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...
MGL SGC SGC GLC B:1;
 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 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: MGL SGC SGC GLC; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 MGL SGC SGC GLC 1 1
2 MGL SGC BGC BGC 0.774648 1
3 GTM SGC SGC BGC 0.738462 1
4 MA3 SGC SSG SSG BGC 0.738462 1
5 GTM BGC BGC 0.671233 1
6 SGC BGC SGC BGC SGC BGC SGC BGC 0.653333 0.947368
7 GTM BGC BGC GDA 0.592593 0.808511
8 MGL GAL 0.567164 0.921053
9 MA3 MA2 0.535211 0.9
10 SGC SGC BGC 0.521127 0.921053
11 U2A BGC 0.5 1
12 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.494118 0.947368
13 Z4R MAN 0.493151 1
14 GS1 SGC BGC SGC 0.488372 0.947368
15 SSG SGC SSG GLC 0.486486 0.894737
16 MGL SGC 0.472973 1
17 V3P BGC BGC 0.472527 0.8
18 SGC BGC 0.464789 0.921053
19 MA1 GLC 0.432432 0.894737
20 MBG A2G 0.426829 0.7
21 BGC GLA GAL 0.416667 0.868421
Similar Ligands (3D)
Ligand no: 1; Ligand: MGL SGC SGC GLC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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