8998
2 4EK7 BGC 40.8998
3 3PTQ NFG 41.7178
4 3PTQ NFG 41.7178
5 5YIF 8VR 42.5263
6 5YIF 8VR 42.5263
7 5OKG XYT 42.7403
8 5OKG BG6 42.7403
9 5OKG XYT 42.7403
10 5OKG BG6 42.7403
11 3AI0 PNW 42.9158
12 1V08 NTZ 42.9448
13 1V08 NTZ 42.9448
14 1V08 NTZ 42.9448
15 3GNP SOG 43.1493
16 4JIE BMA 43.3538
17 2E40 LGC 43.4409
18 2E40 LGC 43.4409
19 6RJO SA0 43.7628
20 6RJO SA0 43.7628
21 5AYI BGC 44.2013
22 5GNX BGC 45.3961
23 5GNX BGC 45.3961
24 2O9R TCB 46.4602
25 3CMJ SRT 46.8817
26 4PTX BGC 47.1239
27 4PTX BGC 47.1239
28 4PBG BGP 47.6496
29 4PBG BGP 47.6496
30 6R4K JSK 48.4375
31 6R4K JSK 48.4375
32 2CET PGI 48.7179
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