Receptor
PDB id Resolution Class Description Source Keywords
2J7F 2.28 Å EC: 3.2.1.21 BETA-GLUCOSIDASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE THERMOTOGA MARITIMA FAMILY 1 HYDROLASE INHIBITOR GLYCOSIDASE POLYSACCHARIDE DEGRADATION TRANSITION STATE MIMIC CARBOHYDRATE METABOLISM GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION
Ref.: GLYCOSIDASE INHIBITION: AN ASSESSMENT OF THE BINDING OF 18 PUTATIVE TRANSITION-STATE MIMICS. J.AM.CHEM.SOC. V. 129 2345 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1447;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA B:1447;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GI3 A:1446;
B:1446;
Valid;
Valid;
none;
none;
Kd = 445 nM
245.209 C9 H13 N2 O6 c1c([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CET 1.97 Å EC: 3.2.1.21 BETA-GLUCOSIDASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE THERMOTOGA MARITIMA GLYCOSIDE HYDROLASE INHIBITOR TRANSITION STATE MIMIC FAMILY 1 PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
2 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
3 2J7H Kd = 65 nM AZF C5 H12 N2 O3 C1[C@H]([C....
4 2J7D Kd = 74 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
5 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
6 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
7 2J79 Kd = 1.1 uM GTL C6 H12 N2 O5 C([C@@H]1[....
8 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
9 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
10 2VRJ Kd = 0.5 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
11 2J7F Kd = 445 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
12 2J77 Kd = 12.9 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 5OSS Kd = 28.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
14 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
15 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
16 2J7G Kd = 100 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
17 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
18 2WC4 Kd = 5.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
19 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
20 1OIF Ka = 51450000 M^-1 IFM C6 H13 N O3 C1[C@@H]([....
21 2CES Kd = 56 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
22 2J7E Kd = 48 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
23 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
24 1OIM Ka = 210000 M^-1 NOJ C6 H13 N O4 C1[C@@H]([....
25 2CET Kd = 9.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
26 2J7B Kd = 240 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
2 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
3 2J7H Kd = 65 nM AZF C5 H12 N2 O3 C1[C@H]([C....
4 2J7D Kd = 74 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
5 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
6 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
7 2J79 Kd = 1.1 uM GTL C6 H12 N2 O5 C([C@@H]1[....
8 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
9 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
10 2VRJ Kd = 0.5 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
11 2J7F Kd = 445 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
12 2J77 Kd = 12.9 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 5OSS Kd = 28.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
14 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
15 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
16 2J7G Kd = 100 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
17 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
18 2WC4 Kd = 5.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
19 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
20 1OIF Ka = 51450000 M^-1 IFM C6 H13 N O3 C1[C@@H]([....
21 2CES Kd = 56 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
22 2J7E Kd = 48 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
23 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
24 1OIM Ka = 210000 M^-1 NOJ C6 H13 N O4 C1[C@@H]([....
25 2CET Kd = 9.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
26 2J7B Kd = 240 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W9D ic50 = 0.58 mM SEH C10 H13 N O4 S2 CCS/C(=NOS....
2 1W9B ic50 = 0.99 mM CGT C15 H21 N O8 S2 c1ccc(cc1)....
3 1E6Q Ki = 0.7 mM NTZ C6 H10 N4 O4 C([C@@H]1[....
4 1E70 - G2F C6 H11 F O5 C([C@@H]1[....
5 1E71 - ASC C6 H8 O6 C([C@@H]([....
6 2WXD ic50 = 3.3 uM E18 C12 H18 N2 O4 S2 CN(C)CCS/C....
7 1E72 Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
8 1E6X - LGC C6 H10 O6 C([C@@H]1[....
9 1E73 - ASC C6 H8 O6 C([C@@H]([....
10 1E6S Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
11 1BGG - GCO C6 H12 O7 C([C@H]([C....
12 6R4K Ki = 51 uM JSK C17 H25 N7 O4 [H]/N=N/NC....
13 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
14 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
15 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
16 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
17 5OKK - BGP C6 H13 O9 P C([C@@H]1[....
18 5OKE - BG6 C6 H13 O9 P C([C@@H]1[....
19 5OKR - BG6 C6 H13 O9 P C([C@@H]1[....
20 5OKG - BG6 C6 H13 O9 P C([C@@H]1[....
21 5OKQ - BGP C6 H13 O9 P C([C@@H]1[....
22 5OKS - BG6 C6 H13 O9 P C([C@@H]1[....
23 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
24 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
25 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
26 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
27 4IPN - SGC RTG n/a n/a
28 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
29 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
30 2J7H Kd = 65 nM AZF C5 H12 N2 O3 C1[C@H]([C....
31 2J7D Kd = 74 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
32 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
33 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
34 2J79 Kd = 1.1 uM GTL C6 H12 N2 O5 C([C@@H]1[....
35 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
36 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
37 2VRJ Kd = 0.5 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
38 2J7F Kd = 445 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
39 2J77 Kd = 12.9 uM NOJ C6 H13 N O4 C1[C@@H]([....
40 5OSS Kd = 28.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
41 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
42 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
43 2J7G Kd = 100 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
44 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
45 2WC4 Kd = 5.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
46 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
47 1OIF Ka = 51450000 M^-1 IFM C6 H13 N O3 C1[C@@H]([....
48 2CES Kd = 56 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
49 2J7E Kd = 48 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
50 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
51 1OIM Ka = 210000 M^-1 NOJ C6 H13 N O4 C1[C@@H]([....
52 2CET Kd = 9.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
53 2J7B Kd = 240 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
54 4JIE - BMA C6 H12 O6 C([C@@H]1[....
55 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
56 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
57 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
58 3AIS - HBK BGC n/a n/a
59 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
60 4PTX - BGC C6 H12 O6 C([C@@H]1[....
61 4PTV - SGC BGC n/a n/a
62 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
63 6RJM - GLC C6 H12 O6 C([C@@H]1[....
64 6RK2 - 6GR C13 H16 O8 c1ccc(c(c1....
65 6RJO - SA0 C13 H18 O7 c1ccc(c(c1....
66 5AYI - BGC C6 H12 O6 C([C@@H]1[....
67 1E56 - BGC HBO n/a n/a
68 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
69 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
70 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
71 1H49 - HBO BGC n/a n/a
72 5GNX - BGC C6 H12 O6 C([C@@H]1[....
73 5GNY - BGC C6 H12 O6 C([C@@H]1[....
74 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
75 2E40 - LGC C6 H10 O6 C([C@@H]1[....
76 3F5K Ki = 0.024 mM BGC BGC BGC BGC BGC n/a n/a
77 7BZM - GIM C8 H13 N2 O4 c1c[n+]2c(....
78 4QLL Ka = 2400 M^-1 BGC BGC BGC BGC n/a n/a
79 4QLJ - BGC BGC BGC BGC n/a n/a
80 3F5J Ki = 0.052 mM BGC BGC BGC BGC n/a n/a
81 4QLK Ka = 1800 M^-1 BGC BGC BGC BGC n/a n/a
82 3F5L Ki = 0.191 mM BGC BGC n/a n/a
83 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
84 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
85 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
86 5YIF - 8VR C9 H14 O8 C[C@]1(OC[....
87 1V03 - BGC CCN IPH n/a n/a
88 2O9T - BGC C6 H12 O6 C([C@@H]1[....
89 2O9R Ki = 21 mM SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GI3; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GI3 1 1
2 GI4 0.592593 0.963636
3 GI2 0.516667 0.883333
4 GI1 0.45 0.912281
5 PGI 0.421875 0.877193
Similar Ligands (3D)
Ligand no: 1; Ligand: GI3; Similar ligands found: 257
No: Ligand Similarity coefficient
1 K25 0.9617
2 4KL 0.9377
3 UXH 0.9318
4 V1T 0.9298
5 96U 0.9227
6 K37 0.9215
7 DNA 0.9205
8 X04 0.9198
9 1QV 0.9185
10 2JK 0.9177
11 G1P 0.9165
12 UFO 0.9159
13 CR1 0.9153
14 H5B 0.9150
15 PXP 0.9142
16 HHS 0.9142
17 96R 0.9141
18 PLP 0.9140
19 K32 0.9132
20 PMP 0.9127
21 K44 0.9125
22 F5C 0.9113
23 3RI 0.9100
24 2GQ 0.9097
25 NBV 0.9086
26 SYR 0.9083
27 NPL 0.9077
28 DNC 0.9070
29 KIF 0.9062
30 KTW 0.9059
31 209 0.9058
32 ESI 0.9057
33 AMR 0.9048
34 68A 0.9047
35 E1K 0.9044
36 TQU 0.9038
37 KLK 0.9034
38 H33 0.9034
39 8MO 0.9034
40 S7B 0.9022
41 8NX 0.9022
42 JR2 0.9018
43 CKX 0.9014
44 1X8 0.8998
45 3Y7 0.8996
46 CKA 0.8991
47 G6P 0.8984
48 P0P 0.8983
49 GT1 0.8981
50 7I2 0.8964
51 4R1 0.8963
52 HBO 0.8961
53 XFE 0.8961
54 IPT 0.8957
55 NBG 0.8951
56 KYA 0.8943
57 M6P 0.8937
58 0FK 0.8933
59 A1Y 0.8929
60 HHR 0.8928
61 WUB 0.8925
62 BG6 0.8923
63 GLP 0.8919
64 2AN 0.8919
65 5V7 0.8918
66 54X 0.8915
67 K3Q 0.8910
68 4NO 0.8903
69 2K8 0.8903
70 BGU 0.8903
71 GHM 0.8897
72 PH2 0.8897
73 JP2 0.8891
74 8G6 0.8889
75 9OF 0.8878
76 344 0.8875
77 TWO 0.8875
78 JF1 0.8874
79 AC2 0.8864
80 B56 0.8859
81 SG2 0.8857
82 ARP 0.8855
83 CHQ 0.8854
84 K22 0.8849
85 FF2 0.8846
86 APS 0.8840
87 DXK 0.8837
88 IDD 0.8835
89 OSB 0.8833
90 8W9 0.8832
91 ZYQ 0.8820
92 JTA 0.8816
93 DK1 0.8814
94 GNV 0.8814
95 IBM 0.8811
96 QMS 0.8811
97 P4L 0.8809
98 ST1 0.8805
99 8XQ 0.8802
100 4BY 0.8801
101 FLV 0.8801
102 22L 0.8797
103 MFR 0.8794
104 UAN 0.8793
105 BA5 0.8792
106 IL5 0.8791
107 3ZB 0.8789
108 5VJ 0.8787
109 5NN 0.8787
110 GIM 0.8783
111 D6G 0.8783
112 2FQ 0.8781
113 3GX 0.8779
114 LIP 0.8779
115 4V6 0.8775
116 FDR 0.8775
117 9AP 0.8772
118 EMZ 0.8772
119 EXD 0.8772
120 KF5 0.8769
121 LDR 0.8767
122 ZME 0.8762
123 KG1 0.8760
124 X0T 0.8759
125 BGP 0.8757
126 N7I 0.8755
127 QX4 0.8753
128 NAG 0.8752
129 537 0.8749
130 IPD 0.8749
131 NDG 0.8748
132 GZV 0.8747
133 92P 0.8746
134 TNF 0.8744
135 KDN 0.8742
136 M6D 0.8738
137 0W1 0.8738
138 CGW 0.8737
139 RH1 0.8735
140 P9I 0.8730
141 CKU 0.8729
142 THA 0.8729
143 F40 0.8726
144 STT 0.8725
145 URC 0.8723
146 XM5 0.8723
147 SQP 0.8720
148 8HC 0.8719
149 MUR 0.8719
150 20J 0.8718
151 5TY 0.8715
152 AEZ 0.8712
153 LP8 0.8712
154 DQU 0.8711
155 9GP 0.8711
156 2CZ 0.8711
157 BY5 0.8708
158 PVQ 0.8708
159 7MX 0.8708
160 N2M 0.8707
161 582 0.8704
162 8TX 0.8703
163 DRG 0.8702
164 C9E 0.8702
165 0FR 0.8702
166 S60 0.8698
167 ZYR 0.8696
168 CPW 0.8696
169 878 0.8694
170 774 0.8694
171 NTZ 0.8693
172 K68 0.8693
173 8WT 0.8691
174 OUB 0.8688
175 JF2 0.8688
176 5WT 0.8688
177 5OF 0.8687
178 6VD 0.8685
179 PVK 0.8684
180 Q71 0.8682
181 GNM 0.8681
182 6QF 0.8679
183 HBI 0.8677
184 HTP 0.8672
185 B23 0.8669
186 7L4 0.8667
187 SYA 0.8663
188 5P3 0.8663
189 PLR 0.8662
190 MOK 0.8662
191 363 0.8658
192 56N 0.8657
193 ALR 0.8655
194 61M 0.8653
195 7FF 0.8652
196 O2Y 0.8650
197 ZSP 0.8650
198 55D 0.8648
199 PTS 0.8647
200 28N 0.8645
201 A6P 0.8643
202 E7S 0.8636
203 B61 0.8636
204 HQD 0.8633
205 LI6 0.8630
206 8WZ 0.8629
207 R6T 0.8627
208 3DT 0.8627
209 H4B 0.8625
210 4ME 0.8625
211 KFN 0.8625
212 JVQ 0.8625
213 3J8 0.8622
214 BPY 0.8619
215 C8O 0.8616
216 B2E 0.8616
217 KP2 0.8615
218 M3Q 0.8614
219 ANC 0.8614
220 3VX 0.8611
221 GOX 0.8611
222 GF4 0.8610
223 KW8 0.8603
224 LZB 0.8601
225 1A7 0.8598
226 AA 0.8597
227 R9Y 0.8596
228 57O 0.8595
229 ZHA 0.8587
230 N91 0.8586
231 57D 0.8585
232 9ZE 0.8584
233 SNY 0.8583
234 S3C 0.8579
235 HPT 0.8579
236 AY4 0.8578
237 NRA 0.8571
238 KWH 0.8570
239 ANF 0.8569
240 IOP 0.8569
241 5GL 0.8568
242 GNY 0.8566
243 YE7 0.8566
244 49N 0.8564
245 L07 0.8564
246 7M6 0.8561
247 BK9 0.8560
248 TNL 0.8557
249 RVE 0.8552
250 GDL 0.8551
251 BIO 0.8551
252 NGO 0.8550
253 CP6 0.8531
254 DNF 0.8528
255 L46 0.8528
256 7WR 0.8527
257 NLA 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CET; Ligand: PGI; 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: 2cet.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CET; Ligand: PGI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2cet.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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