Receptor
PDB id Resolution Class Description Source Keywords
2W67 2.25 Å EC: 3.2.1.52 BTGH84 IN COMPLEX WITH FMA34 BACTEROIDES THETAIOTAOMICRON VPI-5482 GLYCOSIDE HYDROLASE COMPLEX HYDROLASE INHIBITOR GLYCOSID
Ref.: MOLECULAR BASIS FOR INHIBITION OF GH84 GLYCOSIDE HY BY SUBSTITUTED AZEPANES: CONFORMATIONAL FLEXIBILITY PROBING OF SUBSTRATE DISTORTION. J.AM.CHEM.SOC. V. 131 5390 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1718;
B:1590;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
F34 A:1716;
B:1589;
Valid;
Valid;
none;
none;
Ki = 11 uM
204.224 C8 H16 N2 O4 CC(=O...
GOL A:1717;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(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 (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: F34; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2CZ 1 1
2 F34 1 1
3 8MP 0.595745 0.877551
4 NOK 0.510638 0.836735
5 DJN 0.510638 0.836735
Similar Ligands (3D)
Ligand no: 1; Ligand: F34; Similar ligands found: 195
No: Ligand Similarity coefficient
1 57O 0.9501
2 NDG 0.9439
3 BEU 0.9429
4 NAG 0.9422
5 LTM 0.9407
6 GDL 0.9356
7 HQ6 0.9276
8 A2G 0.9266
9 9KH 0.9262
10 327 0.9221
11 289 0.9180
12 LOG 0.9173
13 CIP 0.9158
14 TNX 0.9152
15 GC2 0.9149
16 NGA 0.9145
17 MAN 0.9143
18 NGW 0.9132
19 NGT 0.9132
20 IFG 0.9108
21 15N 0.9107
22 KG1 0.9102
23 GCU 0.9091
24 BGC 0.9065
25 NGO 0.9063
26 LGC 0.9061
27 BM3 0.9050
28 9PY 0.9050
29 BMA 0.9045
30 2CL 0.9039
31 P7Y 0.9036
32 293 0.9032
33 GCB 0.9029
34 G6P 0.9024
35 LYL 0.9008
36 NBG 0.9006
37 GLC 0.9004
38 BBK 0.9001
39 NOJ 0.8991
40 K3Q 0.8986
41 NLA 0.8977
42 AFR 0.8973
43 IBM 0.8968
44 F5C 0.8968
45 KBG 0.8964
46 EMZ 0.8962
47 GC3 0.8960
48 MNM 0.8960
49 2FG 0.8958
50 61M 0.8958
51 948 0.8957
52 GAL 0.8956
53 DMJ 0.8955
54 HPT 0.8951
55 PLP 0.8947
56 X04 0.8946
57 IAC 0.8941
58 149 0.8941
59 6FZ 0.8938
60 OMD 0.8924
61 STT 0.8922
62 15L 0.8920
63 GLA 0.8918
64 NVU 0.8915
65 M6P 0.8915
66 ASO 0.8914
67 IOS 0.8913
68 EPR 0.8912
69 3RI 0.8907
70 5FN 0.8904
71 IFL 0.8903
72 BDF 0.8903
73 XYH 0.8898
74 ICB 0.8893
75 PA1 0.8892
76 LCN 0.8891
77 TAG 0.8891
78 CLU 0.8881
79 PMP 0.8880
80 TL6 0.8880
81 BG6 0.8878
82 F06 0.8877
83 6DP 0.8875
84 GNL 0.8872
85 FWD 0.8867
86 SOE 0.8867
87 KTA 0.8865
88 MQB 0.8863
89 TFU 0.8860
90 TLM 0.8858
91 5OF 0.8858
92 94B 0.8851
93 X1P 0.8846
94 G3F 0.8839
95 HHT 0.8839
96 S3C 0.8839
97 QIC 0.8835
98 S24 0.8834
99 MAG 0.8833
100 QM1 0.8831
101 BNX 0.8829
102 TSR 0.8826
103 6HP 0.8820
104 PRZ 0.8813
105 R2P 0.8811
106 GZL 0.8810
107 NFM 0.8809
108 MIG 0.8808
109 HWD 0.8807
110 G2F 0.8807
111 GZQ 0.8806
112 HQ9 0.8796
113 ZON 0.8795
114 3LJ 0.8792
115 NOY 0.8790
116 RAT 0.8789
117 ZZZ 0.8785
118 GLP 0.8785
119 GLF 0.8784
120 JWB 0.8784
121 CBF 0.8782
122 0LH 0.8775
123 MP5 0.8773
124 CWD 0.8769
125 NCV 0.8768
126 ZPF 0.8767
127 B0D 0.8766
128 R9S 0.8766
129 NSG 0.8764
130 8S0 0.8763
131 67Y 0.8757
132 7A2 0.8752
133 LKA 0.8752
134 0JD 0.8745
135 SLC 0.8745
136 H62 0.8739
137 GLT 0.8738
138 L21 0.8737
139 IOP 0.8728
140 HA5 0.8728
141 7QS 0.8726
142 DHS 0.8724
143 GPM 0.8718
144 PYU 0.8718
145 9FQ 0.8715
146 QMS 0.8715
147 KP6 0.8713
148 GLG 0.8713
149 FRU 0.8711
150 94E 0.8709
151 CIT 0.8708
152 GLO 0.8707
153 92K 0.8705
154 2L3 0.8698
155 15A 0.8698
156 YO5 0.8697
157 AMQ 0.8696
158 G1P 0.8696
159 SBK 0.8695
160 JZ4 0.8691
161 23J 0.8691
162 SFU 0.8688
163 OHP 0.8686
164 BWD 0.8686
165 AM1 0.8680
166 BCU 0.8679
167 790 0.8678
168 ASC 0.8671
169 ISD 0.8665
170 M3S 0.8662
171 MFU 0.8655
172 FA6 0.8653
173 IT9 0.8649
174 GTC 0.8648
175 NZ9 0.8647
176 FLC 0.8647
177 DTR 0.8643
178 261 0.8635
179 2LB 0.8620
180 GF1 0.8620
181 H6B 0.8619
182 W81 0.8617
183 CTS 0.8614
184 ARW 0.8604
185 7A8 0.8596
186 NBV 0.8596
187 SDD 0.8585
188 S3B 0.8580
189 ARP 0.8577
190 NHT 0.8576
191 ABF 0.8576
192 9BF 0.8567
193 GT0 0.8559
194 CPW 0.8555
195 K2P 0.8527
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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