Receptor
PDB id Resolution Class Description Source Keywords
4AU0 1.7 Å EC: 3.2.1.91 HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4- METHYLUMBELLIFERYL-BETA-CELLOBIOSIDE HYPOCREA JECORINA HYDROLASE HYDROLASE(O-GLYCOSYL) GLYCOSIDASE GLYCOSIDE HYDGH6 CLMUFG2 CELLULASE GLYCOPROTEIN FLUOROGENIC SUBSTRAT
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:510;
A:509;
A:506;
A:504;
B:509;
B:506;
B:504;
B:503;
A:508;
B:505;
B:508;
A:507;
A:503;
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;
submit data
180.156 C6 H12 O6 C([C@...
BGC B:603;
Invalid;
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...
XZZ BGC BGC A:600;
B:600;
Valid;
Valid;
none;
none;
submit data
534.898 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-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: XZZ BGC BGC; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 XZZ BGC BGC 1 1
2 UWU BGC BGC 0.612245 0.9
3 4MU BGC BGC 0.484536 0.836735
4 4MU BGC BGC BGC BGC 0.479592 0.836735
5 LAT GLA 0.425 0.702128
6 MAN BMA BMA BMA BMA 0.416667 0.702128
7 BGC GLC GLC GLC GLC 0.416667 0.702128
8 BGC BGC BGC GLC 0.416667 0.702128
9 BMA BMA BMA 0.416667 0.702128
10 GLC GLC GLC GLC GLC 0.416667 0.702128
11 MLR 0.416667 0.702128
12 BGC GLC GLC GLC 0.416667 0.702128
13 CE8 0.416667 0.702128
14 MAN BMA BMA 0.416667 0.702128
15 CTR 0.416667 0.702128
16 CE5 0.416667 0.702128
17 CE6 0.416667 0.702128
18 BGC BGC BGC BGC BGC BGC 0.416667 0.702128
19 GLA GAL GLC 0.416667 0.702128
20 GLC BGC BGC BGC BGC BGC 0.416667 0.702128
21 GLC GAL GAL 0.416667 0.702128
22 DXI 0.416667 0.702128
23 MAN MAN BMA BMA BMA BMA 0.416667 0.702128
24 BGC GLC GLC 0.416667 0.702128
25 CTT 0.416667 0.702128
26 CEY 0.416667 0.702128
27 CT3 0.416667 0.702128
28 B4G 0.416667 0.702128
29 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.702128
30 MTT 0.416667 0.702128
31 BMA MAN BMA 0.416667 0.702128
32 MT7 0.416667 0.702128
33 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.702128
34 BMA BMA BMA BMA BMA 0.416667 0.702128
35 CEX 0.416667 0.702128
36 BMA BMA BMA BMA BMA BMA 0.416667 0.702128
37 GAL GAL GAL 0.416667 0.702128
38 GLC GLC BGC 0.416667 0.702128
39 GLC BGC BGC 0.416667 0.702128
40 GLC BGC GLC 0.416667 0.702128
41 GLC BGC BGC BGC BGC 0.416667 0.702128
42 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.702128
43 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.702128
44 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.702128
45 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.702128
46 DR5 0.409639 0.673469
47 MMA MAN 0.409639 0.673469
48 BGC GLC 0.402439 0.702128
49 N9S 0.402439 0.702128
50 LBT 0.402439 0.702128
51 LAT 0.402439 0.702128
52 CBK 0.402439 0.702128
53 BGC GAL 0.402439 0.702128
54 GAL BGC 0.402439 0.702128
55 GAL GLC 0.402439 0.702128
56 MAB 0.402439 0.702128
57 MAL MAL 0.402439 0.6875
58 GLA GAL 0.402439 0.702128
59 BMA BMA 0.402439 0.702128
60 GLC GAL 0.402439 0.702128
61 GLC BGC 0.402439 0.702128
62 B2G 0.402439 0.702128
63 GLA GLA 0.402439 0.702128
64 MAL 0.402439 0.702128
65 BGC BMA 0.402439 0.702128
66 CBI 0.402439 0.702128
67 BMA GAL 0.402439 0.702128
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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