Receptor
PDB id Resolution Class Description Source Keywords
1E5J 1.85 Å EC: 3.2.1.4 ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN THE TETRA CRYSTAL FORM IN COMPLEX WITH METHYL-4II-S-ALPHA-CELLOBIOSYLB ETA-CELLOBIOSIDE BACILLUS AGARADHAERENS HYDROLASE CELLULOSE DEGRADATION GLYCOSHYDROLASE FAMILY 5
Ref.: MIXED-LINKAGE CELLOOLIGOSACCHARIDES: A NEW CLASS OF GLYCOSIDE HYDROLASE INHIBITORS CHEMBIOCHEM V. 2 319 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:401;
A:402;
A:403;
A:404;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC SGC SGC MGL A:500;
Valid;
none;
Ki = 100 uM
712.74 n/a S(C1C...
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 WITH CELLOTRI DERIVED-TETRAHYDROOXAZINE BACILLUS AGARADHAERENS HYDROLASE GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION ENDOGLUCANASE FAMILY 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 40 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL 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 - GLC SSG SGC SGC MA3 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 - CBI C12 H22 O11 C([C@@H]1[....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL 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 - GLC SSG SGC SGC MA3 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 - CBI C12 H22 O11 C([C@@H]1[....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL 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 - GLC SSG SGC SGC MA3 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 - CBI C12 H22 O11 C([C@@H]1[....
13 1G0C - CBI C12 H22 O11 C([C@@H]1[....
14 1TVP - CBI C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC SGC SGC MGL; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC SGC SGC MGL 1 1
2 MGL SGC GLC GLC 0.774648 1
3 BGC BGC SGC MGL 0.774648 1
4 MGL SGC BGC BGC 0.774648 1
5 BGC SGC SGC GTM 0.738462 1
6 BGC SSG SSG SGC MA3 0.738462 1
7 GLC SSG SGC SGC MA3 0.738462 1
8 GTM BGC BGC 0.671233 1
9 BGC SGC BGC SGC BGC SGC BGC SGC 0.653333 0.947368
10 TM6 0.653333 0.947368
11 TM5 0.636364 0.947368
12 GTM BGC BGC GDA 0.592593 0.808511
13 MMA MAN 0.567164 0.921053
14 DR5 0.567164 0.921053
15 MA2 MA3 0.535211 0.9
16 GS1 GLC GS1 0.521127 0.921053
17 SGC SGC BGC 0.521127 0.921053
18 SMD 0.5 1
19 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.494118 0.947368
20 WZ1 0.493151 1
21 SGC BGC SGC GS1 0.488372 0.947368
22 GLC SSG SSG SGC 0.486486 0.894737
23 VAM 0.472973 1
24 BGC BGC SSG PIH 0.472527 0.8
25 GLC SGC 0.464789 0.921053
26 TCB 0.464789 0.921053
27 WZ2 0.440476 1
28 GLC MA1 0.432432 0.894737
29 MBG A2G 0.426829 0.7
30 A2G MBG 0.426829 0.7
31 LAT GLA 0.416667 0.868421
32 GLA EGA 0.402597 0.871795
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback