Receptor
PDB id Resolution Class Description Source Keywords
2JIW 1.95 Å EC: 3.2.1.52 BACTEROIDES THETAIOTAOMICRON GH84 O-GLCNACASE IN COMPLEX WITH 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE BACTEROIDES THETAIOTAOMICRON O-GLCNACASE GLYCOSIDASE EPIVALIENAMINE GH84 ENZYME HYDROLASE INHIBITOR INHIBITION
Ref.: A 1-ACETAMIDO DERIVATIVE OF 6-EPI-VALIENAMINE: AN INHIBITOR OF A DIVERSE GROUP OF BETA-N-ACETYLGLUCOSAMINIDASES. ORG.BIOMOL.CHEM. V. 5 3013 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEU A:1594;
B:1594;
 Valid;
Valid;
 none;
none;
 submit data
216.234 C9 H16 N2 O4 CC(=O...
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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 (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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 Kd = 8.5 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 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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 Kd = 8.5 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 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
50% Homology Family (24)
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 Kd = 8.5 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 5MI7 - OAN C15 H19 N3 O7 CC(=O)N[C@....
17 5MI5 - OAN C15 H19 N3 O7 CC(=O)N[C@....
18 2WZI - 5FN C8 H12 F N O5 CC1=N[C@@H....
19 2JIW - BEU C9 H16 N2 O4 CC(=O)N[C@....
20 2W67 Ki = 11 uM F34 C8 H16 N2 O4 CC(=O)N[C@....
21 5ABH Ki = 1.7 nM YWN C13 H26 N2 O4 CCCCCN1[C@....
22 2XM2 Ki = 24 uM LOG C8 H14 N2 O6 CC(=O)N[C@....
23 5MI6 - NHT C9 H16 N2 O4 S CCNC1=N[C@....
24 2J47 Ki = 3.9 uM GDV C17 H21 N4 O5 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BEU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BEU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BEU; Similar ligands found: 89
No: Ligand Similarity coefficient
1 NAG 0.9950
2 GDL 0.9752
3 NDG 0.9748
4 NGA 0.9697
5 MAG 0.9679
6 LTM 0.9596
7 SNG 0.9571
8 HQ6 0.9546
9 NOK 0.9501
10 LOG 0.9481
11 F34 0.9429
12 BNX 0.9422
13 BM3 0.9360
14 BBK 0.9321
15 A2G 0.9308
16 TNX 0.9266
17 EPR 0.9250
18 IFG 0.9149
19 NGT 0.9143
20 57O 0.9102
21 NGW 0.9099
22 DJN 0.9095
23 BGN 0.9086
24 HHT 0.9075
25 2CZ 0.9068
26 GC2 0.9044
27 327 0.9022
28 GC3 0.8998
29 NGO 0.8984
30 5FN 0.8968
31 ZZZ 0.8955
32 NSG 0.8953
33 W81 0.8933
34 ZPF 0.8926
35 PQZ 0.8889
36 NFM 0.8856
37 GNL 0.8832
38 PMP 0.8831
39 1BW 0.8819
40 PXP 0.8819
41 PLP 0.8819
42 X04 0.8817
43 K82 0.8817
44 MP5 0.8815
45 H4B 0.8810
46 IAC 0.8804
47 PZP 0.8792
48 3XR 0.8791
49 94B 0.8765
50 948 0.8761
51 G6P 0.8740
52 NOJ 0.8737
53 MIG 0.8736
54 SBK 0.8736
55 S24 0.8726
56 NLA 0.8726
57 BGC 0.8708
58 NHT 0.8704
59 SIZ 0.8700
60 GLC 0.8700
61 X1P 0.8694
62 61M 0.8688
63 15N 0.8688
64 CIT 0.8678
65 CIP 0.8672
66 F5C 0.8667
67 NZ9 0.8664
68 MAN 0.8660
69 BHS 0.8639
70 NHG 0.8637
71 6FZ 0.8629
72 SOE 0.8627
73 GLF 0.8615
74 IFL 0.8608
75 2L3 0.8598
76 GYP 0.8595
77 TAG 0.8591
78 AFR 0.8581
79 94E 0.8572
80 NB1 0.8567
81 JVS 0.8566
82 8S0 0.8559
83 3RI 0.8544
84 NVU 0.8544
85 SDD 0.8543
86 GCB 0.8537
87 IOP 0.8531
88 2JX 0.8530
89 CG 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ABH; Ligand: YWN; 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: 5abh.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ABH; Ligand: YWN; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 5abh.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 20.7989
2 5M7S NHT 20.7989
3 5UN9 NHT 29.9603
4 5UN9 NHT 29.9603
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