Receptor
PDB id Resolution Class Description Source Keywords
2j7d 2.24 Å EC: 3.2.1.21 BETA-GLUCOSIDASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH METHOXYCARBONYL-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...
GI1 A:1446;
B:1446;
 Valid;
Valid;
 none;
none;
 Kd = 74 nM
261.252 C10 H17 N2 O6 CO[C@...
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: GI1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GI1 1 1
2 GI2 0.454545 0.933333
3 GI3 0.45 0.912281
4 GI4 0.421875 0.881356
Similar Ligands (3D)
Ligand no: 1; Ligand: GI1; Similar ligands found: 196
No: Ligand Similarity coefficient
1 K25 0.9532
2 2JK 0.9388
3 1QV 0.9352
4 PLP 0.9258
5 V1T 0.9197
6 IDD 0.9197
7 UXH 0.9191
8 2GQ 0.9166
9 CR1 0.9153
10 NPL 0.9153
11 X04 0.9152
12 AMR 0.9146
13 PMP 0.9131
14 5V7 0.9122
15 F5C 0.9119
16 K37 0.9106
17 96R 0.9095
18 PXP 0.9084
19 L3L 0.9082
20 FF2 0.9082
21 6HP 0.9080
22 MFR 0.9070
23 K44 0.9066
24 3GX 0.9064
25 P0P 0.9045
26 G6P 0.9027
27 MBP 0.9020
28 4KL 0.9020
29 5NN 0.9011
30 B21 0.9010
31 GT1 0.9007
32 5WT 0.9001
33 RUG 0.9000
34 B2E 0.8999
35 NBG 0.8992
36 9OF 0.8991
37 64F 0.8990
38 2AN 0.8985
39 5XL 0.8982
40 7I2 0.8981
41 SYR 0.8978
42 CHQ 0.8973
43 HHS 0.8968
44 C09 0.8958
45 AZC 0.8956
46 4GP 0.8954
47 G1P 0.8953
48 56N 0.8948
49 68A 0.8947
50 BG6 0.8945
51 WUB 0.8943
52 XFE 0.8940
53 H5B 0.8937
54 6GP 0.8936
55 7NU 0.8932
56 9GP 0.8930
57 1X8 0.8921
58 3Y7 0.8920
59 HBO 0.8920
60 4R1 0.8919
61 OX2 0.8917
62 X0T 0.8909
63 WLH 0.8905
64 SG2 0.8905
65 KYA 0.8903
66 BDI 0.8902
67 DNA 0.8901
68 UAY 0.8897
69 JVQ 0.8889
70 GLP 0.8888
71 KTW 0.8878
72 M6P 0.8866
73 UFO 0.8863
74 0FK 0.8857
75 GZV 0.8856
76 NBV 0.8856
77 LP8 0.8853
78 JR2 0.8852
79 A1Y 0.8845
80 8NX 0.8842
81 8MO 0.8839
82 3DT 0.8837
83 NTF 0.8834
84 C9M 0.8834
85 OSB 0.8834
86 AKD 0.8829
87 H4B 0.8819
88 54X 0.8818
89 HMD 0.8812
90 KF5 0.8806
91 UQ1 0.8801
92 L07 0.8800
93 4AB 0.8797
94 HBI 0.8795
95 H2B 0.8795
96 TQU 0.8795
97 KLK 0.8793
98 D87 0.8791
99 N2M 0.8788
100 ZYV 0.8786
101 CL9 0.8786
102 P83 0.8781
103 YO5 0.8774
104 3RI 0.8771
105 4KR 0.8771
106 QZ8 0.8769
107 ZYQ 0.8763
108 DK1 0.8754
109 GNV 0.8754
110 PLR 0.8752
111 BIO 0.8751
112 ZME 0.8749
113 BGP 0.8749
114 2K8 0.8745
115 B61 0.8744
116 Q5M 0.8741
117 78P 0.8741
118 IL5 0.8740
119 IBM 0.8739
120 ZSP 0.8737
121 ARP 0.8736
122 D80 0.8733
123 QMS 0.8733
124 5WS 0.8732
125 XG1 0.8724
126 MUR 0.8724
127 IPD 0.8723
128 LIP 0.8722
129 M6D 0.8722
130 D6G 0.8711
131 GNG 0.8706
132 NHT 0.8697
133 PH2 0.8696
134 GA2 0.8695
135 NW1 0.8694
136 GL6 0.8692
137 QUB 0.8691
138 4MX 0.8690
139 HA6 0.8690
140 3D1 0.8687
141 AJD 0.8686
142 MXD 0.8685
143 5OF 0.8684
144 JTA 0.8684
145 HHR 0.8679
146 DL6 0.8674
147 M02 0.8674
148 209 0.8674
149 CC5 0.8674
150 0J5 0.8673
151 KG1 0.8670
152 3LJ 0.8668
153 DBQ 0.8667
154 H33 0.8663
155 AC2 0.8654
156 5E4 0.8654
157 B56 0.8653
158 STT 0.8651
159 THM 0.8650
160 MHR 0.8649
161 O82 0.8649
162 M01 0.8648
163 CTE 0.8644
164 CX4 0.8635
165 8MP 0.8628
166 BY5 0.8625
167 5WM 0.8623
168 NEO 0.8622
169 8W9 0.8617
170 SJK 0.8617
171 EXD 0.8610
172 CPW 0.8603
173 2LX 0.8600
174 3L1 0.8600
175 3AK 0.8590
176 ZIP 0.8589
177 HJB 0.8588
178 MG7 0.8586
179 KYN 0.8585
180 CKX 0.8581
181 BQ2 0.8578
182 GHM 0.8578
183 5ER 0.8577
184 NEU 0.8571
185 4NO 0.8569
186 UN4 0.8564
187 EY2 0.8559
188 67Y 0.8553
189 PVQ 0.8553
190 344 0.8549
191 4B0 0.8542
192 CGW 0.8542
193 1Q4 0.8532
194 SLY 0.8522
195 FSU 0.8521
196 PVK 0.8518
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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