Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAN A:505;
A:509;
C:508;
D:506;
B:506;
B:504;
D:505;
D:508;
A:508;
B:508;
C:504;
D:503;
B:507;
A:506;
A:504;
B:509;
C:507;
C:509;
D:509;
B:503;
D:504;
D:507;
C:505;
B:505;
A:507;
C:506;
A:503;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
180.156 C6 H12 O6 C([C@...
NAG D:502;
A:502;
B:502;
C:502;
B:501;
A:501;
C:501;
D:501;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
BGC 4MU BGC F:1;
H:1;
 Valid;
Valid;
 none;
none;
 submit data
500.453 n/a O=C1O...
BGC 4MU BGC BGC BGC G:1;
E:1;
 Valid;
Valid;
 none;
none;
 submit data
824.735 n/a O=C1O...
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 4MU BGC; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC 4MU BGC 1 1
2 BGC 4MU BGC BGC BGC 0.985714 1
3 ZZ1 GAL 0.814286 0.953488
4 BGC ZZ1 BGC 0.792208 1
5 GUM 0.591398 0.767857
6 UMG 0.578947 0.767857
7 RCB 0.541176 0.6
8 NPJ 0.535714 0.6
9 BGC UWU BGC 0.535354 0.857143
10 BGC XZZ BGC 0.484536 0.836735
11 MGL GAL 0.48 0.772727
12 BGC GLA GAL 0.479452 0.767442
13 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.467532 0.767442
14 MAN BMA BMA BMA BMA BMA BMA 0.467532 0.767442
15 GLC GLC GLC GLC BGC GLC GLC 0.467532 0.767442
16 GLC GLC G6D ADH GLC GLC 0.454545 0.711538
17 BDP 4MU XYS BDP XYS 0.449541 0.891304
18 BGC XGP 0.444444 0.666667
19 BGC BGC BGC BGC BGC BGC BGC BGC 0.435294 0.767442
20 MAN BMA BMA 0.433735 0.733333
21 BGC 5VQ GAL GLA 0.433735 0.73913
22 G2F SHG BGC BGC 0.433735 0.702128
23 GLC EDO GLC 0.419753 0.733333
24 GLC NBU GAL GLA 0.418605 0.708333
25 04G GAL 0.417582 0.705882
26 XYS GLC GLC 0.41573 0.790698
27 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.411111 0.767442
28 BMA BMA BMA BMA GLA 0.411111 0.767442
29 GPM GLC 0.404762 0.653846
30 BGC GAL GLA 0.404762 0.767442
31 SOR GLC GLC 0.404494 0.75
32 G2F BGC BGC BGC BGC BGC 0.402299 0.6875
33 DZN 0.402062 0.888889
34 BGC GLC GLC GLC 0.4 0.767442
35 GLC GLC GLC GLC GLC 0.4 0.767442
36 BGC GAL NGA GAL 0.4 0.660377
Ligand no: 2; Ligand: BGC 4MU BGC BGC BGC; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC 4MU BGC BGC BGC 1 1
2 BGC 4MU BGC 0.985714 1
3 ZZ1 GAL 0.802817 0.953488
4 BGC ZZ1 BGC 0.782051 1
5 GUM 0.585106 0.767857
6 UMG 0.572917 0.767857
7 RCB 0.552941 0.6
8 BGC UWU BGC 0.53 0.857143
9 NPJ 0.529412 0.6
10 BGC GLA GAL 0.493151 0.767442
11 MAN BMA BMA BMA BMA BMA BMA 0.480519 0.767442
12 GLC GLC GLC GLC BGC GLC GLC 0.480519 0.767442
13 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.480519 0.767442
14 BGC XZZ BGC 0.479592 0.836735
15 MGL GAL 0.473684 0.772727
16 GLC GLC G6D ADH GLC GLC 0.465909 0.711538
17 BGC BGC BGC BGC BGC BGC BGC BGC 0.447059 0.767442
18 G2F SHG BGC BGC 0.445783 0.702128
19 MAN BMA BMA 0.445783 0.733333
20 BGC 5VQ GAL GLA 0.445783 0.73913
21 BDP 4MU XYS BDP XYS 0.445455 0.891304
22 BGC XGP 0.439024 0.666667
23 GLC NBU GAL GLA 0.430233 0.708333
24 XYS GLC GLC 0.426966 0.790698
25 BMA BMA BMA BMA GLA 0.422222 0.767442
26 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.422222 0.767442
27 GLC EDO GLC 0.414634 0.733333
28 G2F BGC BGC BGC BGC BGC 0.413793 0.6875
29 04G GAL 0.413043 0.705882
30 GLC GLC GLC GLC GLC 0.411111 0.767442
31 BGC GLC GLC GLC 0.411111 0.767442
32 BGC GAL NGA GAL 0.410526 0.660377
33 FRU BGC BGC BGC 0.409091 0.6875
34 G3I 0.404494 0.622642
35 G2I 0.404494 0.622642
36 BGC GAL GLA NGA GAL 0.4 0.660377
37 GPM GLC 0.4 0.653846
38 SOR GLC GLC 0.4 0.75
39 BGC GAL GLA 0.4 0.767442
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC 4MU BGC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BGC 4MU BGC BGC 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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