Receptor
PDB id Resolution Class Description Source Keywords
3SUT 1.9 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BETA-HEXOSAMINIDASE FROM PAENIBACILLUS IN COMPLEX WITH PUGNAC PAENIBACILLUS STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INRSGI TIM BARREL HYDROLASE CARBOHYDRATE/SUGAR BINDING
Ref.: GAINING INSIGHT INTO THE INHIBITION OF GLYCOSIDE HY FAMILY 20 EXO-BETA-N-ACETYLHEXOSAMINIDASES USING A STRUCTURAL APPROACH ORG.BIOMOL.CHEM. V. 10 2607 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OAN A:2000;
Valid;
none;
Ki = 0.014 uM
353.327 C15 H19 N3 O7 CC(=O...
SO4 A:1500;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SUT 1.9 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BETA-HEXOSAMINIDASE FROM PAENIBACILLUS IN COMPLEX WITH PUGNAC PAENIBACILLUS STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INRSGI TIM BARREL HYDROLASE CARBOHYDRATE/SUGAR BINDING
Ref.: GAINING INSIGHT INTO THE INHIBITION OF GLYCOSIDE HY FAMILY 20 EXO-BETA-N-ACETYLHEXOSAMINIDASES USING A STRUCTURAL APPROACH ORG.BIOMOL.CHEM. V. 10 2607 2012
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3SUT Ki = 0.014 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 3SUV - NOK C8 H16 N2 O4 CC(=O)N[C@....
3 3SUU Ki = 0.03 uM OGN C15 H19 N3 O7 CC(=O)N[C@....
4 3GH7 - NGA C8 H15 N O6 CC(=O)N[C@....
5 3SUR Ki = 70 uM NGT C8 H13 N O4 S CC1=N[C@@H....
6 3SUS Ki = 71 uM GNL C8 H13 N O4 S CC1=N[C@@H....
7 3SUW Ki = 20 uM GC2 C10 H18 N2 O4 CC(=O)N[C@....
8 3GH5 - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3SUT Ki = 0.014 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 3SUV - NOK C8 H16 N2 O4 CC(=O)N[C@....
3 3SUU Ki = 0.03 uM OGN C15 H19 N3 O7 CC(=O)N[C@....
4 3GH7 - NGA C8 H15 N O6 CC(=O)N[C@....
5 3SUR Ki = 70 uM NGT C8 H13 N O4 S CC1=N[C@@H....
6 3SUS Ki = 71 uM GNL C8 H13 N O4 S CC1=N[C@@H....
7 3SUW Ki = 20 uM GC2 C10 H18 N2 O4 CC(=O)N[C@....
8 3GH5 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1JAK Ki = 2.7 uM IFG C8 H16 N2 O4 CC(=O)N[C@....
2 1M01 Kd = 3 mM NAG C8 H15 N O6 CC(=O)N[C@....
3 5FCZ Ki = 68 uM TNX C8 H13 N O4 S CC(=S)NC1=....
4 1HP5 - NGT C8 H13 N O4 S CC1=N[C@@H....
5 5FD0 Ki = 2.4 uM NAG C8 H15 N O6 CC(=O)N[C@....
6 4C7F - GC2 C10 H18 N2 O4 CC(=O)N[C@....
7 1M04 - NAG C8 H15 N O6 CC(=O)N[C@....
8 4C7G - NGO C8 H14 N O5 CC1=[NH+][....
9 1M03 - NAG C8 H15 N O6 CC(=O)N[C@....
10 3SUT Ki = 0.014 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
11 3SUV - NOK C8 H16 N2 O4 CC(=O)N[C@....
12 3SUU Ki = 0.03 uM OGN C15 H19 N3 O7 CC(=O)N[C@....
13 3GH7 - NGA C8 H15 N O6 CC(=O)N[C@....
14 3SUR Ki = 70 uM NGT C8 H13 N O4 S CC1=N[C@@H....
15 3SUS Ki = 71 uM GNL C8 H13 N O4 S CC1=N[C@@H....
16 3SUW Ki = 20 uM GC2 C10 H18 N2 O4 CC(=O)N[C@....
17 3GH5 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OAN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 OGN 1 1
2 OAN 1 1
3 8M7 0.76 0.951613
4 NP6 0.76 0.921875
5 VPU 0.730769 0.893939
6 NAG GDL PHJ 0.622222 0.967213
7 5G0 GAL 0.56044 0.838235
8 LOG 0.492754 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SUT; Ligand: OAN; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 3sut.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5V2J UDP 0.02872 0.40499 1.3363
2 5V2J 7WV 0.02872 0.40499 1.3363
3 1IOW ADP 0.03025 0.40604 1.63399
4 1IOW PHY 0.03025 0.40604 1.63399
5 3IU9 T07 0.02559 0.41389 1.73611
6 1ZB6 GST 0.02894 0.40246 2.9316
7 4WKB TDI 0.01265 0.41044 3.27869
8 4LZJ 22H 0.01629 0.4097 3.63036
9 4I4S LAT 0.001628 0.40847 4.10959
10 1NYW DAU 0.01269 0.40686 5.58376
11 4U5I BXP 0.008731 0.42416 5.95534
12 2Y9G LAT 0.0106 0.41495 6
13 2Y9G LBT 0.0106 0.41495 6
14 4IKR PVP 0.034 0.40007 6.38298
15 5JNN 6LM 0.01673 0.40765 7.89474
16 1X8D RNS 0.005423 0.42544 9.61539
17 1DQX BMP 0.01509 0.4083 10.4869
18 5A6B OAN 0.00004519 0.4346 18.2857
19 3FW4 CAQ 0.01507 0.41283 19.1011
20 4AZC NGW 0.00000134 0.48582 21.0407
21 4JAW NGT GAL 0.00003075 0.52472 32.5714
22 4JAW GAL NGT 0.00008897 0.49689 32.5714
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