Receptor
PDB id Resolution Class Description Source Keywords
4AX6 2.3 Å EC: 3.2.1.91 HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4- PHENYLUMBELLIFERYL-BETA-CELLOBIOSIDE TRICHODERMA REESEI HYDROLASE HYDROLASE(O-GLYCOSYL) GLYCOSIDASE GLYCOSIDE HYDGH6 CLPHUFG2 CELLULASE CELLOBIOHYDROLASE GLYCOPROTEIN FLUOROGENIC SUBSTRATE
Ref.: RATIONAL DESIGN, SYNTHESIS, EVALUATION AND ENZYME-S STRUCTURES OF IMPROVED FLUOROGENIC SUBSTRATES FOR F GLYCOSIDE HYDROLASES. FEBS J. V. 280 184 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAN A:505;
B:507;
A:509;
A:506;
A:504;
B:509;
B:506;
B:504;
A:508;
B:508;
A:507;
A:503;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
180.156 C6 H12 O6 C([C@...
NAG A:502;
B:502;
B:501;
A:501;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
BGC UWU BGC C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
596.969 n/a Clc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AX7 1.7 Å EC: 3.2.1.91 HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 4-METHYLUMB BETA-D-CELLOBIOSIDE TRICHODERMA REESEI HYDROLASE HYDROLASE(O-GLYCOSYL) GLYCOSIDASE GLYCOSIDE HYDGH6 MUFG2 CELLULASE GLYCOPROTEIN FLUOROGENIC SUBSTRATE
Ref.: RATIONAL DESIGN, SYNTHESIS, EVALUATION AND ENZYME-S STRUCTURES OF IMPROVED FLUOROGENIC SUBSTRATES FOR F GLYCOSIDE HYDROLASES. FEBS J. V. 280 184 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4AU0 - BGC XZZ BGC n/a n/a
2 1HGY - GLC C6 H12 O6 C([C@@H]1[....
3 1QK2 - MGL SGC GLC GLC n/a n/a
4 4AX7 - BGC 4MU BGC n/a n/a
5 1QK0 - XYP IOB BGC n/a n/a
6 4AX6 - BGC UWU BGC n/a n/a
7 1QJW - MGL SGC GLC GLC n/a n/a
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4AU0 - BGC XZZ BGC n/a n/a
2 1HGY - GLC C6 H12 O6 C([C@@H]1[....
3 1QK2 - MGL SGC GLC GLC n/a n/a
4 4AX7 - BGC 4MU BGC n/a n/a
5 1QK0 - XYP IOB BGC n/a n/a
6 4AX6 - BGC UWU BGC n/a n/a
7 1QJW - MGL SGC GLC GLC n/a n/a
8 1OCB - GTM BGC BGC n/a n/a
9 2BVW - BGC BGC BGC BGC n/a n/a
10 1OCJ - MA3 SGC SSG SSG BGC n/a n/a
11 1OC5 - MGL SGC BGC BGC n/a n/a
12 1GZ1 - MGL SGC BGC BGC n/a n/a
13 1OC7 - MA3 C7 H14 O5 S CO[C@@H]1[....
14 1OCN - IFM BGC n/a n/a
15 4A05 - BGC BGC n/a n/a
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3A9B - BGC BGC n/a n/a
2 3ABX - RCB C24 H35 N O18 c1cc(ccc1[....
3 4AU0 - BGC XZZ BGC n/a n/a
4 1HGY - GLC C6 H12 O6 C([C@@H]1[....
5 1QK2 - MGL SGC GLC GLC n/a n/a
6 4AX7 - BGC 4MU BGC n/a n/a
7 1QK0 - XYP IOB BGC n/a n/a
8 4AX6 - BGC UWU BGC n/a n/a
9 1QJW - MGL SGC GLC GLC n/a n/a
10 3VOI - RCB C24 H35 N O18 c1cc(ccc1[....
11 3VOH - BGC BGC n/a n/a
12 1OCB - GTM BGC BGC n/a n/a
13 2BVW - BGC BGC BGC BGC n/a n/a
14 1OCJ - MA3 SGC SSG SSG BGC n/a n/a
15 1OC5 - MGL SGC BGC BGC n/a n/a
16 1GZ1 - MGL SGC BGC BGC n/a n/a
17 1OC7 - MA3 C7 H14 O5 S CO[C@@H]1[....
18 1OCN - IFM BGC n/a n/a
19 5XCZ - GLC BGC n/a n/a
20 4A05 - BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC UWU BGC; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC UWU BGC 1 1
2 BGC XZZ BGC 0.612245 0.9
3 BGC 4MU BGC 0.535354 0.857143
4 BGC 4MU BGC BGC BGC 0.53 0.857143
5 BGC ZZ1 BGC 0.433962 0.857143
6 ZZ1 GAL 0.41 0.816327
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC UWU BGC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AX7; Ligand: BGC 4MU BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ax7.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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