Receptor
PDB id Resolution Class Description Source Keywords
3vtr 2.5 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF INSECT BETA-N-ACETYL-D-HEXOSAMINIDASE O E328A COMPLEXED WITH TMG-CHITOTRIOMYCIN OSTRINIA FURNACALIS INSECT CHITIN BETA-N-ACETYL-D-HEXOSAMINIDASE TMG-CHITOTRIHYDROLASE-ANTIBIOTIC COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO CELLULOLYTIC AND CHITINOLY ENZYMES REVEALING CRUCIAL RESIDUES OF INSECT BETA-N-ACETYL-D-HEXOSAMINIDASE PLOS ONE V. 7 52225 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:602;
A:603;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG NAG TMX B:1;
 Valid;
 none;
 Ki = 2.714 uM
831.843 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S6T 2.3 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF INSECT BETA-N-ACETYL-D-HEXOSAMINIDASE O V327G COMPLEXED WITH PUGNAC OSTRINIA FURNACALIS BETA-N-ACETYL-D-HEXOSAMINIDASE HYDROLASE
Ref.: ACTIVE-POCKET SIZE DIFFERENTIATING INSECTILE FROM B CHITINOLYTIC BETA-N-ACETYL-D-HEXOSAMINIDASES. BIOCHEM.J. V. 438 467 2011
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5Y0V Ki = 12 uM BER C20 H18 N O4 COc1ccc2cc....
2 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
4 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
5 5Y1B Ki = 8.5 uM 8KL C31 H28 N2 O4 COc1ccc2cc....
6 3NSN - NAG NAG NAG TMX n/a n/a
7 3VTR Ki = 2.714 uM NAG NAG NAG TMX n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5Y0V Ki = 12 uM BER C20 H18 N O4 COc1ccc2cc....
2 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
4 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
5 5Y1B Ki = 8.5 uM 8KL C31 H28 N2 O4 COc1ccc2cc....
6 3NSN - NAG NAG NAG TMX n/a n/a
7 3VTR Ki = 2.714 uM NAG NAG NAG TMX n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5Y0V Ki = 12 uM BER C20 H18 N O4 COc1ccc2cc....
2 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
4 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
5 5Y1B Ki = 8.5 uM 8KL C31 H28 N2 O4 COc1ccc2cc....
6 3NSN - NAG NAG NAG TMX n/a n/a
7 3VTR Ki = 2.714 uM NAG NAG NAG TMX n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG NAG NAG TMX; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG NAG TMX 1 1
2 NAG NAG NAG NAG NAG 0.742857 0.844828
3 NDG NAG NAG NAG NAG 0.742857 0.844828
4 NAG NAG NAG NAG NAG NAG 0.742857 0.844828
5 NAG NAG NAG NAG NAG NAG NAG NAG 0.742857 0.844828
6 GDL NAG 0.685714 0.827586
7 NAG GAL NAG GAL 0.65 0.827586
8 NAG GAL NAG GAL NAG GAL 0.65 0.844828
9 NAG GAL 0.597222 0.775862
10 NAG NAG BMA MAN NAG 0.595506 0.844828
11 NAG GAL NAG 0.592593 0.827586
12 NAG NAG MAN MAN MAN 0.576087 0.827586
13 NAG GAL GAL 0.55 0.775862
14 MAN NAG GAL 0.536585 0.775862
15 GAL NAG GAL 0.53012 0.775862
16 SN5 SN5 0.525641 0.693548
17 NAG BMA MAN MAN NAG GAL NAG GAL 0.525253 0.844828
18 NAG NAG 0.518519 0.813559
19 NAG NAG NAG 0.517647 0.790323
20 NAG NAG NAG NAG NAG NAG NAG 0.517647 0.790323
21 NAG NAG NAG NAG 0.517647 0.790323
22 GAL NAG GAL NAG GAL 0.517241 0.827586
23 NAG GAL FUC A2G 0.511905 0.793103
24 NAG NAG BMA MAN MAN NAG GAL NAG 0.509615 0.844828
25 NAG NAG BMA 0.505747 0.774194
26 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.5 0.827586
27 NDG BMA MAN MAN NAG GAL NAG 0.5 0.844828
28 NAG G6S 0.494118 0.690141
29 BGC GAL NGA 0.488095 0.775862
30 NDG NAG 0.481481 0.844828
31 NAG NOJ NAG 0.477778 0.765625
32 Z4S NAG NAG 0.477778 0.790323
33 NAG NOJ NAG NAG 0.477778 0.78125
34 NAG NAG BMA MAN 0.473684 0.774194
35 MBG A2G 0.469136 0.810345
36 NAG GCU NAG GCD 0.466667 0.806452
37 BGC GAL NAG NAG GAL GAL 0.464646 0.827586
38 AMV NAG AMU NAG 0.463158 0.87931
39 KPM 0.463158 0.816667
40 NAG NGT NAG 0.462366 0.720588
41 NAG NAG BMA BMA 0.462366 0.806452
42 NAG GAL FUC GLA 0.462366 0.793103
43 NAG GAL BGC GAL 0.460674 0.775862
44 A2G NAG 0.45679 0.827586
45 NAG GCS GCS 0.456522 0.783333
46 Z3Q NGA 0.455556 0.695652
47 BMA MAN NAG 0.454545 0.775862
48 BGC FUC GAL NAG GAL 0.45 0.793103
49 MAN NAG 0.45 0.775862
50 BGC GAL NAG 0.449438 0.775862
51 NAG BMA MAN MAN MAN MAN 0.44898 0.775862
52 AO3 0.44898 0.808824
53 NAA AMI NAA 0.44898 0.808824
54 6Y2 0.446809 0.742857
55 NAG GAL UNU 0.44086 0.813559
56 BGC GAL GLA NGA 0.44086 0.775862
57 NDG BMA MAN MAN NAG MAN MAN 0.440367 0.827586
58 NAG GAL NAG GAL SIA 0.436975 0.85
59 UMG 0.431373 0.753846
60 ASG 0.428571 0.611111
61 AMU NAG 0.423913 0.862069
62 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.423077 0.775862
63 NAG NGO 0.422222 0.761905
64 MBG NAG 0.421687 0.810345
65 C4W NAG FUC BMA 0.421569 0.833333
66 TVD GAL 0.419753 0.813559
67 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.419048 0.775862
68 BGC GAL NGA GAL 0.417582 0.775862
69 BMA MAN MAN NAG GAL NAG 0.415094 0.827586
70 GUM 0.411765 0.753846
71 GAL NGA 0.411765 0.733333
72 GAL NGA A2G 0.409091 0.827586
73 NGA 0.408451 0.689655
74 A2G 0.408451 0.689655
75 NAG 0.408451 0.689655
76 HSQ 0.408451 0.689655
77 NDG 0.408451 0.689655
78 BM3 0.408451 0.689655
79 NAG GAL SIA 0.407407 0.864407
80 NAA AMI NA1 0.40566 0.797101
81 A2G GAL 0.402439 0.775862
82 NAG GAL BEK 0.401961 0.769231
83 C4W NAG FUC BMA MAN 0.4 0.833333
84 MAG 0.4 0.758621
85 2F8 0.4 0.758621
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG NAG TMX; 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 : 3S6T; Ligand: OAN; 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: 3s6t.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3S6T; Ligand: OAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3s6t.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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