Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
YWN B:1717;
A:1717;
Valid;
Valid;
none;
none;
Ki = 1.7 nM
274.357 C13 H26 N2 O4 CCCCC...
EDO B:1718;
A:1718;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL A:1716;
Invalid;
none;
submit data
35.453 Cl [Cl-]
CA B:1716;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
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: YWN; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 XQO 1 1
2 YWN 1 1
3 XRJ 1 1
4 V0N 0.5625 0.833333
5 XHA 0.5 0.820895
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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