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 O1C(=...
4MU BGC BGC BGC BGC A:600;
C:600;
Valid;
Valid;
none;
none;
submit data
824.735 n/a O1C(=...
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: 97
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 BGC BGC ZZ1 0.792208 1
6 4MU MAN MAN 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 MMA MAN 0.48 0.772727
14 DR5 0.48 0.772727
15 LAT GLA 0.479452 0.767442
16 GLA GAL GLC 0.467532 0.767442
17 MLR 0.467532 0.767442
18 MAN MAN BMA BMA BMA BMA 0.467532 0.767442
19 CE5 0.467532 0.767442
20 CE8 0.467532 0.767442
21 BGC GLC GLC GLC GLC 0.467532 0.767442
22 MAN BMA BMA 0.467532 0.767442
23 BGC GLC GLC 0.467532 0.767442
24 GLC GAL GAL 0.467532 0.767442
25 BGC GLC GLC GLC 0.467532 0.767442
26 GLC GLC GLC GLC GLC 0.467532 0.767442
27 GLC BGC BGC BGC BGC BGC 0.467532 0.767442
28 DXI 0.467532 0.767442
29 CTT 0.467532 0.767442
30 CTR 0.467532 0.767442
31 CE6 0.467532 0.767442
32 MAN BMA BMA BMA BMA 0.467532 0.767442
33 BGC BGC BGC GLC 0.467532 0.767442
34 BGC BGC BGC BGC BGC BGC 0.467532 0.767442
35 BMA BMA BMA 0.467532 0.767442
36 CEY 0.467532 0.767442
37 BMA MAN BMA 0.467532 0.767442
38 BMA BMA BMA BMA BMA 0.467532 0.767442
39 CEX 0.467532 0.767442
40 BGC GLC GLC GLC GLC GLC GLC 0.467532 0.767442
41 B4G 0.467532 0.767442
42 GLC BGC BGC BGC BGC 0.467532 0.767442
43 GLC GLC GLC GLC GLC GLC GLC 0.467532 0.767442
44 GLC GLC GLC GLC GLC GLC GLC GLC 0.467532 0.767442
45 CT3 0.467532 0.767442
46 GLC GLC BGC GLC GLC GLC GLC 0.467532 0.767442
47 GLC BGC BGC 0.467532 0.767442
48 MTT 0.467532 0.767442
49 GLC BGC GLC 0.467532 0.767442
50 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.467532 0.767442
51 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.467532 0.767442
52 MT7 0.467532 0.767442
53 GLC GLC BGC 0.467532 0.767442
54 BMA BMA BMA BMA BMA BMA 0.467532 0.767442
55 GAL GAL GAL 0.467532 0.767442
56 4MU BDP XYS BDP XYS 0.449541 0.891304
57 MAN BMA BMA BMA BMA BMA 0.444444 0.75
58 BMA BMA BMA BMA BMA BMA MAN 0.444444 0.75
59 GLA EGA 0.443038 0.772727
60 BGC BGC BGC BGC 0.435294 0.767442
61 BGC BGC BGC BGC BGC BGC BGC BGC 0.435294 0.767442
62 MAL 0.434211 0.767442
63 BGC GLC 0.434211 0.767442
64 BGC BMA 0.434211 0.767442
65 N9S 0.434211 0.767442
66 LAT 0.434211 0.767442
67 LBT 0.434211 0.767442
68 CBK 0.434211 0.767442
69 BGC GAL 0.434211 0.767442
70 CBI 0.434211 0.767442
71 BMA BMA 0.434211 0.767442
72 GLA GAL 0.434211 0.767442
73 MAB 0.434211 0.767442
74 GAL GLC 0.434211 0.767442
75 GLC BGC 0.434211 0.767442
76 B2G 0.434211 0.767442
77 BMA GAL 0.434211 0.767442
78 MAL MAL 0.434211 0.75
79 GLC GAL 0.434211 0.767442
80 GAL BGC 0.434211 0.767442
81 GLA GLA 0.434211 0.767442
82 GLA GAL BGC 5VQ 0.433735 0.73913
83 BGC BGC GLC 0.426829 0.767442
84 MAL EDO 0.419753 0.733333
85 GLA GAL GLC NBU 0.418605 0.708333
86 04G GAL 0.417582 0.705882
87 GLC GLC XYS 0.41573 0.790698
88 BMA BMA GLA BMA BMA 0.411111 0.767442
89 SOR GLC GLC GLC 0.411111 0.75
90 MVP 0.409639 0.62963
91 GLC GLC GLC GLC GLC GLC 0.409091 0.767442
92 GLA GAL BGC 0.404762 0.767442
93 GLA GAL GAL 0.404762 0.767442
94 SOR GLC GLC 0.404494 0.75
95 G2F BGC BGC BGC BGC BGC 0.402299 0.6875
96 DZN 0.402062 0.888889
97 GLC GLC GLC BGC 0.4 0.767442
Ligand no: 2; Ligand: 4MU BGC BGC BGC BGC; Similar ligands found: 100
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 BGC BGC ZZ1 0.782051 1
6 4MU MAN MAN 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 BMA BMA 0.480519 0.767442
14 GLC GLC GLC GLC GLC GLC GLC GLC 0.480519 0.767442
15 GLC BGC GLC 0.480519 0.767442
16 GLA GAL GLC 0.480519 0.767442
17 GLC GLC BGC GLC GLC GLC GLC 0.480519 0.767442
18 GLC BGC BGC 0.480519 0.767442
19 CEY 0.480519 0.767442
20 CE8 0.480519 0.767442
21 GLC GLC GLC GLC GLC 0.480519 0.767442
22 BGC BGC BGC GLC 0.480519 0.767442
23 CTR 0.480519 0.767442
24 MLR 0.480519 0.767442
25 CE5 0.480519 0.767442
26 CTT 0.480519 0.767442
27 DXI 0.480519 0.767442
28 GLC BGC BGC BGC BGC BGC 0.480519 0.767442
29 BMA BMA BMA 0.480519 0.767442
30 BGC GLC GLC GLC 0.480519 0.767442
31 CT3 0.480519 0.767442
32 MTT 0.480519 0.767442
33 MAN MAN BMA BMA BMA BMA 0.480519 0.767442
34 BGC GLC GLC GLC GLC 0.480519 0.767442
35 BMA BMA BMA BMA BMA BMA 0.480519 0.767442
36 GLC GLC BGC 0.480519 0.767442
37 B4G 0.480519 0.767442
38 BGC GLC GLC GLC GLC GLC GLC 0.480519 0.767442
39 BMA MAN BMA 0.480519 0.767442
40 BGC GLC GLC 0.480519 0.767442
41 GAL GAL GAL 0.480519 0.767442
42 GLC GAL GAL 0.480519 0.767442
43 BGC BGC BGC BGC BGC BGC 0.480519 0.767442
44 CE6 0.480519 0.767442
45 CEX 0.480519 0.767442
46 MT7 0.480519 0.767442
47 GLC BGC BGC BGC BGC 0.480519 0.767442
48 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.480519 0.767442
49 MAN BMA BMA BMA BMA 0.480519 0.767442
50 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.480519 0.767442
51 GLC GLC GLC GLC GLC GLC GLC 0.480519 0.767442
52 BMA BMA BMA BMA BMA 0.480519 0.767442
53 XZZ BGC BGC 0.479592 0.836735
54 MMA MAN 0.473684 0.772727
55 DR5 0.473684 0.772727
56 BMA BMA BMA BMA BMA BMA MAN 0.45679 0.75
57 MAN BMA BMA BMA BMA BMA 0.45679 0.75
58 BGC BGC BGC BGC 0.447059 0.767442
59 BGC BGC BGC BGC BGC BGC BGC BGC 0.447059 0.767442
60 GLA GAL BGC 5VQ 0.445783 0.73913
61 4MU BDP XYS BDP XYS 0.445455 0.891304
62 BGC BGC GLC 0.439024 0.767442
63 GLA EGA 0.4375 0.772727
64 GLA GAL GLC NBU 0.430233 0.708333
65 CBK 0.428571 0.767442
66 GAL BGC 0.428571 0.767442
67 BMA GAL 0.428571 0.767442
68 MAL MAL 0.428571 0.75
69 LAT 0.428571 0.767442
70 B2G 0.428571 0.767442
71 MAL 0.428571 0.767442
72 GLC BGC 0.428571 0.767442
73 LBT 0.428571 0.767442
74 BGC BMA 0.428571 0.767442
75 N9S 0.428571 0.767442
76 GAL GLC 0.428571 0.767442
77 GLA GAL 0.428571 0.767442
78 MAB 0.428571 0.767442
79 BGC GLC 0.428571 0.767442
80 GLC GAL 0.428571 0.767442
81 BGC GAL 0.428571 0.767442
82 BMA BMA 0.428571 0.767442
83 GLA GLA 0.428571 0.767442
84 CBI 0.428571 0.767442
85 GLC GLC XYS 0.426966 0.790698
86 SOR GLC GLC GLC 0.422222 0.75
87 BMA BMA GLA BMA BMA 0.422222 0.767442
88 GLC GLC GLC GLC GLC GLC 0.420455 0.767442
89 MAL EDO 0.414634 0.733333
90 G2F BGC BGC BGC BGC BGC 0.413793 0.6875
91 04G GAL 0.413043 0.705882
92 GLC GLC GLC BGC 0.411111 0.767442
93 MVP 0.404762 0.62963
94 GLC GLC XYP 0.404494 0.767442
95 G3I 0.404494 0.622642
96 G2I 0.404494 0.622642
97 SOR GLC GLC 0.4 0.75
98 GLA GAL BGC 0.4 0.767442
99 GLA GAL GAL 0.4 0.767442
100 GAL NGA GLA BGC GAL 0.4 0.660377
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: 3
This union binding pocket(no: 1) in the query (biounit: 4ax7.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5D3X 4IP 0.03092 0.40035 9.58084
2 2BOG MGL SGC BGC BGC 0.0000003111 0.60249 39.8601
3 1UOZ GLC SSG SSG SGC 0.00000001768 0.66493 40.6349
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