Receptor
PDB id Resolution Class Description Source Keywords
4FQT 2.2 Å NON-ENZYME: BINDING STRUCTURE OF AGAMOBP1 BOUND TO 6-METHYL-5-HEPTEN-2-ONE ANOPHELES GAMBIAE ODORANT BINDING PROTEIN ODORANT-BINDING PROTEIN
Ref.: INTERACTIONS OF ANOPHELES GAMBIAE ODORANT-BINDING P WITH A HUMAN-DERIVED REPELLENT: IMPLICATIONS FOR TH ACTION OF N,N-DIETHYL-3-METHYLBENZAMIDE (DEET). J.BIOL.CHEM. V. 288 4475 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0VT A:201;
B:202;
 Valid;
Valid;
 none;
none;
 submit data
126.196 C8 H14 O CC(=C...
PG4 A:202;
B:201;
 Invalid;
Invalid;
 none;
none;
 submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N7H 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ODORANT BINDING PROTEIN 1 FROM ANOPHELE (AGAMOBP1) WITH DEET (N,N-DIETHYL-META-TOLUAMIDE) AND PEG ANOPHELES GAMBIAE TRANSPORT PROTEIN INSECT ODORANT BINDING PROTEIN OBP1 AGADEET N N-DIETHYL-META-TOLUAMIDE OLFACTION
Ref.: ANOPHELES GAMBIAE ODORANT BINDING PROTEIN CRYSTAL C WITH THE SYNTHETIC REPELLENT DEET: IMPLICATIONS FOR STRUCTURE-BASED DESIGN OF NOVEL MOSQUITO REPELLENTS CELL.MOL.LIFE SCI. V. 69 283 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
4 3OGN - 3OG C18 H32 O4 CCCCCCCCCC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
4 3OGN - 3OG C18 H32 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0VT; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 0VT 1 1
2 58X 0.454545 0.636364
3 650 0.448276 0.705882
4 GRQ 0.4375 0.823529
5 DXJ 0.405405 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: 0VT; Similar ligands found: 417
No: Ligand Similarity coefficient
1 URP 1.0000
2 GUA 0.9986
3 OEG 0.9799
4 AKG 0.9669
5 7BC 0.9641
6 OGA 0.9634
7 PG3 0.9623
8 SIN 0.9612
9 9X6 0.9583
10 ONL 0.9550
11 2HG 0.9533
12 3HG 0.9531
13 LMR 0.9516
14 9ON 0.9516
15 OKG 0.9506
16 2IT 0.9506
17 GLU 0.9498
18 LEU 0.9484
19 CCD 0.9483
20 DGL 0.9477
21 MAE 0.9476
22 GGL 0.9475
23 DAS 0.9457
24 KMH 0.9454
25 COI 0.9450
26 AG2 0.9442
27 4LR 0.9442
28 S2G 0.9440
29 IP8 0.9435
30 CHH 0.9434
31 DGN 0.9431
32 GPJ 0.9430
33 CCE 0.9428
34 DAV 0.9425
35 ACH 0.9423
36 URO 0.9423
37 URQ 0.9422
38 TIU 0.9419
39 OAA 0.9405
40 GLN 0.9394
41 6NA 0.9392
42 VKC 0.9386
43 SHO 0.9385
44 HTX 0.9385
45 ZGL 0.9374
46 RTK 0.9369
47 MHO 0.9367
48 6JN 0.9351
49 3S5 0.9349
50 40E 0.9349
51 H95 0.9344
52 NM3 0.9338
53 MHN 0.9332
54 NM2 0.9326
55 MUC 0.9324
56 SHV 0.9323
57 MLT 0.9319
58 NLE 0.9315
59 GPF 0.9313
60 R9M 0.9311
61 HE4 0.9311
62 4MV 0.9306
63 PG0 0.9294
64 ORN 0.9294
65 HX2 0.9292
66 ASP 0.9291
67 KQY 0.9282
68 HIS 0.9281
69 GLY GLY 0.9273
70 7OD 0.9272
71 LYS 0.9271
72 N6C 0.9269
73 PGA 0.9266
74 AT3 0.9265
75 HPN 0.9263
76 16D 0.9263
77 PAC 0.9256
78 8EW 0.9255
79 ACA 0.9253
80 LEA 0.9250
81 TEO 0.9246
82 3PG 0.9242
83 HG3 0.9242
84 TIH 0.9241
85 FUM 0.9241
86 ASN 0.9239
87 MET 0.9231
88 G3H 0.9228
89 OCT 0.9218
90 SME 0.9215
91 QY9 0.9209
92 DQY 0.9208
93 152 0.9206
94 OK7 0.9202
95 MAH 0.9199
96 9GB 0.9198
97 3YP 0.9191
98 GVM 0.9191
99 DE5 0.9188
100 49F 0.9187
101 HCI 0.9183
102 5XA 0.9182
103 5XB 0.9181
104 HE2 0.9179
105 9J3 0.9177
106 FK8 0.9174
107 HPV 0.9166
108 HHI 0.9164
109 3OL 0.9157
110 J9N 0.9156
111 ENV 0.9155
112 SHF 0.9152
113 BHH 0.9152
114 NF3 0.9150
115 GZ3 0.9149
116 3OM 0.9147
117 PEP 0.9140
118 HSO 0.9134
119 13P 0.9134
120 DHI 0.9132
121 O45 0.9128
122 X1S 0.9128
123 SPA 0.9128
124 PHB 0.9127
125 1KA 0.9127
126 S8V 0.9123
127 PGH 0.9123
128 3LR 0.9118
129 PO6 0.9114
130 PBZ 0.9112
131 SD4 0.9112
132 SEP 0.9106
133 K34 0.9106
134 M4T 0.9104
135 UGC 0.9103
136 PHU 0.9100
137 RUJ 0.9097
138 M45 0.9090
139 7C3 0.9089
140 98J 0.9087
141 IXW 0.9083
142 OSE 0.9081
143 DAL DAL 0.9081
144 PAB 0.9077
145 SSN 0.9077
146 UN1 0.9077
147 SSB 0.9076
148 MSE 0.9076
149 1GP 0.9073
150 NPO 0.9072
151 4SD 0.9072
152 YIV 0.9069
153 173 0.9066
154 BHU 0.9065
155 M3P 0.9063
156 11C 0.9062
157 PIY 0.9061
158 2FT 0.9060
159 BHL 0.9060
160 BHL BHL 0.9060
161 SPV 0.9059
162 HP6 0.9057
163 TCA 0.9054
164 DHM 0.9054
165 PC 0.9052
166 ALA ALA 0.9052
167 AC6 0.9047
168 HSE 0.9043
169 FOM 0.9041
170 2RH 0.9040
171 DYT 0.9037
172 PLU 0.9035
173 G3P 0.9033
174 0L1 0.9032
175 1Y6 0.9029
176 RB5 0.9027
177 MSL 0.9027
178 DIR 0.9024
179 NTU 0.9020
180 JYD 0.9020
181 1SH 0.9016
182 ABU 0.9014
183 HX4 0.9013
184 XYL 0.9011
185 8GL 0.9010
186 GJZ 0.9010
187 HGA 0.9009
188 PPY 0.9007
189 DZA 0.9006
190 HBD 0.9005
191 CCU 0.9004
192 268 0.9003
193 LNO 0.8997
194 MZT 0.8995
195 XIZ 0.8995
196 BNF 0.8992
197 MEQ 0.8990
198 HCS 0.8984
199 K6H 0.8982
200 M6H 0.8980
201 PBA 0.8979
202 NYL 0.8977
203 DLY 0.8974
204 AHN 0.8973
205 ISZ 0.8971
206 LYN 0.8970
207 PEQ 0.8969
208 FBJ 0.8965
209 2CO 0.8964
210 KMT 0.8960
211 OC9 0.8957
212 LTL 0.8955
213 DYA 0.8955
214 R2P 0.8950
215 NFA 0.8946
216 MED 0.8944
217 E4P 0.8941
218 NSB 0.8941
219 4WL 0.8941
220 AL0 0.8941
221 PIM 0.8940
222 GLO 0.8940
223 4TB 0.8939
224 AOT 0.8939
225 9YT 0.8936
226 KDG 0.8933
227 266 0.8931
228 CYX 0.8930
229 ZBT 0.8930
230 4MA 0.8929
231 PSE 0.8929
232 PNZ 0.8928
233 BUB 0.8928
234 KTA 0.8925
235 CFI 0.8925
236 PHE 0.8924
237 0BP 0.8919
238 3PP 0.8918
239 3SL 0.8918
240 CXP 0.8917
241 TZL 0.8917
242 B40 0.8916
243 EOU 0.8913
244 PRA 0.8911
245 A5E 0.8906
246 HL5 0.8906
247 4ZA 0.8905
248 CXF 0.8905
249 BHO 0.8902
250 XBT 0.8899
251 PPR 0.8896
252 GP9 0.8895
253 NMG 0.8895
254 826 0.8893
255 MPV 0.8888
256 TYL 0.8886
257 HBU 0.8886
258 RNS 0.8884
259 F9P 0.8884
260 AE3 0.8879
261 M3H 0.8877
262 HSM 0.8876
263 Q9Z 0.8873
264 F4E 0.8873
265 HIC 0.8873
266 K6V 0.8871
267 N4B 0.8870
268 DII 0.8869
269 OOG 0.8868
270 XRG 0.8865
271 TPA 0.8865
272 4LW 0.8861
273 B3U 0.8860
274 I4B 0.8855
275 64Z 0.8855
276 N9J 0.8855
277 FAN 0.8854
278 ONH 0.8848
279 BPN 0.8848
280 7A8 0.8846
281 DHB 0.8843
282 93K 0.8838
283 IHB 0.8837
284 AEG 0.8835
285 FEH 0.8835
286 3QM 0.8830
287 PJL 0.8829
288 TYE 0.8828
289 4P5 0.8827
290 BNL 0.8827
291 1X4 0.8827
292 FOC 0.8827
293 HDH 0.8824
294 PMF 0.8823
295 HMS 0.8823
296 S2P 0.8823
297 011 0.8823
298 NIZ 0.8817
299 264 0.8816
300 AMS 0.8810
301 B85 0.8810
302 MSR 0.8809
303 9TW 0.8808
304 XUL 0.8807
305 2FM 0.8806
306 IWT 0.8806
307 J0Z 0.8803
308 SNU 0.8801
309 129 0.8798
310 INO 0.8798
311 AMH 0.8797
312 A8C 0.8795
313 258 0.8789
314 7UC 0.8789
315 LUQ 0.8787
316 SW7 0.8786
317 HY1 0.8784
318 OTR 0.8781
319 271 0.8780
320 PEL 0.8780
321 HFA 0.8780
322 A29 0.8777
323 ESX 0.8773
324 6XA 0.8770
325 O8Y 0.8770
326 GLY ALA 0.8766
327 SHI 0.8766
328 OCA 0.8764
329 SKJ 0.8762
330 PEA 0.8762
331 P9P 0.8759
332 TZF 0.8756
333 FUD 0.8756
334 QMP 0.8754
335 I1E 0.8754
336 NSD 0.8753
337 CPZ 0.8751
338 ENW 0.8746
339 7VP 0.8746
340 R67 0.8745
341 LT1 0.8744
342 174 0.8744
343 SYC 0.8743
344 TPO 0.8742
345 ROR 0.8733
346 HPS 0.8732
347 ANN 0.8730
348 MEV 0.8729
349 P72 0.8727
350 LFC 0.8726
351 RAT 0.8721
352 HC4 0.8715
353 ESP 0.8712
354 CHB 0.8707
355 4NM 0.8703
356 MPJ 0.8701
357 DPN 0.8701
358 NNH 0.8698
359 36Y 0.8698
360 1F1 0.8688
361 2ZM 0.8685
362 BZ2 0.8684
363 MTL 0.8684
364 PH3 0.8684
365 6NT 0.8682
366 FHB 0.8681
367 HL4 0.8681
368 1L5 0.8680
369 YZM 0.8679
370 M44 0.8675
371 CEE 0.8675
372 ABI 0.8673
373 A20 0.8671
374 3A9 0.8668
375 SOR 0.8668
376 5FX 0.8663
377 6TZ 0.8662
378 5LA 0.8661
379 R20 0.8659
380 P81 0.8656
381 1CO 0.8651
382 0HN 0.8648
383 4LV 0.8644
384 4A3 0.8643
385 2HO 0.8642
386 JLZ 0.8641
387 URS 0.8634
388 3SS 0.8632
389 NCT 0.8626
390 B3M 0.8619
391 DHR 0.8618
392 RNT 0.8618
393 AOS 0.8616
394 MLZ 0.8613
395 JB8 0.8613
396 8SZ 0.8611
397 NLP 0.8610
398 GLR 0.8607
399 LQ2 0.8602
400 3NY 0.8600
401 54D 0.8598
402 SN4 0.8595
403 MPH 0.8594
404 JDN 0.8590
405 JZ7 0.8589
406 HQJ 0.8584
407 NMH 0.8582
408 P58 0.8575
409 L5V 0.8571
410 JAW 0.8571
411 HF2 0.8561
412 6NI 0.8560
413 LNR 0.8552
414 MES 0.8551
415 5NI 0.8551
416 9SE 0.8536
417 I3E 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N7H; Ligand: DE3; 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: 3n7h.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3N7H; Ligand: DE3; 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: 3n7h.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
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