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: 66
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 CT3 0.416667 0.702128
7 CTT 0.416667 0.702128
8 BMA BMA BMA BMA BMA BMA 0.416667 0.702128
9 BGC GLC GLC 0.416667 0.702128
10 MAN MAN BMA BMA BMA BMA 0.416667 0.702128
11 GLC BGC BGC BGC BGC 0.416667 0.702128
12 BGC BGC GLC 0.416667 0.702128
13 BGC BGC BGC 0.416667 0.702128
14 BGC BGC BGC BGC BGC BGC 0.416667 0.702128
15 MLR 0.416667 0.702128
16 MAN BMA BMA 0.416667 0.702128
17 GLC GLC BGC 0.416667 0.702128
18 BGC BGC BGC BGC BGC 0.416667 0.702128
19 GLA GAL GLC 0.416667 0.702128
20 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.702128
21 CE6 0.416667 0.702128
22 CEY 0.416667 0.702128
23 B4G 0.416667 0.702128
24 BMA MAN BMA 0.416667 0.702128
25 MAN BMA BMA BMA BMA BMA 0.416667 0.702128
26 GLC BGC BGC 0.416667 0.702128
27 GLA GAL BGC 0.416667 0.702128
28 BGC GLC GLC GLC 0.416667 0.702128
29 MT7 0.416667 0.702128
30 BGC BGC BGC GLC 0.416667 0.702128
31 CTR 0.416667 0.702128
32 GAL GAL GAL 0.416667 0.702128
33 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.702128
34 BGC BGC BGC BGC 0.416667 0.702128
35 BMA BMA BMA 0.416667 0.702128
36 CE8 0.416667 0.702128
37 CE5 0.416667 0.702128
38 BGC GLC GLC GLC GLC 0.416667 0.702128
39 MTT 0.416667 0.702128
40 GLC BGC GLC 0.416667 0.702128
41 DXI 0.416667 0.702128
42 GLC GLC GLC GLC GLC 0.416667 0.702128
43 CEX 0.416667 0.702128
44 GLC GAL GAL 0.416667 0.702128
45 GLC BGC BGC BGC BGC BGC 0.416667 0.702128
46 BMA BMA BMA BMA BMA 0.416667 0.702128
47 MAN BMA BMA BMA BMA 0.416667 0.702128
48 GLC BGC BGC BGC 0.416667 0.702128
49 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.702128
50 DR5 0.409639 0.673469
51 MMA MAN 0.409639 0.673469
52 N9S 0.402439 0.702128
53 MAL 0.402439 0.702128
54 BGC BMA 0.402439 0.702128
55 GLA GAL 0.402439 0.702128
56 MAB 0.402439 0.702128
57 CBK 0.402439 0.702128
58 GLA GLA 0.402439 0.702128
59 BMA GAL 0.402439 0.702128
60 LBT 0.402439 0.702128
61 BGC GAL 0.402439 0.702128
62 B2G 0.402439 0.702128
63 GLC GAL 0.402439 0.702128
64 CBI 0.402439 0.702128
65 LAT 0.402439 0.702128
66 GAL BGC 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 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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