Receptor
PDB id Resolution Class Description Source Keywords
2ZX7 2.48 Å EC: 3.2.1.51 ALPHA-L-FUCOSIDASE COMPLEXED WITH INHIBITOR, F10-2C THERMOTOGA MARITIMA TIM BARREL HYDROLASE
Ref.: STRUCTURAL BASIS OF ALPHA-FUCOSIDASE INHIBITION BY IMINOCYCLITOLS WITH K(I) VALUES IN THE MICRO- TO PICOMOLAR RANGE. ANGEW.CHEM.INT.ED.ENGL. V. 49 337 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZX7 A:901;
B:902;
Valid;
Valid;
none;
none;
Ki = 0.427 nM
319.356 C16 H21 N3 O4 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZX7 2.48 Å EC: 3.2.1.51 ALPHA-L-FUCOSIDASE COMPLEXED WITH INHIBITOR, F10-2C THERMOTOGA MARITIMA TIM BARREL HYDROLASE
Ref.: STRUCTURAL BASIS OF ALPHA-FUCOSIDASE INHIBITION BY IMINOCYCLITOLS WITH K(I) VALUES IN THE MICRO- TO PICOMOLAR RANGE. ANGEW.CHEM.INT.ED.ENGL. V. 49 337 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZX6 Ki = 0.475 nM ZX6 C17 H23 N3 O4 C[C@H]1[C@....
2 2ZXD Ki = 6 uM ZXD C8 H17 N O3 CC(C)[C@H]....
3 2ZX7 Ki = 0.427 nM ZX7 C16 H21 N3 O4 C[C@H]1[C@....
4 2ZX8 Ki = 0.441 nM ZX8 C16 H20 N2 O5 C[C@H]1[C@....
5 2ZWZ Ki = 16.3 nM ZWZ C7 H16 N2 O3 C[C@H]1[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZX6 Ki = 0.475 nM ZX6 C17 H23 N3 O4 C[C@H]1[C@....
2 2ZXD Ki = 6 uM ZXD C8 H17 N O3 CC(C)[C@H]....
3 2ZX7 Ki = 0.427 nM ZX7 C16 H21 N3 O4 C[C@H]1[C@....
4 2ZX8 Ki = 0.441 nM ZX8 C16 H20 N2 O5 C[C@H]1[C@....
5 2ZWZ Ki = 16.3 nM ZWZ C7 H16 N2 O3 C[C@H]1[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZX6 Ki = 0.475 nM ZX6 C17 H23 N3 O4 C[C@H]1[C@....
2 2ZXD Ki = 6 uM ZXD C8 H17 N O3 CC(C)[C@H]....
3 2ZX7 Ki = 0.427 nM ZX7 C16 H21 N3 O4 C[C@H]1[C@....
4 2ZX8 Ki = 0.441 nM ZX8 C16 H20 N2 O5 C[C@H]1[C@....
5 2ZWZ Ki = 16.3 nM ZWZ C7 H16 N2 O3 C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZX7; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ZX7 1 1
2 ZX8 0.565789 0.961538
3 TA9 0.481928 0.90566
4 ZX6 0.47561 0.962264
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZX7; Ligand: ZX7; Similar sites found: 311
This union binding pocket(no: 1) in the query (biounit: 2zx7.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.04302 0.42738 None
2 1RYI GOA 0.02582 0.44853 1.04712
3 4E28 9MZ 0.009036 0.42957 1.23077
4 4E28 0MZ 0.00965 0.4228 1.23077
5 2NLI LAC 0.0001754 0.43423 1.3587
6 2NLI FMN 0.0001754 0.43423 1.3587
7 3L02 SN0 0.00009309 0.41272 1.39276
8 3L02 CP 0.00009309 0.41272 1.39276
9 4N02 FNR 0.0001422 0.43898 1.40056
10 4M5P 23W 0.008819 0.44259 1.4742
11 4M5P MLA 0.01805 0.44086 1.4742
12 4Q3S X7A 0.00004708 0.43871 1.55844
13 3DG6 MUC 0.007011 0.4061 1.63488
14 3CXO 1N5 0.00007262 0.42297 1.68675
15 3CXO 3LR 0.0003254 0.40078 1.68675
16 1E4E ADP 0.003225 0.40732 1.74927
17 4G1V FAD 0.0005717 0.44418 1.75439
18 2C5S AMP 0.004725 0.42625 1.75824
19 1HV9 UD1 0.0001208 0.41024 1.75824
20 2YIV NBN 0.03017 0.41 1.75824
21 1Z4V DAN 0.0102 0.4036 1.75824
22 4QCK ASD 0.00005368 0.44303 1.81347
23 1Q11 TYE 0.008979 0.41914 1.88172
24 2P8B NSK 0.0002551 0.4608 1.89702
25 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0005164 0.41938 1.92308
26 4C6F DOR 0.002532 0.43263 1.97802
27 4C6F NCD 0.002532 0.43263 1.97802
28 1GJW GLC 0.01463 0.42535 1.97802
29 3Q3C NAD 0.0006334 0.41894 2.00669
30 3NFZ 3NF 0.01139 0.40168 2.14067
31 3MMR ABH 0.00004906 0.44425 2.17918
32 3VCA PRO 0.007816 0.42431 2.18447
33 2ZO9 MLI 0.005372 0.41694 2.18978
34 2HFK E4H 0.002845 0.44099 2.19436
35 1A8S PPI 0.0007676 0.4512 2.1978
36 2ZJ5 ADP 0.02296 0.40569 2.1978
37 2ZJF BSU 0.006952 0.41457 2.20994
38 4JLV ADP 0.01687 0.44656 2.23048
39 3U1T MLI 0.01725 0.42187 2.26537
40 2BO4 FLC 0.02463 0.41432 2.267
41 1WRA PC 0.002137 0.46587 2.27273
42 2PR5 FMN 0.001777 0.41661 2.27273
43 2QCX PF1 0.003339 0.44365 2.28137
44 1Y42 TYR 0.007159 0.42345 2.29592
45 4QN7 G39 0.0006894 0.40093 2.30769
46 1WVC CTP 0.007735 0.4015 2.3166
47 1Z44 NPO 0.01168 0.46011 2.36686
48 4GQP B40 0.01391 0.41205 2.40964
49 2Z5Y HRM 0.0006346 0.40024 2.41758
50 1JQ5 NAD 0.01218 0.40892 2.43243
51 4NAO AKG 0.03472 0.407 2.45399
52 1E5F PLP 0.002065 0.42237 2.47525
53 3LTW HLZ 0.01709 0.41658 2.5
54 2PP3 LGT 0.001982 0.42743 2.51256
55 4A8H PUW 0.0003885 0.40177 2.53521
56 1QW9 KHP 0.0000003833 0.4712 2.63736
57 4WBD CIT 0.01073 0.4383 2.63736
58 4WBD ADP 0.02236 0.41637 2.63736
59 1ZFJ IMP 0.005627 0.411 2.63736
60 2J5S KTA 0.00002647 0.48208 2.6616
61 2ZI8 SDT 0.0004029 0.40595 2.66667
62 4NZF ARB 0.006737 0.42964 2.67857
63 3FPZ AHZ 0.0007938 0.43198 2.76074
64 2AEB ABH 0.0002836 0.40998 2.79503
65 4JWX 1N4 0.005739 0.42766 2.85714
66 1F1V DHY 0.007196 0.41849 2.85714
67 2IMP NAI 0.003804 0.40957 2.85714
68 3CKZ ZMR 0.001028 0.40285 2.85714
69 4W6Z ETF 0.01529 0.43728 2.88184
70 2NZ2 ASP 0.005407 0.42879 2.90557
71 3W8S GSH 0.0278 0.40189 2.91262
72 1C1L GAL BGC 0.01372 0.42672 2.91971
73 4B1V LAB 0.008827 0.41449 2.92553
74 4L7I SAM 0.002254 0.41681 2.9484
75 3I51 45C 0.00153 0.43657 2.96296
76 2F2U M77 0.004746 0.4214 2.98507
77 3K37 BCZ 0.002148 0.41657 3.02267
78 1EB9 HBA 0.007273 0.40949 3.05344
79 4C0C WVH 0.0009883 0.40647 3.07692
80 1KW6 BPY 0.006388 0.42589 3.08219
81 3P7I P7I 0.01373 0.41103 3.11526
82 4TSK NDP 0.002522 0.40356 3.14286
83 3T7V MD0 0.02331 0.4021 3.14286
84 2IYG FMN 0.004369 0.41836 3.22581
85 2YFT DQR 0.005058 0.40765 3.2967
86 1YRX FMN 0.002734 0.42201 3.30579
87 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.002912 0.40891 3.31126
88 4IU0 ABH 0.0004608 0.42513 3.33333
89 2Q09 DI6 0.009269 0.41382 3.36538
90 1F5F DHT 0.001288 0.42576 3.41463
91 3GJB AKG 0.003481 0.43188 3.44828
92 1X1T NAD 0.001125 0.42322 3.46154
93 2VQ5 LDP 0.04699 0.41145 3.48259
94 2VQ5 HBA 0.03038 0.40985 3.48259
95 4M51 BEZ 0.002937 0.46662 3.51288
96 1H16 DTL 0.02557 0.4255 3.51648
97 1ZZ7 S0H 0.0008762 0.46335 3.53535
98 3SCH TB6 0.009291 0.42901 3.53535
99 3EJ0 11X 0.008747 0.42214 3.57143
100 1SQ5 PAU 0.01021 0.41669 3.57143
101 1SQ5 ADP 0.01045 0.40319 3.57143
102 2WL9 MBD 0.001026 0.40663 3.60656
103 1PEA ACM 0.01103 0.43769 3.63636
104 3FS8 ACO 0.0003577 0.44208 3.663
105 2B7N NTM 0.02324 0.40545 3.663
106 1Q6O LG6 0.002829 0.41719 3.7037
107 2ZWS PLM 0.02235 0.44388 3.73626
108 2YYJ 4HP 0.0005918 0.43742 3.73626
109 2YYJ FAD 0.0005918 0.43742 3.73626
110 1C7S CBS 0.004289 0.41867 3.73626
111 2VJJ RAM GLC GAL NAG NAG GLC 0.0008204 0.41323 3.73626
112 2QF7 COA 0.009649 0.40069 3.73626
113 3TKA CTN 0.006123 0.46375 3.7464
114 1V7R CIT 0.02075 0.43753 3.76344
115 1JN2 SFP 0.002231 0.51293 3.79747
116 3RK0 AMP 0.01171 0.4012 3.79747
117 1SJD NPG 0.0008967 0.40848 3.80435
118 2Z9V PXM 0.004694 0.43148 3.82653
119 3D2Y AH0 ALA FGA LYS 0.004579 0.40186 3.83142
120 1YHM AHD 0.003093 0.44515 3.8674
121 1QH9 LAC 0.01611 0.41779 3.87931
122 1I0Z OXM 0.001499 0.49011 3.9039
123 9LDT OXM 0.008512 0.45877 3.91566
124 1LDM NAD 0.0032 0.4046 3.95137
125 1TV5 N8E 0.00149 0.41935 3.95604
126 3EQO LGC 0.0203 0.40092 3.95604
127 3TO7 COA 0.00003707 0.4417 3.98551
128 1ULE GLA GAL NAG 0.03905 0.40983 4
129 1DRJ RIP 0.01562 0.41476 4.05904
130 1B5E DCM 0.004749 0.42616 4.06504
131 4JEJ 1GP 0.0038 0.42078 4.09836
132 2EB5 OXL 0.004934 0.44188 4.11985
133 1VQ2 DDN 0.00003622 0.46494 4.14508
134 3L24 GOA 0.005066 0.46245 4.17582
135 1V6A TRE 0.01335 0.4164 4.21687
136 4IAE 1DX 0.0005143 0.41944 4.2328
137 3MAG 3MA 0.04098 0.42118 4.23453
138 1XIU REA 0.0006469 0.43676 4.34783
139 1G8S MET 0.02067 0.41269 4.34783
140 3NNF AKG 0.003373 0.4496 4.36047
141 1VF1 GSH 0.004771 0.40122 4.36681
142 1QDS PGA 0.01546 0.40023 4.38247
143 2XDQ MGX 0.006785 0.4558 4.3956
144 1YBH FAD 0.001266 0.42877 4.3956
145 5XHA FRU FRU 0.01096 0.40641 4.3956
146 2Q8H TF4 0.02352 0.42742 4.4226
147 1J2Z SOG 0.005015 0.40588 4.44444
148 4COQ SAN 0.008514 0.43079 4.45344
149 2GWD GLU 0.01281 0.40783 4.45434
150 2VAR KDF 0.000839 0.44699 4.47284
151 4B16 NAG 0.02629 0.43186 4.51128
152 2Q8M AMP 0.005369 0.41477 4.51807
153 2OWZ CIT 0.00182 0.40529 4.51807
154 3RO7 TDR 0.002068 0.42528 4.5283
155 1ML4 PAL 0.00004765 0.45107 4.54545
156 3QV9 QV7 0.001658 0.45738 4.61538
157 4IVG ANP 0.001132 0.40941 4.61538
158 3K3G MMU 0.0007258 0.47019 4.70588
159 2YBP 2HG 0.02484 0.40239 4.72441
160 1Q3Q ANP 0.0006508 0.42199 4.83517
161 1XE7 GUN 0.012 0.4428 4.92611
162 3BY8 MLT 0.003756 0.45402 4.92958
163 1GPJ CIT 0.0046 0.4433 4.9505
164 1UW1 ADP 0.02753 0.40209 5
165 1YOA FMN 0.02176 0.44454 5.03145
166 1YOA FAD 0.002075 0.40339 5.03145
167 2X61 NGA GAL SIA 0.001994 0.40676 5.03876
168 3MB5 SAM 0.0005265 0.41959 5.09804
169 1JA9 NDP 0.001302 0.41984 5.10949
170 4N7C AEF 0.01046 0.43245 5.11364
171 1D09 PAL 0.004898 0.41662 5.22876
172 4AF5 CIT 0.013 0.42216 5.26316
173 3VSV XYP 0.00734 0.4229 5.27473
174 3NGU ADP 0.0001443 0.47161 5.29801
175 2QIA U20 0.001609 0.40685 5.34351
176 1ZJ6 G3D 0.006731 0.41084 5.34759
177 4F8L GAL 0.004951 0.48146 5.51724
178 3OIG NAD 0.0003822 0.43089 5.6391
179 4RJK PYR 0.02661 0.43949 5.71429
180 1T0S BML 0.003727 0.46142 5.81395
181 3KPE TM3 0.00682 0.4353 5.88235
182 3K9W 4PS 0.001104 0.4345 5.88235
183 3K9W ADE 0.001104 0.4345 5.88235
184 1T26 NAI 0.003662 0.41638 5.90062
185 1T26 GBD 0.003662 0.41638 5.90062
186 4I9A NCN 0.0000343 0.42733 5.90278
187 1RZM PEP 0.01644 0.40988 5.91716
188 3EW2 BTN 0.00401 0.42928 5.92593
189 2O66 FLC 0.02087 0.40758 5.92593
190 1NXJ TLA 0.001028 0.43156 6.01093
191 1NXJ GLV 0.006915 0.41923 6.01093
192 1FW1 GSH 0.001133 0.43687 6.01852
193 2ZYF AKG 0.009891 0.41262 6.02094
194 1EYE PMM 0.002396 0.42879 6.07143
195 3SQG COM 0.002019 0.4929 6.09319
196 1XX4 BAM 0.0002898 0.48788 6.13027
197 1BDB NAD 0.0007928 0.42815 6.13718
198 1NU4 MLA 0.004996 0.48123 6.18557
199 4M7F BM3 0.0001476 0.49714 6.19469
200 4BG1 OGA 0.00271 0.40288 6.20155
201 4BG1 IVL 0.00271 0.40288 6.20155
202 1A5Z OXM 0.0005514 0.5031 6.26959
203 4A3R CIT 0.0004127 0.40734 6.27907
204 3JQ3 ADP 0.00877 0.4104 6.28415
205 2IOY RIP 0.02412 0.40409 6.36042
206 4L6C 0BT 0.002529 0.40053 6.43564
207 2BLE 5GP 0.0003883 0.43067 6.53951
208 4KCT PYR 0.00308 0.43413 6.59341
209 4KCT FDP 0.00627 0.41208 6.59341
210 1BTN I3P 0.04555 0.42429 6.60377
211 1EXB NDP 0.002603 0.4114 6.79612
212 1T0I FMN 0.003923 0.40427 6.80628
213 1CEB AMH 0.008409 0.41143 6.81818
214 1M5B BN1 0.0008893 0.41774 6.84411
215 3DER ALA LYS 0.001166 0.41172 6.95652
216 2JAR UMP 0.0006916 0.4313 7
217 4LKK SIA GAL 0.002333 0.41237 7.00637
218 4MOB ADP 0.00341 0.41213 7.03297
219 2BZ1 TAU 0.01245 0.4585 7.14286
220 3NOJ PYR 0.002586 0.44568 7.14286
221 1Y7P RIP 0.03657 0.40096 7.17489
222 1WKL ATP 0.00006979 0.467 7.29927
223 1WKL ADP 0.0008318 0.42843 7.29927
224 4B9E FAH 0.01625 0.42314 7.30897
225 1LT3 GAL BGC 0.02026 0.41682 7.5
226 2GN2 C5P 0.003207 0.41117 7.60234
227 5DRN 5CT 0.02006 0.43459 7.90698
228 1A59 CIT 0.02063 0.41808 7.93651
229 1W7J ADP BEF 0.005242 0.40331 7.94702
230 4JP3 CIT 0.004341 0.41847 7.94979
231 4OYA 1VE 0.0007918 0.44094 8.13187
232 2WGC SIA GAL BGC 0.02507 0.44099 8.18713
233 3ZUY TCH 0.009727 0.40855 8.35913
234 4TMK T5A 0.002923 0.42564 8.4507
235 1S8F GDP 0.002725 0.42206 8.47458
236 2YLD CMO 0.01626 0.4176 8.66142
237 4O8A 2OP 0.01267 0.44157 8.79121
238 3BK2 U5P 0.003162 0.42397 9.01099
239 2JC9 ADN 0.009614 0.41783 9.01099
240 4GQB 0XU 0.0005277 0.42139 9.09091
241 3P3N AKG 0.001779 0.46258 9.16905
242 2WA4 069 0.00347 0.42236 9.16905
243 1Y1A GSH 0.007766 0.47425 9.28962
244 1H8G CHT 0.0474 0.42492 9.47368
245 3F8C HT1 0.02183 0.40669 9.52381
246 4IHQ ADP 0.01074 0.41109 9.67033
247 4WVH ASP HIS ASP ALA HIS ALA 0.01369 0.4066 9.67033
248 1VE3 SAM 0.0008353 0.42836 9.69163
249 3PMD 11A 0.002827 0.43066 9.80392
250 2ZSC BTN 0.003015 0.42035 9.92908
251 4LO6 SIA GAL 0.0006374 0.49551 10
252 2GJ3 FAD 0.000574 0.43535 10
253 1I9G SAM 0.0008991 0.4087 10
254 2FOI JPA 0.01183 0.40503 10
255 2JFV FLC 0.013 0.42216 10.6529
256 4C1K PEP 0.004265 0.43975 10.687
257 3DUR KDO 0.005563 0.42825 10.7438
258 1QJC PNS 0.0008358 0.41566 10.7595
259 2HVK TBA 0.02709 0.40714 10.8491
260 3QP4 HL0 0.001275 0.43029 10.989
261 2YDW WSH 0.002503 0.43283 11.1111
262 1I2B NAD 0.003508 0.42654 11.1386
263 1I2B UPG 0.003508 0.42654 11.1386
264 1I2B USQ 0.003508 0.42654 11.1386
265 3RF4 FUN 0.007158 0.42345 11.2069
266 1SC3 MLI 0.002227 0.47266 11.236
267 4QDC ASD 0.00007887 0.432 11.2821
268 4QDF 30Q 0.000124 0.42612 11.2821
269 1GSA ADP 0.0002062 0.43008 11.3924
270 1TUV VK3 0.013 0.44099 11.4035
271 2A0W DIH 0.0001414 0.4186 11.4187
272 1OGD RIP 0.02159 0.40237 11.4504
273 2BOI MFU 0.01534 0.40892 11.5044
274 2BGM NAJ 0.003213 0.40026 11.5108
275 4PB2 5UD 0.00108 0.42436 11.5566
276 1LYX PGA 0.007438 0.40509 11.6935
277 3BHO B4P 0.02092 0.43733 12.0192
278 2W3L DRO 0.02597 0.42514 12.5
279 4K30 NLG 0.00708 0.42366 12.5
280 3GM5 CIT 0.0138 0.42094 12.5786
281 3KJQ B94 0.002541 0.42777 12.6316
282 1Y2W NAG 0.009274 0.42904 12.6761
283 2Q37 3AL 0.004768 0.43666 12.7072
284 1TH8 ADP 0.01395 0.40207 12.931
285 2QLX RM4 0.01037 0.43262 12.963
286 4G4S LDZ 0.004015 0.40758 13.2653
287 2JBZ COA 0.0009897 0.40793 13.2867
288 4NTX AMR 0.02505 0.4017 13.3333
289 3S9K CIT 0.03199 0.43453 13.5593
290 1Y75 NAG 0.01688 0.40272 13.5593
291 3F81 STT 0.02583 0.42527 13.6612
292 4KGM ATP 0.006224 0.4122 14.2857
293 2H6B 3C4 0.002363 0.40289 14.4
294 4DN8 BMA 0.0004392 0.49094 14.7436
295 1Y9Q MED 0.01172 0.42428 15.625
296 1K27 MTM 0.0002113 0.40394 15.9011
297 4EXO PYR 0.01204 0.43577 17.1233
298 1UO4 PIH 0.01172 0.45116 17.6471
299 1JSH SIA GAL 0.0004932 0.42415 18.1818
300 1SS4 CIT 0.004089 0.43164 18.3007
301 3I0O ADP 0.0007583 0.45416 19.174
302 2E1A MSE 0.005872 0.42224 20
303 3QDT A2G GAL 0.004031 0.45971 20.979
304 3QDY A2G GAL 0.02891 0.41649 20.979
305 3QDY CBS 0.02246 0.41627 20.979
306 2HV8 GTP 0.001069 0.40605 21.875
307 1LTT GAL BGC 0.02399 0.40615 26.8293
308 3UES DFU 0.000001848 0.57535 29.011
309 1O9U ADZ 0.01034 0.4462 38.8889
310 4CCO OGA 0.01683 0.40715 45
311 4PSR FUL 0.0000001662 0.67931 49.6703
Pocket No.: 2; Query (leader) PDB : 2ZX7; Ligand: ZX7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2zx7.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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