Receptor
PDB id Resolution Class Description Source Keywords
3IJ9 1.85 Å EC: 3.2.1.1 DIRECTED 'IN SITU' ELONGATION AS A STRATEGY TO CHARACTERIZE COVALENT GLYCOSYL-ENZYME CATALYTIC INTERMEDIATE OF HUMAN PAA -AMYLASE HOMO SAPIENS AMYLASE COVALENT INTERMEDIATE HYDROLYTIC CLEAVAGE CATALYSINHIBITOR SYNTHESIS ENZYME KINETICS HUMAN DIGESTION DIABOBESITY CARBOHYDRATE METABOLISM CHLORIDE DISULFIDE BONDGLYCOPROTEIN GLYCOSIDASE HYDROLASE METAL-BINDING PYRROLCARBOXYLIC ACID SECRETED
Ref.: DIRECTED "IN SITU" INHIBITOR ELONGATION AS A STRATE STRUCTURALLY CHARACTERIZE THE COVALENT GLYCOSYL-ENZ INTERMEDIATE OF HUMAN PANCREATIC ALPHA-AMYLASE BIOCHEMISTRY V. 48 10752 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B0D A:503;
A:504;
 Valid;
Valid;
 none;
none;
 submit data
200.137 C6 H10 F2 O5 C([C@...
B9D BGC B:1;
 Invalid;
 none;
 submit data
n/a n/a
CA A:497;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CL A:498;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W93 1.35 Å EC: 3.2.1.1 HUMAN PANCREATIC ALPHA-AMYLASE IN COMPLEX WITH MONTBRETIN A HOMO SAPIENS AMYLASE GLUCOSYL HYDROLASE ENZYME INHIBITOR DIABETES HYDHYDROLASE INHIBITOR COMPLEX
Ref.: THE AMYLASE INHIBITOR MONTBRETIN A REVEALS A NEW GL INHIBITION MOTIF. NAT.CHEM.BIOL. V. 11 691 2015
Members (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.2549 uM GLC GLC G6D GLC ACI GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM BGC GLC G6D GLC HSD G6D HSD n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 6OCN - NAG C8 H15 N O6 CC(=O)N[C@....
26 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
27 6OBX - ZXU C36 H32 N2 O12 c1cc(ccc1C....
28 1NM9 - GLC AGL HMC n/a n/a
29 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
30 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
31 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
70% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.2549 uM GLC GLC G6D GLC ACI GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM BGC GLC G6D GLC HSD G6D HSD n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 6OCN - NAG C8 H15 N O6 CC(=O)N[C@....
26 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
27 6OBX - ZXU C36 H32 N2 O12 c1cc(ccc1C....
28 1NM9 - GLC AGL HMC n/a n/a
29 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
30 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
31 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
32 1OSE - BGC AC1 GLC AC1 n/a n/a
33 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
34 1HX0 - GLC AC1 GLC AC1 n/a n/a
35 1WO2 - BGC GLC GLC n/a n/a
36 1JFH Ki = 9 mM MA3 MA2 n/a n/a
37 3L2L - GLC GLC GLC GLC n/a n/a
38 1UA3 - GLC GLC GLC n/a n/a
39 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
40 1PPI Ki = 9.7 uM BGC GLC DAF GLC n/a n/a
41 1PIG ic50 = 0.7 nM BGC GLC AGL GLC HMC AGL n/a n/a
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.2549 uM GLC GLC G6D GLC ACI GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM BGC GLC G6D GLC HSD G6D HSD n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 6OCN - NAG C8 H15 N O6 CC(=O)N[C@....
26 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
27 6OBX - ZXU C36 H32 N2 O12 c1cc(ccc1C....
28 1NM9 - GLC AGL HMC n/a n/a
29 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
30 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
31 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
32 6M4M - GLC GLC GLC GLC GLC GLC n/a n/a
33 1OSE - BGC AC1 GLC AC1 n/a n/a
34 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
35 1HX0 - GLC AC1 GLC AC1 n/a n/a
36 1WO2 - BGC GLC GLC n/a n/a
37 1JFH Ki = 9 mM MA3 MA2 n/a n/a
38 3L2L - GLC GLC GLC GLC n/a n/a
39 1UA3 - GLC GLC GLC n/a n/a
40 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
41 1PPI Ki = 9.7 uM BGC GLC DAF GLC n/a n/a
42 1PIG ic50 = 0.7 nM BGC GLC AGL GLC HMC AGL n/a n/a
43 1G94 - GLC GLC GLC DAF DAF n/a n/a
44 1KXH - GLC GLC AC1 n/a n/a
45 1G9H - BGC DAF n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B0D; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B0D 1 1
2 B9D 0.513514 0.970588
3 5GF 0.513514 0.970588
Similar Ligands (3D)
Ligand no: 1; Ligand: B0D; Similar ligands found: 346
No: Ligand Similarity coefficient
1 5DI 0.9601
2 CGB 0.9579
3 SOE 0.9382
4 GLC 0.9365
5 FRU 0.9313
6 BGC 0.9293
7 AFR 0.9276
8 FUC 0.9275
9 GIV 0.9257
10 BDF 0.9252
11 FUL 0.9250
12 GAL 0.9236
13 MAN 0.9221
14 NOJ 0.9221
15 RM4 0.9215
16 MFU 0.9212
17 HXX 0.9209
18 948 0.9190
19 ARW 0.9187
20 PSV 0.9183
21 GLA 0.9183
22 GCS 0.9170
23 BMA 0.9170
24 8S0 0.9165
25 64K 0.9165
26 4PW 0.9159
27 INS 0.9157
28 G3F 0.9151
29 DZX 0.9149
30 FCB 0.9147
31 LFR 0.9143
32 LGC 0.9137
33 3RK 0.9136
34 H62 0.9132
35 LCN 0.9129
36 ISE 0.9127
37 LKA 0.9122
38 2FG 0.9119
39 ARB 0.9116
40 3HA 0.9109
41 PA1 0.9105
42 XXR 0.9102
43 CTS 0.9099
44 MMA 0.9094
45 149 0.9092
46 95Z 0.9092
47 G5V 0.9091
48 G2F 0.9091
49 6HQ 0.9089
50 QIC 0.9081
51 6F0 0.9074
52 RNS 0.9074
53 SEJ 0.9073
54 XYP 0.9072
55 GLF 0.9071
56 7D2 0.9068
57 RAM 0.9067
58 CIP 0.9065
59 FBT 0.9063
60 D3M 0.9057
61 GLO 0.9055
62 GRE 0.9054
63 6M1 0.9051
64 IFM 0.9049
65 KBG 0.9047
66 MBG 0.9044
67 XYS 0.9044
68 FA3 0.9042
69 6LW 0.9034
70 IFL 0.9030
71 3F0 0.9029
72 RIP 0.9028
73 ASO 0.9023
74 LRH 0.9023
75 PFB 0.9022
76 3MG 0.9019
77 AMG 0.9017
78 GXL 0.9017
79 I1N 0.9015
80 X6X 0.9013
81 SF9 0.9008
82 ADA 0.9007
83 3U4 0.9005
84 LXC 0.8995
85 3FH 0.8992
86 ZXD 0.8989
87 3SK 0.8989
88 3WA 0.8988
89 FA1 0.8986
90 X09 0.8983
91 MNM 0.8980
92 GAF 0.8975
93 0MK 0.8975
94 DMJ 0.8974
95 329 0.8972
96 SFU 0.8971
97 ARA 0.8970
98 GCU 0.8970
99 IF7 0.8965
100 6KX 0.8963
101 LSA 0.8963
102 AUD 0.8961
103 94B 0.8960
104 3M0 0.8960
105 WOO 0.8954
106 FUF 0.8949
107 DIG 0.8948
108 X05 0.8943
109 BDP 0.8938
110 SF6 0.8931
111 OXZ 0.8929
112 G4D 0.8929
113 ASC 0.8925
114 FCA 0.8924
115 PXL 0.8923
116 GYP 0.8923
117 NOY 0.8921
118 AZF 0.8921
119 SWA 0.8920
120 TLA 0.8918
121 TEP 0.8917
122 GLT 0.8913
123 BE2 0.8913
124 DGJ 0.8911
125 PAF 0.8911
126 SAL 0.8908
127 293 0.8904
128 DBH 0.8901
129 MA3 0.8900
130 GCV 0.8900
131 HIO 0.8900
132 AOS 0.8899
133 ISD 0.8897
134 OA3 0.8896
135 FBV 0.8896
136 ADE 0.8896
137 FUB 0.8888
138 KFH 0.8885
139 DFU 0.8883
140 RUU 0.8881
141 1LN 0.8879
142 VNJ 0.8879
143 FLC 0.8879
144 CIT 0.8879
145 DFB 0.8878
146 3DY 0.8876
147 6M4 0.8872
148 7B4 0.8870
149 HPA 0.8869
150 SHG 0.8868
151 FSW 0.8867
152 K5W 0.8866
153 LYL 0.8864
154 EXO 0.8862
155 AGK 0.8862
156 RPQ 0.8859
157 2ZV 0.8857
158 2H5 0.8857
159 KP6 0.8854
160 25W 0.8852
161 4AA 0.8852
162 82I 0.8851
163 UEG 0.8851
164 AHR 0.8851
165 HHA 0.8850
166 1GN 0.8849
167 GTZ 0.8849
168 IPM 0.8849
169 GT0 0.8846
170 3IT 0.8845
171 PAV 0.8843
172 G6D 0.8841
173 T9G 0.8839
174 OAF 0.8837
175 NTM 0.8837
176 IPZ 0.8836
177 GIF 0.8835
178 YIO 0.8835
179 G8M 0.8833
180 4RW 0.8831
181 9PY 0.8831
182 260 0.8830
183 8EZ 0.8830
184 KPL 0.8828
185 SYG 0.8827
186 MVL 0.8827
187 FPK 0.8826
188 BCU 0.8822
189 RHU 0.8821
190 GOG 0.8820
191 BFM 0.8819
192 YTB 0.8818
193 HA7 0.8817
194 FA6 0.8814
195 ZB1 0.8813
196 FB1 0.8812
197 JKE 0.8810
198 GCB 0.8807
199 CBF 0.8797
200 ENL 0.8796
201 BTE 0.8796
202 KDF 0.8795
203 EKZ 0.8792
204 SJ5 0.8789
205 FDK 0.8788
206 RIB 0.8788
207 ROR 0.8787
208 DQA 0.8787
209 TAR 0.8786
210 MFB 0.8786
211 CTL 0.8785
212 PTO 0.8785
213 AH8 0.8781
214 DQN 0.8781
215 FHN 0.8778
216 GOO 0.8778
217 5WX 0.8776
218 NTZ 0.8774
219 GCO 0.8773
220 N7P 0.8773
221 FX1 0.8772
222 XLS 0.8768
223 SVD 0.8768
224 JZ4 0.8767
225 GOX 0.8767
226 F34 0.8766
227 FOT 0.8765
228 2XX 0.8764
229 CN0 0.8763
230 XUL 0.8761
231 FH2 0.8761
232 KJY 0.8759
233 PXM 0.8757
234 1LQ 0.8756
235 Q6T 0.8756
236 TAG 0.8746
237 IP0 0.8746
238 2ZQ 0.8744
239 DBX 0.8743
240 2GS 0.8742
241 DHQ 0.8739
242 2EC 0.8738
243 REL 0.8736
244 KOJ 0.8736
245 PRZ 0.8735
246 39A 0.8735
247 KLW 0.8732
248 1U6 0.8730
249 ASN 0.8728
250 HFB 0.8726
251 MT5 0.8725
252 PHT 0.8723
253 ES6 0.8722
254 2M5 0.8721
255 ALL 0.8719
256 AKH 0.8716
257 DOR 0.8713
258 GTL 0.8708
259 3C2 0.8703
260 MSN 0.8702
261 BNT 0.8701
262 2LP 0.8701
263 GLY PRO 0.8699
264 289 0.8699
265 MZB 0.8697
266 2CL 0.8695
267 N8P 0.8692
268 IJZ 0.8692
269 B53 0.8691
270 3V4 0.8691
271 5RG 0.8690
272 GIO 0.8689
273 ZWZ 0.8688
274 XM0 0.8687
275 3DM 0.8686
276 3R9 0.8683
277 5CU 0.8682
278 23J 0.8681
279 DOB 0.8680
280 34V 0.8680
281 FA0 0.8679
282 24B 0.8676
283 DMV 0.8673
284 091 0.8672
285 H6B 0.8671
286 ABE 0.8671
287 IPB 0.8668
288 NGO 0.8668
289 JZ3 0.8666
290 4M0 0.8665
291 GTR 0.8661
292 MWP 0.8660
293 PEP 0.8658
294 GTQ 0.8656
295 NK1 0.8655
296 3C1 0.8655
297 DIE 0.8653
298 NGT 0.8650
299 NGW 0.8650
300 KBB 0.8650
301 PSJ 0.8649
302 9TZ 0.8647
303 EVA 0.8646
304 EYK 0.8638
305 F1A 0.8637
306 4P0 0.8635
307 4NC 0.8634
308 54G 0.8633
309 4TE 0.8632
310 GIM 0.8631
311 5FN 0.8631
312 5M0 0.8629
313 7VS 0.8624
314 2FT 0.8621
315 F5B 0.8621
316 R8A 0.8617
317 EMZ 0.8615
318 BDR 0.8613
319 Z6J 0.8611
320 HTP 0.8611
321 0LH 0.8605
322 OAA 0.8604
323 0W8 0.8604
324 KIA 0.8603
325 LDU 0.8601
326 IT9 0.8593
327 HLZ 0.8590
328 C2U 0.8590
329 TFU 0.8588
330 RXR 0.8588
331 GLG 0.8586
332 IUP 0.8583
333 RBL 0.8583
334 NMJ 0.8574
335 M3S 0.8573
336 URQ 0.8573
337 24W 0.8572
338 3DO 0.8565
339 3OC 0.8563
340 3XX 0.8556
341 92K 0.8555
342 JZ1 0.8527
343 GDL 0.8520
344 6CS 0.8514
345 7VJ 0.8510
346 4VY 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W93; Ligand: 3L9; 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: 4w93.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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