Receptor
PDB id Resolution Class Description Source Keywords
2wzi 1.9 Å EC: 3.2.1.52 BTGH84 D243N IN COMPLEX WITH 5F-OXAZOLINE BACTEROIDES THETAIOTAOMICRON VPI-5482 GLYCOSIDE HYDROLASE HYDROLASE INHIBITOR GLYCOSIDASE
Ref.: VISUALIZING THE REACTION COORDINATE OF AN O-GLCNAC HYDROLASE J.AM.CHEM.SOC. V. 132 1807 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5FN A:1719;
B:1721;
 Valid;
Valid;
 none;
none;
 submit data
221.183 C8 H12 F N O5 CC1=N...
CA A:1717;
B:1718;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
GOL A:1716;
A:1718;
A:1720;
B:1716;
B:1717;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NA B:1719;
B:1720;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
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: 5FN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5FN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5FN; Similar ligands found: 193
No: Ligand Similarity coefficient
1 NGO 0.9712
2 NGT 0.9653
3 NGW 0.9596
4 GC3 0.9492
5 NSG 0.9356
6 TNX 0.9329
7 GNL 0.9270
8 URC 0.9270
9 7MK 0.9210
10 LTM 0.9181
11 HQD 0.9174
12 CTS 0.9174
13 NHT 0.9174
14 GDL 0.9173
15 NAG 0.9168
16 MS9 0.9087
17 2ZQ 0.9085
18 GLC 0.9067
19 X09 0.9065
20 FRU 0.9064
21 NDG 0.9060
22 XX3 0.9051
23 091 0.9038
24 4ME 0.9038
25 G1P 0.9035
26 NOJ 0.9033
27 FLC 0.9024
28 3CU 0.9020
29 NOK 0.9018
30 9PY 0.9017
31 4HC 0.9016
32 MBG 0.9011
33 GLA 0.9011
34 GC2 0.9008
35 Z5P 0.9003
36 BDP 0.9000
37 NB1 0.9000
38 JTH 0.8998
39 JVN 0.8991
40 GAL 0.8988
41 ZPF 0.8986
42 CIT 0.8968
43 BEU 0.8968
44 M1Q 0.8966
45 X05 0.8962
46 OA3 0.8962
47 SRO 0.8951
48 67X 0.8945
49 GCU 0.8945
50 2H5 0.8945
51 GYP 0.8939
52 FX1 0.8938
53 MMA 0.8934
54 ASO 0.8934
55 ASC 0.8930
56 J9W 0.8929
57 NGA 0.8928
58 293 0.8927
59 BGC 0.8919
60 BCU 0.8919
61 AFR 0.8917
62 G2F 0.8917
63 CIP 0.8917
64 BMA 0.8916
65 GLF 0.8915
66 LT3 0.8915
67 2FG 0.8914
68 PA1 0.8911
69 ZZZ 0.8909
70 F34 0.8904
71 IFG 0.8899
72 KIB 0.8890
73 3MG 0.8885
74 LOG 0.8879
75 SOE 0.8871
76 OMD 0.8871
77 EPR 0.8869
78 2C2 0.8869
79 149 0.8868
80 6VD 0.8867
81 GTR 0.8867
82 R1P 0.8864
83 LCN 0.8857
84 MO8 0.8855
85 HA5 0.8854
86 G3F 0.8847
87 948 0.8845
88 LGC 0.8845
89 2FY 0.8842
90 GCV 0.8840
91 EMZ 0.8837
92 ISD 0.8836
93 GLG 0.8834
94 1GN 0.8832
95 94E 0.8829
96 PXL 0.8824
97 8ZE 0.8822
98 7D2 0.8821
99 YIO 0.8818
100 94B 0.8816
101 NCT 0.8815
102 GCS 0.8813
103 0LH 0.8809
104 GCO 0.8808
105 9R5 0.8807
106 5WY 0.8806
107 39U 0.8805
108 OTD 0.8802
109 44V 0.8802
110 MT5 0.8800
111 4TE 0.8797
112 GLT 0.8797
113 6ME 0.8785
114 B55 0.8785
115 JV4 0.8784
116 0JD 0.8778
117 RPQ 0.8771
118 5GU 0.8766
119 ATH 0.8759
120 BM3 0.8758
121 CKU 0.8757
122 CTL 0.8756
123 0N7 0.8754
124 SWA 0.8753
125 3DM 0.8748
126 XAZ 0.8740
127 CN0 0.8739
128 ICT 0.8731
129 TVP 0.8728
130 1U6 0.8727
131 KBG 0.8726
132 HHT 0.8726
133 GLO 0.8724
134 3RI 0.8723
135 XYH 0.8722
136 EVA 0.8722
137 MNM 0.8720
138 AZ9 0.8718
139 329 0.8718
140 BDF 0.8716
141 QUS 0.8715
142 H7Y 0.8714
143 FIX 0.8713
144 GCB 0.8710
145 DGJ 0.8710
146 NOY 0.8704
147 Q24 0.8692
148 GFP 0.8691
149 GPM 0.8689
150 AIN 0.8688
151 CGB 0.8686
152 PXM 0.8686
153 HA7 0.8681
154 BTY 0.8673
155 IFL 0.8673
156 HDL 0.8669
157 4HM 0.8668
158 QBK 0.8667
159 5JQ 0.8666
160 F6P 0.8657
161 FUD 0.8657
162 BBK 0.8651
163 2EC 0.8649
164 XXP 0.8648
165 KIF 0.8646
166 ZXD 0.8638
167 HQ9 0.8635
168 B0D 0.8631
169 GAF 0.8630
170 A2G 0.8625
171 ENL 0.8624
172 MFU 0.8622
173 REL 0.8616
174 3BU 0.8616
175 75K 0.8609
176 FHN 0.8605
177 60Q 0.8604
178 8VE 0.8603
179 PE0 0.8601
180 AZ8 0.8594
181 0FN 0.8590
182 KIA 0.8587
183 8TW 0.8582
184 DIE 0.8578
185 SLC 0.8570
186 KDG 0.8556
187 AQO 0.8555
188 MIC 0.8555
189 EA1 0.8554
190 MEW 0.8528
191 PQK 0.8525
192 L5E 0.8524
193 E1P 0.8518
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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