Receptor
PDB id Resolution Class Description Source Keywords
2XM2 1.95 Å EC: 3.2.1.52 BTGH84 IN COMPLEX WITH LOGNAC BACTEROIDES THETAIOTAOMICRON VPI-5482 HYDROLASE GLYCOSIDASE INHIBITOR
Ref.: INHIBITION OF A BACTERIAL O-GLCNACASE HOMOLOGUE BY AND LACTAM DERIVATIVES: STRUCTURAL, KINETIC AND THERMODYNAMIC ANALYSES. AMINO ACIDS V. 40 829 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1716;
B:1716;
B:1717;
B:1718;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
LOG A:1000;
B:1000;
Valid;
Valid;
none;
none;
Ki = 24 uM
234.207 C8 H14 N2 O6 CC(=O...
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 (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: LOG; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 LOG 1 1
2 GDL 0.529412 0.754717
3 LOG GAL 0.52381 0.910714
4 OAN 0.492754 0.833333
5 OGN 0.492754 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: LOG; Similar ligands found: 230
No: Ligand Similarity coefficient
1 MAG 0.9978
2 SNG 0.9864
3 NAG 0.9862
4 2F8 0.9858
5 LTM 0.9826
6 NDG 0.9774
7 BEU 0.9481
8 NGA 0.9466
9 9H2 0.9463
10 BNX 0.9420
11 MQG 0.9420
12 ALX 0.9414
13 PH2 0.9384
14 Y0V 0.9370
15 BM3 0.9360
16 A2G 0.9360
17 HHR 0.9313
18 H5B 0.9307
19 NOK 0.9306
20 8MO 0.9260
21 6ME 0.9260
22 HHT 0.9214
23 PRF 0.9213
24 HQ6 0.9203
25 RH1 0.9185
26 BBK 0.9180
27 MNS 0.9178
28 F34 0.9173
29 68A 0.9159
30 XM5 0.9157
31 5NS 0.9147
32 PQ0 0.9139
33 7B3 0.9134
34 S0G 0.9110
35 LP8 0.9107
36 44W 0.9098
37 NGT 0.9083
38 BGN 0.9074
39 E1K 0.9070
40 LZ2 0.9069
41 4RU 0.9066
42 9KZ 0.9066
43 TNX 0.9061
44 ZPF 0.9058
45 AU8 0.9056
46 NGW 0.9056
47 2K8 0.9055
48 KJ5 0.9052
49 6E8 0.9034
50 2KA 0.9033
51 2CZ 0.9019
52 GJP 0.9014
53 CTS 0.9012
54 GN1 0.9009
55 NGO 0.9007
56 S8A 0.9002
57 G1P 0.8997
58 44V 0.8996
59 L1Q 0.8995
60 GC3 0.8995
61 X04 0.8989
62 LIP 0.8987
63 KJY 0.8974
64 327 0.8960
65 9GW 0.8958
66 5WU 0.8952
67 JYT 0.8951
68 K3Q 0.8949
69 27B 0.8946
70 MIG 0.8943
71 CP7 0.8936
72 JXK 0.8929
73 NBG 0.8921
74 GF4 0.8915
75 IBM 0.8914
76 S2T 0.8909
77 GNV 0.8904
78 EPR 0.8902
79 JXZ 0.8901
80 6X9 0.8900
81 UAN 0.8898
82 ST1 0.8898
83 BNT 0.8897
84 KGK 0.8897
85 K32 0.8895
86 3GQ 0.8895
87 DJN 0.8894
88 ST2 0.8891
89 F5C 0.8891
90 QQQ 0.8890
91 GIM 0.8886
92 FSW 0.8885
93 0FN 0.8883
94 5FN 0.8879
95 KMY 0.8879
96 L46 0.8876
97 GC2 0.8866
98 E7R 0.8859
99 89J 0.8859
100 549 0.8857
101 NG1 0.8857
102 Z5P 0.8855
103 GSY 0.8855
104 MUR 0.8848
105 HKD 0.8848
106 S3B 0.8848
107 CP6 0.8841
108 L1O 0.8840
109 57O 0.8836
110 B56 0.8836
111 5NE 0.8834
112 8NX 0.8832
113 ZZZ 0.8830
114 X05 0.8829
115 BA5 0.8827
116 H6B 0.8823
117 54X 0.8823
118 I4D 0.8821
119 M3S 0.8819
120 JTA 0.8815
121 PLP 0.8808
122 PRZ 0.8805
123 2LB 0.8803
124 61M 0.8797
125 2L3 0.8796
126 0J4 0.8795
127 NBV 0.8792
128 IFG 0.8789
129 GCB 0.8776
130 9LI 0.8776
131 SG2 0.8771
132 15N 0.8771
133 STZ 0.8769
134 PQK 0.8769
135 94E 0.8765
136 X09 0.8761
137 B52 0.8760
138 JTH 0.8760
139 APS 0.8759
140 H4B 0.8757
141 5RO 0.8755
142 EAE 0.8753
143 3QV 0.8753
144 JXW 0.8747
145 JU2 0.8743
146 X0T 0.8743
147 CGW 0.8743
148 ARP 0.8742
149 4V6 0.8742
150 JVN 0.8739
151 M4B 0.8737
152 GOX 0.8737
153 PMP 0.8734
154 YX1 0.8734
155 6VD 0.8729
156 GNM 0.8727
157 UQ1 0.8723
158 PVQ 0.8721
159 N2M 0.8721
160 94B 0.8718
161 PQZ 0.8717
162 NSG 0.8717
163 MMA 0.8716
164 3XR 0.8715
165 PYU 0.8710
166 GYP 0.8710
167 7MX 0.8709
168 GNY 0.8708
169 PVK 0.8708
170 OUB 0.8708
171 OA3 0.8707
172 XFE 0.8701
173 JVS 0.8700
174 G3F 0.8698
175 AEZ 0.8698
176 3N1 0.8694
177 0FK 0.8692
178 GT0 0.8691
179 BGC 0.8691
180 CR1 0.8691
181 1HN 0.8690
182 MFZ 0.8682
183 BHS 0.8674
184 CIP 0.8673
185 JYB 0.8672
186 1U6 0.8671
187 CPW 0.8665
188 9GP 0.8663
189 SIZ 0.8663
190 KIF 0.8662
191 YKG 0.8661
192 NHG 0.8660
193 VC2 0.8656
194 K68 0.8654
195 LGC 0.8653
196 3VX 0.8653
197 KLK 0.8653
198 948 0.8641
199 GTV 0.8640
200 06B 0.8639
201 CDG 0.8638
202 3MG 0.8634
203 1BW 0.8631
204 PXP 0.8624
205 3JM 0.8622
206 CKX 0.8620
207 C93 0.8620
208 XJE 0.8616
209 NHT 0.8608
210 KP2 0.8608
211 2EC 0.8608
212 2GS 0.8605
213 IKM 0.8601
214 IAC 0.8601
215 86L 0.8598
216 NLA 0.8598
217 5OF 0.8594
218 MA3 0.8591
219 8S0 0.8588
220 209 0.8583
221 RGY 0.8583
222 6HP 0.8582
223 4AN 0.8573
224 NZ9 0.8565
225 3CU 0.8560
226 S7B 0.8558
227 JY2 0.8545
228 0J5 0.8544
229 3RI 0.8542
230 4XS 0.8541
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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