Receptor
PDB id Resolution Class Description Source Keywords
2X05 2.3 Å EC: 3.2.1.165 INHIBITION OF THE EXO-BETA-D-GLUCOSAMINIDASE CSXA BY A GLUCOSAMINE-CONFIGURED CASTANOSPERMINE AND AN AMINO- A USTRALINE ANALOGUE AMYCOLATOPSIS ORIENTALIS EXO-BETA-D-GLUCOSAMINIDASE GLYCOSIDE HYDROLASE GH2 CSXA HYDROLASE GLYCOSIDASE
Ref.: INHIBITION OF THE EXO-BETA-D-GLUCOSAMINIDASE CSXA BY A GLUCOSAMINE-CONFIGURED CASTANOSPERMINE AND AN AMINO-AUSTRALINE ANALOGUE. ORG.BIOMOL.CHEM. V. 7 4169 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:1901;
A:1902;
A:1903;
A:1904;
A:1905;
A:1906;
A:1907;
A:1908;
A:1909;
B:1901;
B:1902;
B:1903;
B:1904;
B:1905;
B:1906;
B:1907;
B:1908;
B:1909;
B:1910;
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;
submit data
112.411 Cd [Cd+2...
X05 A:1900;
B:1900;
Valid;
Valid;
none;
none;
Ki = 610 nM
188.224 C8 H16 N2 O3 C1C[N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X05 2.3 Å EC: 3.2.1.165 INHIBITION OF THE EXO-BETA-D-GLUCOSAMINIDASE CSXA BY A GLUCOSAMINE-CONFIGURED CASTANOSPERMINE AND AN AMINO- A USTRALINE ANALOGUE AMYCOLATOPSIS ORIENTALIS EXO-BETA-D-GLUCOSAMINIDASE GLYCOSIDE HYDROLASE GH2 CSXA HYDROLASE GLYCOSIDASE
Ref.: INHIBITION OF THE EXO-BETA-D-GLUCOSAMINIDASE CSXA BY A GLUCOSAMINE-CONFIGURED CASTANOSPERMINE AND AN AMINO-AUSTRALINE ANALOGUE. ORG.BIOMOL.CHEM. V. 7 4169 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZU - PNJ C12 H17 N2 O7 c1cc(ccc1[....
2 2VZS - GCS C6 H13 N O5 C([C@@H]1[....
3 2X09 Ki = 175 uM X09 C8 H16 N2 O3 C1C[N@]2[C....
4 2VZT - PNJ C12 H17 N2 O7 c1cc(ccc1[....
5 2X05 Ki = 610 nM X05 C8 H16 N2 O3 C1C[N@@]2C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZU - PNJ C12 H17 N2 O7 c1cc(ccc1[....
2 2VZS - GCS C6 H13 N O5 C([C@@H]1[....
3 2X09 Ki = 175 uM X09 C8 H16 N2 O3 C1C[N@]2[C....
4 2VZT - PNJ C12 H17 N2 O7 c1cc(ccc1[....
5 2X05 Ki = 610 nM X05 C8 H16 N2 O3 C1C[N@@]2C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZU - PNJ C12 H17 N2 O7 c1cc(ccc1[....
2 2VZS - GCS C6 H13 N O5 C([C@@H]1[....
3 2X09 Ki = 175 uM X09 C8 H16 N2 O3 C1C[N@]2[C....
4 2VZT - PNJ C12 H17 N2 O7 c1cc(ccc1[....
5 2X05 Ki = 610 nM X05 C8 H16 N2 O3 C1C[N@@]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X05; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 X05 1 1
2 CTS 0.55 0.897959
3 GC2 0.415094 0.872727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X05; Ligand: X05; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 2x05.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CET PGI 0.01793 0.40794 1.49573
2 5A3T MMK 0.02513 0.40317 1.6632
3 2E40 LGC 0.008057 0.419 2.7957
4 3FQ8 PMP 0.01847 0.40173 2.8103
5 5TO8 7FM 0.007002 0.43886 3.5461
6 3GNP SOG 0.008323 0.40542 3.68852
7 4ER2 IVA VAL VAL STA ALA STA 0.04216 0.40008 3.93939
8 5OO5 UUA 0.01131 0.40136 4.03226
9 1ZDT PEF 0.01557 0.40963 4.14938
10 1P7T PYR 0.02159 0.40893 4.65116
11 4U5I BXP 0.02022 0.40195 5.21092
12 3CMJ SRT 0.006344 0.42451 5.37634
13 2CER PGI 0.02814 0.40071 5.52147
14 1GSA ADP 0.008134 0.41731 5.6962
15 5ML3 DL3 0.03261 0.40392 6.71141
16 1PX8 XYP 0.001922 0.40906 7.6
17 1KJ1 MAN 0.01277 0.40654 13.7615
18 5JNN 6LM 0.003578 0.4361 14.2105
19 5JO1 6LM 0.01118 0.4073 15.6757
20 4CU7 GIF 0.002913 0.42881 16.2544
21 2VOT NHV 0.002602 0.42098 34.1608
Pocket No.: 2; Query (leader) PDB : 2X05; Ligand: X05; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 2x05.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3F5K CE5 0.01674 0.4058 1.0395
2 4F9U PBD 0.01924 0.40058 1.92308
3 4BG4 ARG 0.0156 0.40926 1.96629
4 2QCX PF1 0.01566 0.40623 3.04183
5 5M77 7K2 7K3 0.0071 0.40862 3.22581
6 4CD6 IFM BMA 0.0038 0.43588 3.4375
7 2XVE FAD 0.02587 0.42282 3.66379
8 1DP2 LPB 0.01203 0.41888 4.09556
9 1GPM CIT 0.02011 0.40147 4.19048
10 3KO0 TFP 0.0249 0.40019 4.9505
11 2X5F PLP 0.01308 0.40028 5.11628
12 2YLN CYS 0.01567 0.4087 5.30035
13 2IMP LAC 0.01098 0.4048 6.05428
14 1U6R IOM 0.02516 0.40499 9.21053
Feedback