Receptor
PDB id Resolution Class Description Source Keywords
3CTT 2.1 Å EC: 3.2.1.20 CRYSTAL COMPLEX OF N-TERMINAL HUMAN MALTASE-GLUCOAMYLASE WIT CASUARINE HOMO SAPIENS GLYCOSYL HYDROLASE FAMILY 31 ALPHA-GLUCOSIDASE GLYCOPROTEIGLYCOSIDASE MEMBRANE MULTIFUNCTIONAL ENZYME SIGNAL-ANCHOSULFATION TRANSMEMBRANE HYDROLASE
Ref.: TOTAL SYNTHESES OF CASUARINE AND ITS 6-O-ALPHA-GLUC COMPLEMENTARY INHIBITION TOWARDS GLYCOSIDE HYDROLAS GH31 AND GH37 FAMILIES CHEMISTRY V. 15 1627 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3CU A:1001;
 Valid;
 none;
 Ki = 0.45 uM
205.208 C8 H15 N O5 C1[C@...
GOL A:3001;
A:3002;
A:3003;
A:3004;
A:3005;
A:3006;
A:3007;
A:3008;
A:3009;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG A:2001;
A:2002;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:4001;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3L4U 1.9 Å EC: 3.2.1.20 CRYSTAL COMPLEX OF N-TERMINAL HUMAN MALTASE-GLUCOAMYLASE WIT SULFONATED KOTALANOL HOMO SAPIENS GLYCOSIDE HYDROLASE FAMILY 31 CELL MEMBRANE DISULFIDE BONDGLYCOPROTEIN GLYCOSIDASE HYDROLASE MEMBRANE MULTIFUNCTIENZYME POLYMORPHISM SIGNAL-ANCHOR SULFATION TRANSMEMBRA
Ref.: NEW GLUCOSIDASE INHIBITORS FROM AN AYURVEDIC HERBAL TREATMENT FOR TYPE 2 DIABETES: STRUCTURES AND INHIB HUMAN INTESTINAL MALTASE-GLUCOAMYLASE WITH COMPOUND SALACIA RETICULATA. BIOCHEMISTRY V. 49 443 2010
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3L4W Ki = 1 uM MIG C8 H17 N O5 C1[C@@H]([....
2 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1[C@H]([C....
3 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1[C@H]([C....
4 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1[C@@H]([....
5 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1[C@H]([C....
6 2QMJ Ki = 62 uM GLC GLC AC1 n/a n/a
7 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1[C@H]([C....
8 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1[C@H]([C....
9 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1[C@H]([C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3L4W Ki = 1 uM MIG C8 H17 N O5 C1[C@@H]([....
2 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1[C@H]([C....
3 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1[C@H]([C....
4 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1[C@@H]([....
5 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1[C@H]([C....
6 2QMJ Ki = 62 uM GLC GLC AC1 n/a n/a
7 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1[C@H]([C....
8 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1[C@H]([C....
9 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1[C@H]([C....
10 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1[C@H]([C....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3W37 - GLC GLC AC1 n/a n/a
2 3WEO Ki = 0.888 uM GLC GLC GLC GLC GLC GLC AC1 n/a n/a
3 3WEL Ki = 2.66 uM GLC GLC GLC AC1 n/a n/a
4 3L4W Ki = 1 uM MIG C8 H17 N O5 C1[C@@H]([....
5 3L4X Ki = 0.13 uM NR3 C12 H24 O12 S2 C1[C@H]([C....
6 3L4Y Ki = 0.1 uM NR4 C12 H24 O12 S2 C1[C@H]([C....
7 3CTT Ki = 0.45 uM 3CU C8 H15 N O5 C1[C@@H]([....
8 3L4V Ki = 0.19 uM KTL C12 H24 O12 S2 C1[C@H]([C....
9 2QMJ Ki = 62 uM GLC GLC AC1 n/a n/a
10 3L4T Ki = 3.8 uM BJ1 C10 H20 O10 S2 C1[C@H]([C....
11 3L4U Ki = 0.03 uM DSK C12 H25 O9 S C1[C@H]([C....
12 3L4Z Ki = 0.19 uM SSD C9 H18 O9 S2 C1[C@H]([C....
13 5NN4 Kd = 11.57 mM SC2 C5 H9 N O3 S CC(=O)N[C@....
14 5NN8 - GLC GLC AC1 n/a n/a
15 5NN6 Ki = 3 uM MIG C8 H17 N O5 C1[C@@H]([....
16 5NN5 Ki = 3.4 uM NOJ C6 H13 N O4 C1[C@@H]([....
17 3LPP Ki = 0.6 uM KTL C12 H24 O12 S2 C1[C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3CU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3CU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3CU; Similar ligands found: 185
No: Ligand Similarity coefficient
1 ASC 0.9357
2 BGC 0.9345
3 X09 0.9337
4 HLZ 0.9335
5 CTS 0.9333
6 NGO 0.9268
7 GLC 0.9246
8 B62 0.9244
9 GYP 0.9233
10 BDP 0.9206
11 GLG 0.9195
12 G3F 0.9170
13 MT5 0.9167
14 DBJ 0.9148
15 PA1 0.9145
16 M1H 0.9145
17 NGT 0.9144
18 SYA 0.9134
19 M0Q 0.9119
20 LSA 0.9111
21 FOT 0.9108
22 GUN 0.9107
23 MMA 0.9105
24 XAN 0.9100
25 44V 0.9091
26 TVP 0.9090
27 GCU 0.9088
28 3MG 0.9081
29 GLF 0.9078
30 3IT 0.9073
31 5WX 0.9069
32 KBG 0.9055
33 8S0 0.9052
34 SWA 0.9051
35 GCS 0.9045
36 SOE 0.9038
37 FRU 0.9036
38 GAL 0.9035
39 GTQ 0.9031
40 MAN 0.9030
41 AFR 0.9028
42 5FN 0.9020
43 MA3 0.9020
44 5DI 0.9014
45 LGC 0.9014
46 GTR 0.9013
47 4NG 0.9013
48 DHK 0.8998
49 AMG 0.8994
50 G2F 0.8986
51 1U6 0.8978
52 R8V 0.8978
53 BK9 0.8961
54 JKZ 0.8953
55 FX1 0.8946
56 L5E 0.8942
57 FUL 0.8938
58 X05 0.8935
59 KIB 0.8934
60 4PW 0.8933
61 GLT 0.8931
62 RM1 0.8928
63 2C2 0.8927
64 95Z 0.8920
65 BMA 0.8919
66 OA3 0.8912
67 GC3 0.8904
68 GCV 0.8902
69 MT0 0.8898
70 QIC 0.8897
71 NOJ 0.8892
72 SLC 0.8892
73 ORO 0.8889
74 ASO 0.8886
75 94B 0.8885
76 GCB 0.8885
77 3BU 0.8884
78 RPQ 0.8883
79 BCU 0.8881
80 MVL 0.8877
81 XXR 0.8870
82 NGW 0.8864
83 SVD 0.8864
84 SHA 0.8862
85 2FG 0.8860
86 HZQ 0.8859
87 AIN 0.8858
88 GLY PRO 0.8856
89 149 0.8853
90 P4B 0.8851
91 PRZ 0.8848
92 CN0 0.8842
93 ROI 0.8836
94 NDG 0.8830
95 GLA 0.8822
96 0W8 0.8822
97 329 0.8818
98 FA1 0.8818
99 KBB 0.8808
100 6CS 0.8806
101 3DM 0.8805
102 MFB 0.8803
103 DBX 0.8801
104 SJ5 0.8799
105 HNQ 0.8798
106 ZWZ 0.8798
107 EYK 0.8797
108 2PG 0.8797
109 INS 0.8792
110 2M5 0.8784
111 9PY 0.8776
112 ARB 0.8774
113 A13 0.8770
114 PXL 0.8769
115 ISE 0.8767
116 GIV 0.8765
117 X8Z 0.8755
118 SF9 0.8755
119 EKZ 0.8754
120 AH8 0.8752
121 YIO 0.8749
122 AZA 0.8747
123 ENL 0.8746
124 VC2 0.8728
125 7VJ 0.8727
126 2H5 0.8726
127 3OC 0.8725
128 IGA 0.8723
129 HJP 0.8718
130 7D2 0.8715
131 FA6 0.8711
132 CBF 0.8706
133 XSP 0.8704
134 6AP 0.8695
135 3R9 0.8694
136 DQA 0.8694
137 2TQ 0.8693
138 141 0.8691
139 A2F 0.8689
140 FA3 0.8687
141 BDF 0.8683
142 UEG 0.8680
143 GT0 0.8675
144 GXL 0.8674
145 GAF 0.8674
146 2MN 0.8670
147 PFL 0.8667
148 EDR 0.8665
149 IPM 0.8663
150 7A2 0.8663
151 ALA PRO 0.8659
152 290 0.8658
153 G4D 0.8653
154 ZZ2 0.8648
155 I1N 0.8645
156 T9G 0.8640
157 FB1 0.8637
158 EVA 0.8634
159 AZG 0.8626
160 3C1 0.8621
161 FUF 0.8619
162 AHR 0.8613
163 XQG 0.8611
164 94E 0.8607
165 XXG 0.8604
166 3C2 0.8593
167 KIA 0.8592
168 ZXD 0.8588
169 GTL 0.8586
170 X6X 0.8581
171 LT3 0.8578
172 1GN 0.8577
173 TAG 0.8573
174 IFL 0.8571
175 KDF 0.8571
176 N7P 0.8571
177 CFP 0.8569
178 FBV 0.8567
179 XH2 0.8564
180 LOG 0.8560
181 ECG 0.8558
182 RNS 0.8556
183 HA7 0.8545
184 FBT 0.8534
185 QDK 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3L4U; Ligand: DSK; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3l4u.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4AMW 5DI 22.9714
2 5DKY NOJ 36.8
3 5H9O GLC 38.7398
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