Receptor
PDB id Resolution Class Description Source Keywords
3K3G 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE UREA TRANSPORTER FROM DESULFOVIBRIO BOUND TO 1,3-DIMETHYLUREA DESULFOVIBRIO VULGARIS MEMBRANE PROTEIN CHANNEL UREA TRANSPORT TRANSPORTER TRANPROTEIN STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITNEW YORK CONSORTIUM ON MEMBRANE PROTEIN STRUCTURE NYCOMPS
Ref.: CRYSTAL STRUCTURE OF A BACTERIAL HOMOLOGUE OF THE K UREA TRANSPORTER. NATURE V. 462 757 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AU A:338;
A:339;
A:340;
A:341;
A:342;
A:343;
A:344;
A:345;
A:346;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
196.967 Au [Au+]
MMU A:347;
A:348;
Valid;
Valid;
none;
none;
ic50 = 1.4 mM
88.108 C3 H8 N2 O CNC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K3G 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF THE UREA TRANSPORTER FROM DESULFOVIBRIO BOUND TO 1,3-DIMETHYLUREA DESULFOVIBRIO VULGARIS MEMBRANE PROTEIN CHANNEL UREA TRANSPORT TRANSPORTER TRANPROTEIN STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITNEW YORK CONSORTIUM ON MEMBRANE PROTEIN STRUCTURE NYCOMPS
Ref.: CRYSTAL STRUCTURE OF A BACTERIAL HOMOLOGUE OF THE K UREA TRANSPORTER. NATURE V. 462 757 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3K3G ic50 = 1.4 mM MMU C3 H8 N2 O CNC(=O)NC
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 3K3G ic50 = 1.4 mM MMU C3 H8 N2 O CNC(=O)NC
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3K3G ic50 = 1.4 mM MMU C3 H8 N2 O CNC(=O)NC
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MMU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MMU 1 1
2 NMU 0.5 0.894737
3 XRG 0.428571 0.692308
Similar Ligands (3D)
Ligand no: 1; Ligand: MMU; Similar ligands found: 307
No: Ligand Similarity coefficient
1 MEU 1.0000
2 GOL 1.0000
3 CYS 1.0000
4 2HA 0.9972
5 ABA 0.9821
6 3GR 0.9736
7 HAE 0.9615
8 F3V 0.9541
9 FAH 0.9530
10 AKR 0.9523
11 GOA 0.9519
12 NHY 0.9511
13 GLY 0.9510
14 PUT 0.9509
15 GLV 0.9501
16 1BP 0.9493
17 2MZ 0.9492
18 PPI 0.9490
19 NIE 0.9485
20 XIX 0.9482
21 HYN 0.9481
22 HIU 0.9480
23 TCV 0.9480
24 2KT 0.9472
25 MGX 0.9460
26 4MZ 0.9453
27 TSZ 0.9447
28 2A1 0.9446
29 ALA 0.9440
30 25T 0.9439
31 61G 0.9436
32 1CB 0.9433
33 DSN 0.9428
34 3MT 0.9427
35 3PY 0.9421
36 CEJ 0.9415
37 BRP 0.9408
38 JZ6 0.9405
39 13D 0.9403
40 1DH 0.9401
41 5MP 0.9401
42 R3W 0.9401
43 D2P 0.9401
44 SER 0.9396
45 5KX 0.9392
46 MZY 0.9389
47 MZ0 0.9384
48 PXO 0.9371
49 BAQ 0.9370
50 MR3 0.9370
51 F50 0.9365
52 BYZ 0.9361
53 AMT 0.9360
54 AGU 0.9356
55 1MZ 0.9353
56 ATO 0.9347
57 ES3 0.9344
58 KG7 0.9342
59 HOW 0.9335
60 NVI 0.9333
61 24T 0.9333
62 3TR 0.9330
63 2AI 0.9325
64 SAR 0.9323
65 HVB 0.9321
66 ATQ 0.9320
67 PYZ 0.9317
68 DGY 0.9308
69 4JU 0.9306
70 CRD 0.9303
71 CP2 0.9294
72 GXV 0.9292
73 BUA 0.9289
74 GBL 0.9286
75 DMG 0.9282
76 BAL 0.9265
77 CXL 0.9246
78 3OH 0.9245
79 BVC 0.9220
80 V1L 0.9213
81 BVG 0.9210
82 A2Q 0.9207
83 CYH 0.9198
84 E60 0.9197
85 FW5 0.9196
86 ITU 0.9196
87 BXO 0.9195
88 OHG 0.9194
89 IPH 0.9193
90 PXY 0.9188
91 2MH 0.9188
92 MBN 0.9187
93 9A4 0.9186
94 DXX 0.9185
95 MLA 0.9183
96 PYR 0.9177
97 BXA 0.9174
98 GXE 0.9167
99 P2D 0.9166
100 3CL 0.9160
101 OXM 0.9160
102 25R 0.9158
103 WOT 0.9154
104 3AP 0.9150
105 2IM 0.9150
106 LGA 0.9143
107 9PO 0.9143
108 HVQ 0.9138
109 BML 0.9137
110 LG4 0.9136
111 PCR 0.9135
112 HRZ 0.9134
113 HVK 0.9133
114 FPI 0.9133
115 BU4 0.9132
116 2AP 0.9131
117 MLI 0.9130
118 HQE 0.9126
119 EGD 0.9120
120 4AP 0.9113
121 C5J 0.9106
122 PRO 0.9106
123 AMC 0.9104
124 J3K 0.9102
125 HAI 0.9100
126 PIH 0.9100
127 3ZS 0.9095
128 9A7 0.9090
129 MAK 0.9084
130 OXL 0.9080
131 PLQ 0.9067
132 DBB 0.9062
133 ETX 0.9060
134 2RA 0.9055
135 4HS 0.9054
136 9X7 0.9052
137 FPN 0.9052
138 DA1 0.9048
139 4XX 0.9047
140 8CL 0.9046
141 OXD 0.9045
142 ETF 0.9041
143 KIV 0.9040
144 03W 0.9040
145 6SP 0.9040
146 C2N 0.9032
147 LAC 0.9031
148 HUI 0.9030
149 BUO 0.9028
150 4CH 0.9028
151 HHN 0.9026
152 THR 0.9026
153 TTO 0.9022
154 7EX 0.9015
155 BMD 0.9011
156 1SP 0.9010
157 SMB 0.9007
158 BUQ 0.9003
159 4JN 0.9003
160 BP9 0.9002
161 VAL 0.9000
162 SGL 0.8996
163 MMZ 0.8990
164 93B 0.8990
165 FOA 0.8987
166 282 0.8984
167 PRI 0.8981
168 PYM 0.8978
169 2EZ 0.8970
170 HGY 0.8970
171 IOL 0.8968
172 DE2 0.8967
173 BUB 0.8967
174 HSE 0.8966
175 PYF 0.8965
176 3BB 0.8961
177 A3B 0.8960
178 TMZ 0.8958
179 DCY 0.8954
180 5Y9 0.8952
181 HGW 0.8952
182 MZW 0.8951
183 L60 0.8950
184 HSL 0.8946
185 HBX 0.8941
186 CHT 0.8923
187 69O 0.8923
188 MTG 0.8920
189 PE9 0.8920
190 NBE 0.8918
191 TP5 0.8916
192 CRS 0.8915
193 ABU 0.8910
194 AAE 0.8910
195 J1Z 0.8909
196 280 0.8909
197 MB3 0.8908
198 TMT 0.8907
199 SYN 0.8902
200 DTI 0.8902
201 1DU 0.8900
202 PYC 0.8895
203 KSW 0.8894
204 9YL 0.8894
205 273 0.8889
206 HV2 0.8880
207 ABN 0.8880
208 39J 0.8877
209 BBU 0.8877
210 DTU 0.8857
211 T2C 0.8857
212 265 0.8855
213 23W 0.8848
214 AXO 0.8844
215 DMI 0.8842
216 1AC 0.8840
217 APY 0.8839
218 DAL 0.8837
219 2PC 0.8834
220 ALO 0.8828
221 4HA 0.8823
222 2OP 0.8823
223 PYJ 0.8816
224 TZC 0.8811
225 NIS 0.8810
226 PY7 0.8810
227 RCO 0.8808
228 JBN 0.8800
229 192 0.8800
230 C21 0.8798
231 MRY 0.8793
232 HCS 0.8791
233 1MR 0.8790
234 3CH 0.8789
235 IVA 0.8778
236 TFB 0.8772
237 IHG 0.8772
238 MAE 0.8772
239 LG3 0.8771
240 URA 0.8770
241 NAK 0.8770
242 SLP 0.8769
243 ALQ 0.8760
244 4AX 0.8760
245 CYT 0.8756
246 285 0.8755
247 SMV 0.8755
248 NBN 0.8752
249 0CL 0.8749
250 DCE 0.8749
251 TAU 0.8744
252 BVF 0.8738
253 HBS 0.8737
254 3HR 0.8737
255 JAB 0.8737
256 B24 0.8736
257 XAP 0.8735
258 HBR 0.8728
259 PRS 0.8724
260 LG5 0.8723
261 26D 0.8718
262 SIN 0.8713
263 SSN 0.8711
264 BAE 0.8709
265 JZ5 0.8706
266 HSW 0.8705
267 3HL 0.8704
268 H3M 0.8701
269 BTL 0.8700
270 AML 0.8698
271 OSM 0.8693
272 EDO 0.8690
273 9CL 0.8686
274 LEA 0.8686
275 8GF 0.8678
276 278 0.8678
277 P1R 0.8675
278 TF4 0.8670
279 BRJ 0.8670
280 LDU 0.8669
281 AKB 0.8662
282 XPO 0.8658
283 ISU 0.8653
284 B20 0.8652
285 FJO 0.8645
286 BNZ 0.8638
287 0PY 0.8636
288 HSM 0.8630
289 DTL 0.8626
290 2HE 0.8620
291 ETM 0.8619
292 VSO 0.8607
293 ODV 0.8606
294 TRI 0.8604
295 PHZ 0.8602
296 ALF 0.8600
297 NOE 0.8590
298 L89 0.8586
299 HBA 0.8583
300 MSF 0.8579
301 IPU 0.8559
302 CAQ 0.8551
303 PZO 0.8550
304 HX2 0.8538
305 8LG 0.8534
306 FP2 0.8526
307 1AN 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K3G; Ligand: MMU; 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: 3k3g.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K3G; Ligand: MMU; 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: 3k3g.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3K3G; Ligand: MMU; 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: 3k3g.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K3G; Ligand: MMU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3k3g.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3K3G; Ligand: MMU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3k3g.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3K3G; Ligand: MMU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3k3g.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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