Receptor
PDB id Resolution Class Description Source Keywords
4UFL 2.4 Å EC: 3.2.1.46 MOUSE GALACTOCEREBROSIDASE COMPLEXED WITH DEOXY-GALACTO-NOEU DGN MUS MUSCULUS HYDROLASE GLYCOSYL HYDROLASE LYSOSOME
Ref.: AZASUGAR INHIBITORS AS PHARMACOLOGICAL CHAPERONES F DISEASE. CHEM.SCI. V. 6 3075 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DZX A:1001;
 Valid;
 none;
 Ki = 2.3 mM
173.21 C8 H15 N O3 C1C[C...
CA A:1002;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
NAG A:1387;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG D:1;
C:1;
B:1;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UFH 2.16 Å EC: 3.2.1.46 MOUSE GALACTOCEREBROSIDASE COMPLEXED WITH ISO-GALACTO-FAGOMI MUS MUSCULUS HYDROLASE GLYCOSYL HYDROLASE COMPLEX LYSOSOME
Ref.: AZASUGAR INHIBITORS AS PHARMACOLOGICAL CHAPERONES F DISEASE. CHEM.SCI. V. 6 3075 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZR6 - GAL C6 H12 O6 C([C@@H]1[....
2 4CCE - GAL C6 H12 O6 C([C@@H]1[....
3 4UFK Ki = 130 uM LDU C5 H11 N O3 C1[C@H]([C....
4 4CCC - 147 C12 H15 N O8 c1cc(ccc1[....
5 4UFM Ki = 190 uM DGJ C6 H13 N O4 C1[C@@H]([....
6 4UFJ Ki = 52 uM IF7 C6 H11 N O4 C1[C@@H]([....
7 4UFI Ki = 630 nM AGK C5 H12 N2 O3 C1[C@H]([C....
8 4UFL Ki = 2.3 mM DZX C8 H15 N O3 C1C[C@H]2[....
9 4UFH Ki = 380 nM GIF C6 H13 N O3 C1[C@@H]([....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZR6 - GAL C6 H12 O6 C([C@@H]1[....
2 4CCE - GAL C6 H12 O6 C([C@@H]1[....
3 4UFK Ki = 130 uM LDU C5 H11 N O3 C1[C@H]([C....
4 4CCC - 147 C12 H15 N O8 c1cc(ccc1[....
5 4UFM Ki = 190 uM DGJ C6 H13 N O4 C1[C@@H]([....
6 4UFJ Ki = 52 uM IF7 C6 H11 N O4 C1[C@@H]([....
7 4UFI Ki = 630 nM AGK C5 H12 N2 O3 C1[C@H]([C....
8 4UFL Ki = 2.3 mM DZX C8 H15 N O3 C1C[C@H]2[....
9 4UFH Ki = 380 nM GIF C6 H13 N O3 C1[C@@H]([....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZR6 - GAL C6 H12 O6 C([C@@H]1[....
2 4CCE - GAL C6 H12 O6 C([C@@H]1[....
3 4UFK Ki = 130 uM LDU C5 H11 N O3 C1[C@H]([C....
4 4CCC - 147 C12 H15 N O8 c1cc(ccc1[....
5 4UFM Ki = 190 uM DGJ C6 H13 N O4 C1[C@@H]([....
6 4UFJ Ki = 52 uM IF7 C6 H11 N O4 C1[C@@H]([....
7 4UFI Ki = 630 nM AGK C5 H12 N2 O3 C1[C@H]([C....
8 4UFL Ki = 2.3 mM DZX C8 H15 N O3 C1C[C@H]2[....
9 4UFH Ki = 380 nM GIF C6 H13 N O3 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DZX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DZX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DZX; Similar ligands found: 279
No: Ligand Similarity coefficient
1 CGB 0.9431
2 GLA 0.9408
3 X6X 0.9364
4 DGJ 0.9345
5 MAN 0.9340
6 GAF 0.9334
7 4P0 0.9319
8 AGK 0.9297
9 2FG 0.9291
10 G3F 0.9278
11 GAL 0.9262
12 GIF 0.9253
13 DMJ 0.9252
14 MMA 0.9250
15 IFL 0.9249
16 149 0.9240
17 BDF 0.9233
18 MNM 0.9227
19 GLC 0.9226
20 BGC 0.9226
21 FH2 0.9206
22 IF7 0.9195
23 FDK 0.9194
24 ENL 0.9175
25 FUL 0.9170
26 GOO 0.9169
27 8S0 0.9153
28 B0D 0.9149
29 G4D 0.9148
30 FUC 0.9142
31 FUF 0.9139
32 7D2 0.9135
33 FCA 0.9135
34 CNL 0.9133
35 95Z 0.9132
36 ADA 0.9121
37 RAM 0.9114
38 2H5 0.9106
39 WOO 0.9105
40 BMA 0.9093
41 GXL 0.9090
42 SOE 0.9077
43 SKM 0.9077
44 SF9 0.9070
45 5DI 0.9069
46 RIB 0.9068
47 MSN 0.9064
48 FCB 0.9064
49 MBG 0.9059
50 GLF 0.9056
51 ARW 0.9056
52 PA1 0.9054
53 PSV 0.9050
54 DIG 0.9049
55 XXR 0.9049
56 94B 0.9044
57 NOY 0.9036
58 FHN 0.9036
59 64K 0.9032
60 FPK 0.9025
61 XYP 0.9025
62 ZWZ 0.9024
63 4XR 0.9022
64 ARB 0.9020
65 0MK 0.9020
66 1GN 0.9017
67 GIV 0.9015
68 AUD 0.9010
69 AMG 0.9008
70 IFM 0.9006
71 ASO 0.9002
72 G2F 0.8996
73 948 0.8996
74 MLT 0.8993
75 NOJ 0.8992
76 Z6J 0.8983
77 AHR 0.8980
78 YTB 0.8977
79 PBE 0.8975
80 6HQ 0.8970
81 RM4 0.8966
82 DFB 0.8963
83 LGC 0.8961
84 YHO 0.8957
85 RIP 0.8950
86 SEJ 0.8939
87 SF6 0.8936
88 MFU 0.8933
89 3XX 0.8929
90 4PW 0.8920
91 YIO 0.8915
92 Q88 0.8914
93 23A 0.8913
94 6LW 0.8911
95 XYS 0.8910
96 RNS 0.8907
97 ARA 0.8903
98 DFU 0.8900
99 ALL 0.8900
100 P3K 0.8899
101 3HA 0.8889
102 LDU 0.8883
103 DBH 0.8879
104 GLY PRO 0.8873
105 OXZ 0.8870
106 TFU 0.8866
107 H76 0.8862
108 GTR 0.8862
109 LFR 0.8854
110 AZF 0.8854
111 3F0 0.8854
112 BDR 0.8853
113 ASP 0.8849
114 EMZ 0.8844
115 SR1 0.8833
116 ZXD 0.8824
117 QIC 0.8824
118 GTL 0.8823
119 OFQ 0.8823
120 CAM 0.8822
121 HPA 0.8820
122 ADE 0.8820
123 GCS 0.8819
124 MZB 0.8818
125 LRH 0.8817
126 9PY 0.8816
127 FRU 0.8816
128 FX1 0.8812
129 3DM 0.8812
130 3M0 0.8811
131 2GS 0.8809
132 MFB 0.8809
133 FLC 0.8808
134 7HP 0.8808
135 FYU 0.8805
136 6CS 0.8802
137 AFR 0.8801
138 PTO 0.8800
139 INS 0.8799
140 GAB 0.8798
141 CAH 0.8797
142 N8P 0.8796
143 KOJ 0.8795
144 URC 0.8792
145 6KX 0.8791
146 HHA 0.8791
147 5RG 0.8789
148 F81 0.8787
149 PAF 0.8786
150 8EZ 0.8785
151 82I 0.8780
152 JZ3 0.8777
153 3NT 0.8775
154 V55 0.8775
155 RUU 0.8769
156 GTQ 0.8767
157 FPY 0.8767
158 CIT 0.8767
159 GYP 0.8766
160 I3A 0.8765
161 FUB 0.8763
162 LCN 0.8762
163 DOR 0.8762
164 URF 0.8762
165 2DR 0.8761
166 DHK 0.8761
167 1U5 0.8758
168 CIZ 0.8755
169 PYG 0.8755
170 AI2 0.8753
171 ECG 0.8752
172 3HB 0.8752
173 ABE 0.8751
174 BFM 0.8748
175 ZB1 0.8747
176 54G 0.8743
177 IPM 0.8742
178 32O 0.8740
179 2XX 0.8740
180 ORO 0.8740
181 SFU 0.8739
182 S76 0.8738
183 OVV 0.8737
184 TMH 0.8731
185 308 0.8730
186 F0J 0.8727
187 WBU 0.8725
188 RIM 0.8723
189 AH8 0.8722
190 TNE 0.8722
191 3RK 0.8721
192 8TX 0.8721
193 EU7 0.8719
194 SJ5 0.8718
195 34V 0.8717
196 EUG 0.8717
197 4HM 0.8712
198 7HQ 0.8710
199 IMR 0.8706
200 2A7 0.8701
201 XQG 0.8700
202 IUP 0.8700
203 GCB 0.8700
204 R2B 0.8699
205 R1X 0.8699
206 GUN 0.8698
207 FSW 0.8697
208 RSF 0.8696
209 BZX 0.8693
210 GYE 0.8693
211 LXC 0.8692
212 0R0 0.8691
213 NK 0.8691
214 XAN 0.8691
215 7B4 0.8689
216 261 0.8688
217 9DG 0.8686
218 G5V 0.8684
219 GCU 0.8683
220 TCM 0.8680
221 LZM 0.8679
222 42A 0.8678
223 ASC 0.8677
224 NMJ 0.8676
225 Q6T 0.8672
226 ADO 0.8670
227 MVL 0.8666
228 53C 0.8665
229 ZZ3 0.8664
230 5RN 0.8664
231 6MH 0.8661
232 AOS 0.8660
233 INO 0.8660
234 OEM 0.8656
235 3AB 0.8655
236 DHS 0.8653
237 8EW 0.8653
238 GLU 0.8653
239 DIE 0.8645
240 HGQ 0.8645
241 42C 0.8642
242 SVJ 0.8641
243 286 0.8639
244 CRS 0.8633
245 AKH 0.8632
246 JIF 0.8631
247 8H8 0.8628
248 HX3 0.8627
249 R8A 0.8627
250 DHB 0.8626
251 CAX 0.8623
252 MYJ 0.8621
253 ROR 0.8620
254 4CS 0.8615
255 5OB 0.8612
256 3U4 0.8612
257 BDP 0.8610
258 URQ 0.8607
259 SXS 0.8605
260 4NC 0.8600
261 6JN 0.8598
262 ES6 0.8590
263 F05 0.8590
264 G8M 0.8584
265 FP1 0.8580
266 2LP 0.8579
267 8GC 0.8576
268 C2A 0.8573
269 SHG 0.8566
270 KPL 0.8563
271 EDG 0.8562
272 LYL 0.8560
273 HMU 0.8555
274 B57 0.8554
275 3OC 0.8549
276 3MG 0.8547
277 TAR 0.8537
278 2M5 0.8527
279 2EC 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UFH; Ligand: GIF; 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: 4ufh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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