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-METHYLUMBELLIFERYL-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...
4MU BGC BGC B:600;
D:600;
Valid;
Valid;
none;
none;
submit data
500.453 n/a O=C1O...
4MU BGC BGC BGC BGC A:600;
C:600;
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-METHYLUMBELLIFERYL-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 - XZZ BGC 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 - 4MU BGC BGC n/a n/a
5 1QK0 - IOB XYP BGC n/a n/a
6 4AX6 - UWU BGC 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 - XZZ BGC 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 - 4MU BGC BGC n/a n/a
5 1QK0 - IOB XYP BGC n/a n/a
6 4AX6 - UWU BGC 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 - CTR C18 H32 O16 C([C@@H]1[....
10 1OCJ - BGC SSG SSG SGC MA3 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 - BGC SGC SGC SGC n/a n/a
14 1OCN - IFM BGC n/a n/a
15 4A05 - CTT C24 H42 O21 C([C@@H]1[....
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 - CBI C12 H22 O11 C([C@@H]1[....
2 3ABX - RCB C24 H35 N O18 c1cc(ccc1[....
3 4AU0 - XZZ BGC 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 - 4MU BGC BGC n/a n/a
7 1QK0 - IOB XYP BGC n/a n/a
8 4AX6 - UWU BGC 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 - CBI C12 H22 O11 C([C@@H]1[....
12 1OCB - GTM BGC BGC n/a n/a
13 2BVW - CTR C18 H32 O16 C([C@@H]1[....
14 1OCJ - BGC SSG SSG SGC MA3 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 - BGC SGC SGC SGC n/a n/a
18 1OCN - IFM BGC n/a n/a
19 5XCZ - GLC BGC n/a n/a
20 4A05 - CTT C24 H42 O21 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4MU BGC BGC; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 4MU BGC BGC 1 1
2 4MU BGC BGC BGC BGC 0.985714 1
3 ZZ1 GLA 0.814286 0.953488
4 ZZ1 GAL 0.814286 0.953488
5 4MU MAN MAN 0.792208 1
6 BGC BGC ZZ1 0.792208 1
7 GUM 0.591398 0.767857
8 UMG 0.578947 0.767857
9 RCB 0.541176 0.6
10 NPJ 0.535714 0.6
11 UWU BGC BGC 0.535354 0.857143
12 XZZ BGC BGC 0.484536 0.836735
13 DR5 0.48 0.772727
14 MMA MAN 0.48 0.772727
15 LAT GLA 0.479452 0.767442
16 BGC BGC BGC 0.467532 0.767442
17 BMA BMA BMA BMA BMA BMA 0.467532 0.767442
18 BGC GLC GLC 0.467532 0.767442
19 MAN MAN BMA BMA BMA BMA 0.467532 0.767442
20 GLC BGC BGC BGC BGC 0.467532 0.767442
21 BGC BGC BGC GLC 0.467532 0.767442
22 MLR 0.467532 0.767442
23 MAN BMA BMA BMA BMA BMA 0.467532 0.767442
24 BGC BGC GLC 0.467532 0.767442
25 CTT 0.467532 0.767442
26 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.467532 0.767442
27 CE6 0.467532 0.767442
28 CEY 0.467532 0.767442
29 CT3 0.467532 0.767442
30 GLA GAL BGC 0.467532 0.767442
31 BMA MAN BMA 0.467532 0.767442
32 B4G 0.467532 0.767442
33 GLC BGC BGC 0.467532 0.767442
34 MT7 0.467532 0.767442
35 BGC GLC GLC GLC 0.467532 0.767442
36 BGC BGC BGC BGC BGC 0.467532 0.767442
37 GLA GAL GLC 0.467532 0.767442
38 GLC GLC BGC 0.467532 0.767442
39 BGC BGC BGC BGC BGC BGC 0.467532 0.767442
40 MAN BMA BMA BMA BMA 0.467532 0.767442
41 CTR 0.467532 0.767442
42 BMA BMA BMA 0.467532 0.767442
43 CEX 0.467532 0.767442
44 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.467532 0.767442
45 GLC GLC GLC GLC GLC 0.467532 0.767442
46 DXI 0.467532 0.767442
47 GLC BGC GLC 0.467532 0.767442
48 CE5 0.467532 0.767442
49 BGC GLC GLC GLC GLC GLC GLC 0.467532 0.767442
50 GLC GAL GAL 0.467532 0.767442
51 BGC GLC GLC GLC GLC 0.467532 0.767442
52 GLC BGC BGC BGC 0.467532 0.767442
53 BMA BMA BMA BMA BMA 0.467532 0.767442
54 BGC BGC BGC BGC 0.467532 0.767442
55 CE8 0.467532 0.767442
56 MAN BMA BMA 0.467532 0.767442
57 GLC BGC BGC BGC BGC BGC 0.467532 0.767442
58 MTT 0.467532 0.767442
59 GAL GAL GAL 0.467532 0.767442
60 4MU BDP XYS BDP XYS 0.449541 0.891304
61 GLA EGA 0.443038 0.772727
62 BGC BGC BGC BGC BGC BGC BGC BGC 0.435294 0.767442
63 GLC GAL 0.434211 0.767442
64 BGC GAL 0.434211 0.767442
65 LBT 0.434211 0.767442
66 B2G 0.434211 0.767442
67 MAB 0.434211 0.767442
68 GAL BGC 0.434211 0.767442
69 CBK 0.434211 0.767442
70 LAT 0.434211 0.767442
71 GLA GAL 0.434211 0.767442
72 N9S 0.434211 0.767442
73 MAL 0.434211 0.767442
74 BGC BMA 0.434211 0.767442
75 GLA GLA 0.434211 0.767442
76 BMA GAL 0.434211 0.767442
77 CBI 0.434211 0.767442
78 GLA GAL BGC 5VQ 0.433735 0.73913
79 MAL EDO 0.419753 0.733333
80 GLA GAL GLC NBU 0.418605 0.708333
81 04G GAL 0.417582 0.705882
82 GLC GLC XYS 0.41573 0.790698
83 GLO GLC GLC GLC 0.411111 0.75
84 SOR GLC GLC GLC 0.411111 0.75
85 BMA BMA GLA BMA BMA 0.411111 0.767442
86 MVP 0.409639 0.62963
87 GLA GAL GAL 0.404762 0.767442
88 SOR GLC GLC 0.404494 0.75
89 G2F BGC BGC BGC BGC BGC 0.402299 0.6875
90 DZN 0.402062 0.888889
91 GLC GLC GLC BGC 0.4 0.767442
Ligand no: 2; Ligand: 4MU BGC BGC BGC BGC; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 4MU BGC BGC BGC BGC 1 1
2 4MU BGC BGC 0.985714 1
3 ZZ1 GLA 0.802817 0.953488
4 ZZ1 GAL 0.802817 0.953488
5 4MU MAN MAN 0.782051 1
6 BGC BGC ZZ1 0.782051 1
7 GUM 0.585106 0.767857
8 UMG 0.572917 0.767857
9 RCB 0.552941 0.6
10 UWU BGC BGC 0.53 0.857143
11 NPJ 0.529412 0.6
12 LAT GLA 0.493151 0.767442
13 MAN MAN BMA BMA BMA BMA 0.480519 0.767442
14 GLC BGC BGC BGC BGC 0.480519 0.767442
15 MAN BMA BMA BMA BMA 0.480519 0.767442
16 BGC BGC BGC GLC 0.480519 0.767442
17 MLR 0.480519 0.767442
18 MAN BMA BMA BMA BMA BMA 0.480519 0.767442
19 BGC BGC GLC 0.480519 0.767442
20 BGC BGC BGC 0.480519 0.767442
21 MAN BMA BMA 0.480519 0.767442
22 BGC GLC GLC 0.480519 0.767442
23 BMA BMA BMA BMA BMA BMA 0.480519 0.767442
24 CTT 0.480519 0.767442
25 BGC BGC BGC BGC BGC BGC 0.480519 0.767442
26 BGC GLC GLC GLC 0.480519 0.767442
27 GLA GAL BGC 0.480519 0.767442
28 CT3 0.480519 0.767442
29 GLA GAL GLC 0.480519 0.767442
30 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.480519 0.767442
31 CE6 0.480519 0.767442
32 CEY 0.480519 0.767442
33 B4G 0.480519 0.767442
34 BMA MAN BMA 0.480519 0.767442
35 GLC BGC BGC 0.480519 0.767442
36 MT7 0.480519 0.767442
37 BGC BGC BGC BGC BGC 0.480519 0.767442
38 GLC GLC BGC 0.480519 0.767442
39 GLC BGC BGC BGC 0.480519 0.767442
40 BMA BMA BMA BMA BMA 0.480519 0.767442
41 GLC GAL GAL 0.480519 0.767442
42 BGC GLC GLC GLC GLC GLC GLC 0.480519 0.767442
43 GLC BGC GLC 0.480519 0.767442
44 CE5 0.480519 0.767442
45 MTT 0.480519 0.767442
46 BGC BGC BGC BGC 0.480519 0.767442
47 BGC GLC GLC GLC GLC 0.480519 0.767442
48 CE8 0.480519 0.767442
49 GAL GAL GAL 0.480519 0.767442
50 DXI 0.480519 0.767442
51 GLC GLC GLC GLC GLC 0.480519 0.767442
52 CTR 0.480519 0.767442
53 GLC BGC BGC BGC BGC BGC 0.480519 0.767442
54 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.480519 0.767442
55 CEX 0.480519 0.767442
56 BMA BMA BMA 0.480519 0.767442
57 XZZ BGC BGC 0.479592 0.836735
58 MMA MAN 0.473684 0.772727
59 DR5 0.473684 0.772727
60 BGC BGC BGC BGC BGC BGC BGC BGC 0.447059 0.767442
61 GLA GAL BGC 5VQ 0.445783 0.73913
62 4MU BDP XYS BDP XYS 0.445455 0.891304
63 GLA EGA 0.4375 0.772727
64 GLA GAL GLC NBU 0.430233 0.708333
65 CBK 0.428571 0.767442
66 GLA GAL 0.428571 0.767442
67 CBI 0.428571 0.767442
68 MAL 0.428571 0.767442
69 BGC BMA 0.428571 0.767442
70 N9S 0.428571 0.767442
71 LAT 0.428571 0.767442
72 MAB 0.428571 0.767442
73 BMA GAL 0.428571 0.767442
74 GAL BGC 0.428571 0.767442
75 GLC GAL 0.428571 0.767442
76 LBT 0.428571 0.767442
77 BGC GAL 0.428571 0.767442
78 GLA GLA 0.428571 0.767442
79 B2G 0.428571 0.767442
80 GLC GLC XYS 0.426966 0.790698
81 GLO GLC GLC GLC 0.422222 0.75
82 SOR GLC GLC GLC 0.422222 0.75
83 BMA BMA GLA BMA BMA 0.422222 0.767442
84 MAL EDO 0.414634 0.733333
85 G2F BGC BGC BGC BGC BGC 0.413793 0.6875
86 04G GAL 0.413043 0.705882
87 GLC GLC GLC BGC 0.411111 0.767442
88 BGC BGC BGC FRU 0.409091 0.6875
89 MVP 0.404762 0.62963
90 GLC GLC XYP 0.404494 0.767442
91 G2I 0.404494 0.622642
92 G3I 0.404494 0.622642
93 GLA GAL GAL 0.4 0.767442
94 GAL NGA GLA BGC GAL 0.4 0.660377
95 SOR GLC GLC 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AX7; Ligand: 4MU BGC 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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