Receptor
PDB id Resolution Class Description Source Keywords
2W4X 2.42 Å EC: 3.2.1.52 BTGH84 IN COMPLEX WITH STZ BACTEROIDES THETAIOTAOMICRON GLYCOSIDE HYDROLASE COMPLEX HYDROLASE INHIBITOR GLYCOSIDASE
Ref.: STRUCTURAL INSIGHT INTO THE MECHANISM OF STREPTOZOTOCIN INHIBITION OF O-GLCNACASE. CARBOHYDR.RES. V. 344 627 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1592;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GOL A:1590;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
STZ A:1591;
Valid;
none;
Kd = 14 uM
265.221 C8 H15 N3 O7 CN(C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ABH 1.95 Å EC: 3.2.1.52 STRUCTURE OF GH84 WITH LIGAND BACTEROIDES THETAIOTAOMICRON HYDROLASE TIM-BARREL INHIBITOR
Ref.: A CONVENIENT APPROACH TO STEREOISOMERIC IMINOCYCLIT GENERATION OF POTENT BRAIN-PERMEABLE OGA INHIBITORS ANGEW.CHEM.INT.ED.ENGL. V. 54 15429 2015
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Ki = 2 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
17 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
18 2W67 Ki = 8 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
19 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
20 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
21 2J47 Ki = 3.8 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Ki = 2 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
17 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
18 2W67 Ki = 8 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
19 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
20 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
21 2J47 Ki = 3.8 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2XJ7 Kd = 246 nM GC2 C10 H18 N2 O4 CC(=O)N[C@....
2 2WZH - NGO C8 H14 N O5 CC1=[NH+][....
3 4AIU - GC3 C8 H13 N O6 C([C@@H]1[....
4 2VVS Ki = 46 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
5 2W66 Ki = 89 uM HQ6 C9 H18 N2 O5 CC(=O)N[C@....
6 2X0H - 14T C14 H15 F4 N O6 c1cc(c(cc1....
7 5ABG Ki = 9 nM V0N C17 H25 F N2 O4 CNC(=O)C[C....
8 4AIS - GOA C2 H4 O3 C(C(=O)O)O
9 2XM1 Ki = 2 uM LTM C8 H14 N2 O5 CC(=O)N[C@....
10 2W4X Kd = 14 uM STZ C8 H15 N3 O7 CN(C(=O)N[....
11 4UR9 Kd = 3.1 mM BK9 C10 H10 N2 O CCOc1c2ccc....
12 2WCA - NP6 C17 H23 N3 O7 CCCC(=O)N[....
13 2VVN - NHT C9 H16 N2 O4 S CCNC1=N[C@....
14 5ABE Ki = 890 uM XQO C13 H26 N2 O4 CCCCCN1[C@....
15 2J4G Ki = 0.25 uM NB1 C10 H17 N O4 S CCCC1=N[C@....
16 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
17 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
18 2W67 Ki = 8 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
19 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
20 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
21 2J47 Ki = 3.8 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: STZ; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 STZ 1 1
2 YX1 0.673077 0.903226
3 HSQ 0.612245 0.65
4 NAG 0.612245 0.65
5 NGA 0.612245 0.65
6 NDG 0.612245 0.65
7 BM3 0.612245 0.65
8 A2G 0.612245 0.65
9 BGN 0.563636 0.6
10 SIZ 0.527273 0.603175
11 BG8 0.460317 0.629032
12 GAL NGA A2G 0.442857 0.661538
13 4UZ 0.441176 0.650794
14 MQG 0.421053 0.730159
15 CBS CBS 0.405797 0.671875
16 CBS 0.405797 0.671875
17 NAG NDG 0.405797 0.671875
18 NAG GDL 0.405797 0.671875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ABH; Ligand: YWN; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 5abh.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TTY GLA 0.01596 0.4096 2.22222
2 5LIA 6XN 0.04286 0.40003 2.3416
3 4GYI ADP 0.01088 0.40958 3.27456
4 4BFM ANP 0.004411 0.40203 3.59281
5 4IAW LIZ 0.01665 0.40458 3.7234
6 4YMJ 4EJ 0.01373 0.41912 3.94737
7 5T8O 76Z 0.005818 0.4073 7.16332
8 1WZ1 DNS 0.005106 0.44177 11.5044
9 4MUQ LY0 0.02019 0.40047 14.902
10 5M7S NHT 0.0000000001276 0.69451 20.7989
11 5UN9 NHT 0.000000000005096 0.68667 29.9603
12 2J62 GSZ 0.00000000001795 0.76647 48.3165
Pocket No.: 2; Query (leader) PDB : 5ABH; Ligand: YWN; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 5abh.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CI5 HCS 0.03024 0.40268 1.76056
2 2X4Z X4Z 0.007251 0.4065 2.7027
3 4EWN 0VR 0.007707 0.41229 5.13834
4 3EXS 5RP 0.01799 0.40227 5.88235
5 4BG4 ARG 0.00853 0.43198 6.17978
6 3GLC R5P 0.01249 0.40994 11.5254
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