Receptor
PDB id Resolution Class Description Source Keywords
4PB2 2.3 Å NON-ENZYME: OTHER STRUCTURE OF VCCNT-7C8C BOUND TO 5-FLUOROURIDINE VIBRIO CHOLERAE SEROTYPE O1 MEMBRANE PROTEIN SODIUM-COUPLED TRANSPORTER DRUG TRANSPORTFLUOROURIDINE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF NUCLEOSIDE AND NUCLEOSIDE DRUG SELECTIVITY BY CONCENTRATIVE NUCLEOSIDE TRANSPORTER ELIFE V. 3 03604 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:502;
Part of Protein;
none;
submit data
22.99 Na [Na+]
DMU A:503;
Invalid;
none;
submit data
482.562 C22 H42 O11 CCCCC...
5UD A:501;
Valid;
none;
Kd = 16 uM
262.192 C9 H11 F N2 O6 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PB2 2.3 Å NON-ENZYME: OTHER STRUCTURE OF VCCNT-7C8C BOUND TO 5-FLUOROURIDINE VIBRIO CHOLERAE SEROTYPE O1 MEMBRANE PROTEIN SODIUM-COUPLED TRANSPORTER DRUG TRANSPORTFLUOROURIDINE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF NUCLEOSIDE AND NUCLEOSIDE DRUG SELECTIVITY BY CONCENTRATIVE NUCLEOSIDE TRANSPORTER ELIFE V. 3 03604 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4PB2 Kd = 16 uM 5UD C9 H11 F N2 O6 C1=C(C(=O)....
2 4PD6 Kd = 36 uM URI C9 H12 N2 O6 C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4PB2 Kd = 16 uM 5UD C9 H11 F N2 O6 C1=C(C(=O)....
2 4PD6 Kd = 36 uM URI C9 H12 N2 O6 C1=CN(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4PB2 Kd = 16 uM 5UD C9 H11 F N2 O6 C1=C(C(=O)....
2 4PD6 Kd = 36 uM URI C9 H12 N2 O6 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5UD; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 5UD 1 1
2 GPK 0.9 0.953125
3 DK4 0.732143 0.921875
4 5FU 0.683333 0.859155
5 GPQ 0.59322 0.923077
6 GPU 0.57377 0.923077
7 GP0 0.5625 0.897059
8 D1M 0.546875 0.863636
9 URI 0.5 0.920635
10 D1J 0.492958 0.814286
11 F01 0.492063 0.925373
12 ZEB 0.483333 0.890625
13 DHZ 0.467742 0.890625
14 CJB 0.453125 0.875
15 5BU 0.450704 0.833333
16 BRD 0.4375 0.84375
17 2TU 0.4375 0.823529
18 BUP 0.435897 0.847222
19 CNU 0.432432 0.77027
20 UFP 0.430556 0.786667
21 5GW 0.409639 0.783784
22 CTD 0.40625 0.859375
23 URD 0.40625 0.8125
24 5AE 0.4 0.820895
Similar Ligands (3D)
Ligand no: 1; Ligand: 5UD; Similar ligands found: 274
No: Ligand Similarity coefficient
1 CTN 0.9817
2 NOS 0.9739
3 THM 0.9722
4 FMC 0.9693
5 5MD 0.9657
6 0DN 0.9613
7 MCY 0.9602
8 B86 0.9588
9 FMB 0.9581
10 5BT 0.9577
11 RAB 0.9539
12 5F1 0.9533
13 ADN 0.9530
14 ARJ 0.9517
15 NOC 0.9517
16 ID2 0.9514
17 GEO 0.9510
18 DUR 0.9476
19 5FD 0.9475
20 PUR 0.9475
21 A 0.9473
22 TIZ 0.9464
23 1DA 0.9463
24 MDR 0.9460
25 TBN 0.9459
26 TYU 0.9458
27 NWW 0.9458
28 3D1 0.9457
29 5AD 0.9453
30 5N5 0.9453
31 3BH 0.9453
32 THU 0.9449
33 UA2 0.9443
34 Y3J 0.9434
35 TAL 0.9426
36 TMC 0.9421
37 IMH 0.9420
38 FM2 0.9408
39 9DI 0.9406
40 XYA 0.9403
41 5CD 0.9393
42 RPP 0.9388
43 3DT 0.9387
44 6MD 0.9387
45 A4D 0.9384
46 PRH 0.9382
47 HPR 0.9382
48 2FA 0.9376
49 FTU 0.9375
50 FM1 0.9368
51 DCZ 0.9359
52 EKH 0.9359
53 5ID 0.9351
54 GMP 0.9338
55 6CR 0.9333
56 5NB 0.9321
57 DNB 0.9320
58 AR3 0.9312
59 IMG 0.9310
60 8OX 0.9310
61 DDU 0.9304
62 AD3 0.9300
63 H7S 0.9300
64 NQ7 0.9298
65 CFE 0.9295
66 TIA 0.9293
67 DBM 0.9290
68 CL9 0.9286
69 3AD 0.9281
70 AHU 0.9276
71 NNR 0.9275
72 MTH 0.9264
73 MTA 0.9262
74 SCT 0.9255
75 I5A 0.9249
76 MTP 0.9243
77 7D7 0.9218
78 PIR 0.9216
79 NIR 0.9210
80 5I5 0.9205
81 DCF 0.9205
82 UUA 0.9195
83 5BX 0.9181
84 RFZ 0.9174
85 2FD 0.9169
86 MTI 0.9164
87 AFX 0.9163
88 MG7 0.9151
89 4UO 0.9142
90 GNG 0.9136
91 RBV 0.9135
92 MTM 0.9127
93 BVD 0.9126
94 CDY 0.9123
95 BP3 0.9120
96 3L1 0.9119
97 NWQ 0.9116
98 MZR 0.9114
99 ANU 0.9112
100 JVQ 0.9109
101 AZZ 0.9105
102 H70 0.9079
103 PBQ 0.9077
104 8HG 0.9063
105 9UL 0.9060
106 TRP 0.9049
107 ACE TRP 0.9039
108 WOE 0.9038
109 CC5 0.9033
110 EXR 0.9026
111 0GA 0.9008
112 69K 0.9004
113 HBI 0.8988
114 LVY 0.8984
115 N8Z 0.8974
116 26A 0.8973
117 30G 0.8973
118 5JT 0.8972
119 EP4 0.8968
120 LLT 0.8968
121 A9K 0.8966
122 RVD 0.8966
123 6HX 0.8960
124 U2Z 0.8957
125 TO1 0.8956
126 X29 0.8946
127 JA3 0.8945
128 X11 0.8945
129 ZIQ 0.8944
130 A4N 0.8942
131 MCF 0.8942
132 HO4 0.8939
133 7CI 0.8938
134 S0G 0.8936
135 GFE 0.8927
136 A4Q 0.8921
137 2UD 0.8911
138 Z8B 0.8911
139 3DH 0.8909
140 JF8 0.8909
141 CJZ 0.8905
142 ZYW 0.8900
143 BP6 0.8886
144 6HO 0.8886
145 ZAS 0.8883
146 ZYV 0.8880
147 W29 0.8873
148 TH4 0.8863
149 Z15 0.8857
150 QMR 0.8854
151 C0H 0.8852
152 DTR 0.8850
153 ITW 0.8848
154 RVB 0.8848
155 3SU 0.8845
156 0FR 0.8844
157 FWD 0.8841
158 XTS 0.8841
159 38B 0.8839
160 FCW 0.8834
161 IA2 0.8834
162 NIY 0.8830
163 U5P 0.8830
164 Z57 0.8826
165 EF2 0.8824
166 X2M 0.8818
167 DKX 0.8815
168 A7K 0.8801
169 DKZ 0.8801
170 CMU 0.8800
171 2JM 0.8799
172 JGB 0.8796
173 CTE 0.8796
174 6J3 0.8788
175 SOV 0.8787
176 89J 0.8786
177 2K8 0.8782
178 DAH 0.8778
179 KWB 0.8778
180 XYP XYP 0.8778
181 TCL 0.8777
182 HNK 0.8777
183 RVE 0.8776
184 BZM 0.8776
185 CWD 0.8771
186 UVC 0.8771
187 1ZC 0.8768
188 BWD 0.8761
189 B21 0.8760
190 FMQ 0.8758
191 AUT 0.8758
192 JMS 0.8752
193 3Y7 0.8744
194 50C 0.8743
195 KYN 0.8736
196 RVC 0.8736
197 LDC 0.8734
198 Z16 0.8734
199 DIF 0.8731
200 78U 0.8730
201 GA2 0.8727
202 MXD 0.8726
203 IWD 0.8724
204 9CE 0.8723
205 JO5 0.8723
206 HMD 0.8721
207 4GU 0.8721
208 FB4 0.8716
209 DTE 0.8712
210 17C 0.8709
211 II4 0.8709
212 ACK 0.8707
213 6J9 0.8706
214 Z2T 0.8706
215 SY4 0.8703
216 7QV 0.8700
217 KF5 0.8693
218 VCE 0.8692
219 EAJ 0.8691
220 A4B 0.8688
221 M5H 0.8684
222 MMS 0.8674
223 I2E 0.8673
224 SQP 0.8673
225 7R7 0.8671
226 QQX 0.8668
227 BQ2 0.8667
228 Z21 0.8665
229 3VW 0.8664
230 43U 0.8658
231 JF1 0.8657
232 HNL 0.8655
233 QQY 0.8653
234 MPK 0.8651
235 XYS XYP 0.8651
236 SV4 0.8650
237 JRB 0.8648
238 NEU 0.8641
239 PQT 0.8638
240 SLY 0.8637
241 5E4 0.8633
242 VUP 0.8632
243 43P 0.8631
244 BZQ 0.8629
245 C5P 0.8627
246 92O 0.8618
247 SGV 0.8616
248 PE2 0.8616
249 IM4 0.8615
250 H2B 0.8606
251 DBQ 0.8606
252 3D8 0.8602
253 RIS 0.8601
254 9PL 0.8594
255 IOS 0.8591
256 BY5 0.8590
257 ENO 0.8586
258 TMP 0.8582
259 HNH 0.8570
260 5S9 0.8570
261 7ZL 0.8565
262 4AB 0.8565
263 ETV 0.8563
264 1Z6 0.8562
265 4K2 0.8560
266 CH 0.8555
267 XDN XYP 0.8553
268 XYP XDN 0.8553
269 KTJ 0.8543
270 X0T 0.8538
271 3AK 0.8534
272 0XR 0.8530
273 MFR 0.8511
274 683 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PB2; Ligand: 5UD; 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: 4pb2.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4PB2; Ligand: 5UD; 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: 4pb2.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4PB2; Ligand: 5UD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4pb2.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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