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Receptor
PDB id Resolution Class Description Source Keywords
3n7s 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ECTODOMAIN COMPLEX OF THE CGRP RECE CLASS-B GPCR, REVEALS THE SITE OF DRUG ANTAGONISM HOMO SAPIENS GPCR CLASS B GPCR ANTAGONIST OLCEGEPANT TELCAGEPANT MIGMEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE ECTODOMAIN COMPLEX OF THE RECEPTOR, A CLASS-B GPCR, REVEALS THE SITE OF DRUG ANTAGONISM. STRUCTURE V. 18 1083 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3N6 A:1;
Valid;
none;
Kd < 20 nM
869.645 C38 H47 Br2 N9 O5 c1ccc...
3N7 B:1;
Valid;
none;
submit data
346.389 C18 H18 N8 Cc1cc...
SO4 C:1;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N7S 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ECTODOMAIN COMPLEX OF THE CGRP RECE CLASS-B GPCR, REVEALS THE SITE OF DRUG ANTAGONISM HOMO SAPIENS GPCR CLASS B GPCR ANTAGONIST OLCEGEPANT TELCAGEPANT MIGMEMBRANE PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE ECTODOMAIN COMPLEX OF THE RECEPTOR, A CLASS-B GPCR, REVEALS THE SITE OF DRUG ANTAGONISM. STRUCTURE V. 18 1083 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 3N7S Kd < 20 nM 3N6 C38 H47 Br2 N9 O5 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3N7S Kd < 20 nM 3N6 C38 H47 Br2 N9 O5 c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 3N7S Kd < 20 nM 3N6 C38 H47 Br2 N9 O5 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3N6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3N6 1 1
Ligand no: 2; Ligand: 3N7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3N7 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N7S; Ligand: 3N6; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3n7s.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4M5P MLA 8.33333
2 1R6N 434 9.56522
3 4WGF HX2 11.3043
4 6CAM BGC 13.913
Pocket No.: 2; Query (leader) PDB : 3N7S; Ligand: 3N7; Similar sites found with APoc: 525
This union binding pocket(no: 2) in the query (biounit: 3n7s.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5TVI MYR None
2 4QC6 30N None
3 5HVA DUP None
4 4B7P 9UN None
5 4R57 ACO None
6 6AYH C3G None
7 4M0R 644 None
8 5N8V KZZ None
9 4HBM 0Y7 None
10 1NRJ GTP None
11 2GBB CIT None
12 5MWE TCE None
13 1LQY BB2 None
14 3WBG 2AN None
15 4RJD TFP None
16 5UC4 83S None
17 4BAS GNP None
18 3ZLM ANP None
19 5N5D SAM None
20 5HZ9 5M8 None
21 3V66 D3A 1.73913
22 5X4Q 7Z6 1.73913
23 4OIV XX9 1.73913
24 4NAT ADP 1.73913
25 4NAT 2W5 1.73913
26 2QM9 TDZ 1.73913
27 1JGS SAL 2.08333
28 1ATL 0QI 2.08333
29 5MTE BB2 2.08333
30 1MMQ RRS 2.08333
31 1BWO LPC 2.22222
32 5HDJ FMN 2.6087
33 6AYI C3G 2.6087
34 4J7Q B7N 2.6087
35 4AIG FLX 2.6087
36 1KUK PCA LYS TRP 2.6087
37 4WZV E40 2.6087
38 2YI0 YI0 2.6087
39 4FDV 0UK 3.125
40 2ALG DAO 3.26087
41 2ALG HP6 3.26087
42 5UWA 8ND 3.44828
43 2Z7I 742 3.47826
44 1HG4 LPP 3.47826
45 5HZ5 65X 3.47826
46 5KAU RHQ 3.47826
47 2EIX FAD 3.47826
48 1W6U HXC 3.47826
49 4BNU 9KQ 3.47826
50 6BR8 6OU 3.47826
51 1VPV PLM 3.47826
52 4WKI 3PW 4.16667
53 5GUE GGS 4.16667
54 4XOQ F42 4.16667
55 2GFD RDA 4.16667
56 5I49 2KH 4.34783
57 2E2R 2OH 4.34783
58 2I0G I0G 4.34783
59 6CHP F0Y 4.34783
60 1UDY FAD 4.34783
61 5B4B LP5 4.34783
62 2C78 PUL 4.34783
63 4QVX 3CQ 4.34783
64 5V4R MGT 4.34783
65 2EVL GAL SPH EIC 4.34783
66 6GL8 F3Q 4.34783
67 5LJ0 6XX 4.34783
68 1UDY CS8 4.34783
69 2OBD PCW 5.20833
70 4U03 TLL 5.20833
71 4U03 GTP 5.20833
72 6C6O ENG 5.20833
73 1IYK MYA 5.20833
74 4XT8 TMQ 5.20833
75 2OBD 2OB 5.20833
76 5UR1 YY9 5.20833
77 6B3A SAM 5.20833
78 4S1B 2BA 5.20833
79 2JC9 ADN 5.20833
80 1HK8 DGT 5.20833
81 2V1O COA 5.20833
82 3D78 NBB 5.21739
83 1BGQ RDC 5.21739
84 5A4W QCT 5.21739
85 1LVK MNT BEF 5.21739
86 2WZG UPG 5.21739
87 2A1L PCW 5.21739
88 3OKI OKI 5.21739
89 3RGA ILD 5.21739
90 5IF4 6AK 5.21739
91 3NFD COA 5.21739
92 4QWT ACD 5.21739
93 1DTL BEP 5.21739
94 1DKF OLA 6.08696
95 1YKI NFZ 6.08696
96 5CSD ACD 6.08696
97 4KVX ACO 6.08696
98 1YRE COA 6.08696
99 2FTB OLA 6.08696
100 1ICV FMN 6.08696
101 1YKI FMN 6.08696
102 1LN1 DLP 6.08696
103 5N5U 7N8 6.08696
104 6FS0 E4W 6.08696
105 5CHR 4NC 6.08696
106 2UW1 GVM 6.08696
107 1KQB FMN 6.08696
108 4E1M TQ2 6.08696
109 1KQB BEZ 6.08696
110 4NKW PLO 6.08696
111 1WWZ ACO 6.25
112 2QE4 JJ3 6.25
113 2HFP NSI 6.25
114 3GWT 066 6.25
115 3WQM B29 6.25
116 5OHJ 9VE 6.25
117 1XON PIL 6.25
118 1XM4 PIL 6.25
119 5AAV GW5 6.25
120 3G4G D71 6.25
121 4EI7 GDP 6.25
122 1F5V FMN 6.25
123 3RET PYR 6.25
124 3RET SAL 6.25
125 3COW 52H 6.25
126 1XMY ROL 6.25
127 2YNC YNC 6.25
128 1XMU ROF 6.25
129 3E3U NVC 6.25
130 4C2X NHW 6.25
131 1G27 BB1 6.25
132 3Q2H QHF 6.25
133 1JQI CAA 6.25
134 3UMV FAD 6.25
135 5JNN 6LM 6.25
136 1HFS L04 6.25
137 3WH1 NAG NAG NAG NAG 6.25
138 4R29 SAM 6.25
139 1EE0 CAA 6.25
140 2VWA PTY 6.93069
141 3KO0 TFP 6.93069
142 3SFI 3SF 6.95652
143 5HGZ ACO 6.95652
144 4NCN GTP 6.95652
145 5DLY 5D7 6.95652
146 4DP3 MMV 6.95652
147 5W7R 9Z7 6.95652
148 3L41 LYS PRO SEP GLN GLU LEU 6.95652
149 5KD8 TNR 6.95652
150 5JCA FAD 6.95652
151 5J6C FMN 6.95652
152 5MW8 ATP 6.95652
153 1PFK ADP 6.95652
154 4RW3 TDA 7.29167
155 1YP0 PEF 7.29167
156 4ASE AV9 7.29167
157 5DEY 59T 7.29167
158 3NHT U46 7.29167
159 1YMT DR9 7.29167
160 4AG8 AXI 7.29167
161 5C2H 4XU 7.29167
162 5C2H 4PX 7.29167
163 6B5K TYD 7.29167
164 1D6H COA 7.29167
165 4O1Z MXM 7.29167
166 4RW3 PLM 7.29167
167 1GHE ACO 7.29167
168 5THQ NDP 7.29167
169 5N0F 7K2 7.29167
170 5FVJ ACO 7.29167
171 6AOV SIA GAL NAG GAL NAG 7.29167
172 3UWB BB2 7.29167
173 5NWI TYR PHE SER SEP ASN 7.29167
174 1TYU GLA MAN RAM TYV GLA MAN RAM TYV 7.29167
175 4TWP AXI 7.82609
176 1V0C KNC 7.82609
177 1V0C ACO 7.82609
178 3VHE 42Q 7.82609
179 1Z3C SA8 7.82609
180 3TL1 JRO 7.82609
181 1WS1 BB2 7.82609
182 2FV5 541 7.82609
183 3RS8 APR 7.82609
184 5ICE 2H4 7.82609
185 6BQC LOP 7.82609
186 1PZO CBT 7.82609
187 4PYW ACE THR THR ALA ILE NH2 7.82609
188 3NY4 SMX 7.82609
189 5F1R 42O 7.82609
190 4L1F COS 7.82609
191 4GOJ GNP 7.82609
192 4RDN 6MD 7.82609
193 6BMS PLM 7.82609
194 5W0N 2KH 7.82609
195 3BQD DAY 7.82609
196 4Q6R 30J 7.82609
197 6CB2 OLC 7.82609
198 5NM7 GLY 7.82609
199 4KXL 6C6 8.33333
200 4FC7 COA 8.33333
201 4FC7 NAP 8.33333
202 2D5Z L35 8.33333
203 3CH6 NAP 8.33333
204 3CH6 311 8.33333
205 4M4Q 21A 8.33333
206 3ICS COA 8.33333
207 3ICT COA 8.33333
208 2HW2 RFP 8.33333
209 4P42 PEE 8.33333
210 3KDU NKS 8.33333
211 1D4O NAP 8.33333
212 3LN0 52B 8.33333
213 3F8C HT1 8.33333
214 1UOU CMU 8.33333
215 3GWL FAD 8.33333
216 1K7L 544 8.33333
217 1N1G BCP 8.69565
218 2CNT COA 8.69565
219 3JRS A8S 8.69565
220 4XPL ACO 8.69565
221 4K26 SFF 8.69565
222 2HKJ RDC 8.69565
223 4ZW3 4S9 8.69565
224 2E9L OLA 8.69565
225 4NE2 SH2 8.69565
226 3UYK 0CX 8.69565
227 3G5K BB2 8.69565
228 3R1V AZB 8.69565
229 2CB3 MLD 8.69565
230 4R3L COA 8.69565
231 4QLX KTC 8.69565
232 4QLX FMN 8.69565
233 4DV8 0LX 8.69565
234 4B1V LAB 8.69565
235 4I90 CHT 8.69565
236 3GFZ FMN 8.69565
237 5W4W 9WG 8.69565
238 3QUZ QUV 9.09091
239 3G08 FEE 9.09091
240 3RUG DB6 9.09091
241 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 9.18367
242 2GWH PCI 9.375
243 4XU6 TDA 9.375
244 1GNI OLA 9.375
245 5TO8 7FM 9.375
246 3NBK PNS 9.375
247 2XFH CL6 9.375
248 3G58 988 9.375
249 3I51 6PL 9.375
250 1H9G COA MYR 9.375
251 1ID0 ANP 9.375
252 3AQT RCO 9.375
253 4PXZ 6AD 9.375
254 4COL DTP 9.375
255 3NMV PYV 9.375
256 3KC1 2T6 9.49555
257 2Q0D ATP 9.56522
258 1R6N 434 9.56522
259 3SCM LGN 9.56522
260 5XJ7 87O 9.56522
261 2VAT COA 9.56522
262 3P5P A3C 9.56522
263 2ZXG S23 9.56522
264 4RHP PEF 9.56522
265 4JHG ZEA 9.56522
266 4H07 IPH 9.56522
267 5IM3 DTP 9.56522
268 4U0S ADP 9.56522
269 5UQK U2F 9.56522
270 4KBS PX2 9.56522
271 2WH8 II2 9.56522
272 5AG3 3EB 9.56522
273 2VZZ SCA 10.4167
274 4U0I 0LI 10.4167
275 3F8K COA 10.4167
276 4ZBR DIF 10.4167
277 2ZCQ B65 10.4167
278 5KOR GDP 10.4167
279 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 10.4167
280 4ZBR NPS 10.4167
281 1YC4 43P 10.4167
282 1P0H COA 10.4348
283 1P0H ACO 10.4348
284 5JKG 6LF 10.4348
285 3WCA FPS 10.4348
286 2YPO PHE 10.4348
287 3W5N RAM 10.4348
288 4JE7 BB2 10.4348
289 4XRZ SI6 10.4348
290 4OIC A8S 10.4348
291 2BNE U5P 10.4348
292 1T57 FMN 10.4348
293 4CDN FAD 10.4348
294 2APH AMU ALA GMA LYS DAL DAL NH2 10.4348
295 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11
296 5WL1 CUY 11.1111
297 5C9J STE 11.1111
298 5C9J DAO 11.1111
299 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 11.2245
300 1OPK P16 11.3043
301 5G57 6M5 11.3043
302 3D9F N6C 11.3043
303 4AVB ACO 11.3043
304 4UNR QZE 11.3043
305 5LGD PLM 11.3043
306 1EWF PC1 11.4583
307 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 11.4583
308 1ZED PNP 11.4583
309 4CRL C1I 11.4583
310 2VJ8 HA2 11.4583
311 5W7D PX8 11.4583
312 3NTD COA 11.4583
313 3ZLR X0B 11.4583
314 1RV0 NDG 11.4583
315 5XK9 DMA 11.4583
316 3Q8G PEE 11.4583
317 4QHP 32Q 11.4583
318 5XK9 GST 11.4583
319 3NT6 COA 11.4583
320 2RFX LEU SER SER PRO VAL THR LYS SER PHE 11.4583
321 3NTA COA 11.4583
322 3QKD HI0 11.4583
323 5BQI GSH 11.4583
324 5BQI 4UL 11.4583
325 5W8Q BU4 11.4583
326 5K53 STE 11.4583
327 2IV2 MGD 11.4583
328 2YOO K2B 11.4583
329 4DMG SAM 11.4583
330 4ORR PE3 11.4583
331 5LXT 7AK 12.1739
332 5LXT GDP 12.1739
333 1BKJ FMN 12.1739
334 2Q6B HR2 12.1739
335 1ZPD CIT 12.1739
336 1OLM VTQ 12.1739
337 5EYP GTP 12.1739
338 3RYC GTP 12.1739
339 2X5W K2B 12.1739
340 3UDZ ADP 12.1739
341 1YOK P6L 12.5
342 5W7B MYR 12.5
343 5EHR 5OD 12.5
344 1YUC EPH 12.5
345 1RM6 PCD 12.5
346 1ZDU P3A 12.5
347 2B3D FAD 12.5
348 1NP7 FAD 12.5
349 3PVT 3HC 12.5
350 2XSU PIE 12.5
351 2QZT PLM 12.5
352 5UNJ RJW 12.5
353 2JEV NHQ 12.5
354 2UXI G50 12.5
355 5ITZ GTP 12.5
356 1G8K MGD 12.5
357 4XDA ADP 12.5
358 5NKB 8ZT 12.5
359 2XVD AS6 12.5
360 3JRX S1A 13.0435
361 5V13 JH3 13.0435
362 4OMJ 2TX 13.0435
363 1XVB 3BR 13.0435
364 1NU4 MLA 13.4021
365 2XCM ADP 13.5135
366 2O1V ADP 13.5417
367 3X1M COA 13.5417
368 4OHU NAD 13.5417
369 4OHU 2TK 13.5417
370 4BQO COA 13.5417
371 4EOX 0S5 13.5417
372 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 13.5417
373 4GU5 FAD 13.5417
374 2OKL BB2 13.5417
375 6BCB GSP 13.5417
376 5JF2 SF7 13.5417
377 1CXZ GSP 13.5417
378 4NKT 2KH 13.913
379 5L4L 7OX 13.913
380 5HCV 60R 13.913
381 2A3I C0R 13.913
382 5EEH SAH 13.913
383 5EEH P9P 13.913
384 4D0G GTP 14.4928
385 3ZCB ATP 14.5161
386 3EKK GS2 14.5833
387 5D9J 0N8 14.5833
388 4POJ 2VP 14.5833
389 4M8E 29V 14.5833
390 5IKH 6BW 14.5833
391 4RKK GLC GLC GLC GLC GLC GLC 14.5833
392 4DR9 BB2 14.5833
393 3H0A 9RA 14.5833
394 2PRG BRL 14.7727
395 3TGE TGE 14.7826
396 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 14.7826
397 5Y79 3PG 14.7826
398 5EY9 5SV 14.7826
399 3QMK SGN IDS SGN IDS 15.625
400 5WX3 COA 15.625
401 5EK3 5PK 15.625
402 4DW4 U5P 15.625
403 2WCJ M21 15.625
404 3P9T TCL 15.625
405 1UBY DMA 15.625
406 1R5L VIV 15.625
407 4LNU GTP 15.625
408 3F5K CE5 15.625
409 1W96 S1A 15.6522
410 2J83 BAT 15.6522
411 5K52 OCD 15.6522
412 2GRU NAD 15.6522
413 3HLX PQQ 16.5217
414 1Z08 GNP 16.5217
415 2FP2 TSA 16.5217
416 3WYJ H78 16.5217
417 4BXK 1IU 16.5217
418 3B1M KRC 16.5217
419 1EZV SMA 16.5217
420 2IBZ UQ6 16.5217
421 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 16.6667
422 6B21 C9V 16.6667
423 3DZT EAH 16.6667
424 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 16.6667
425 2Y31 SMQ 16.6667
426 3L1N PLM 16.6667
427 1T8U UAP SGN IDS SGN 16.6667
428 3PMD 11A 16.6667
429 3W68 VIV 16.6667
430 1YQZ FAD 17.3913
431 3T58 FAD 17.3913
432 5XDT MB3 17.3913
433 5XDT GDP 17.3913
434 5V3Y 5V8 17.3913
435 2Y69 CHD 17.4603
436 1ZGA HMK 17.7083
437 2EV1 OLA 17.7083
438 5NI5 8YB 17.7083
439 4RC8 STE 17.7083
440 4DOL PLM 18.2609
441 5Z1N PEF 18.2609
442 3ZJ0 ACO 18.2609
443 2PX6 DH9 18.75
444 5EIB GTP 18.75
445 2VL8 CTS 18.75
446 3O84 HTJ 18.75
447 2VL8 UDP 18.75
448 2FKW RG1 18.8679
449 3WHB DCC 19.1304
450 1KQF MGD 19.1304
451 3AWJ COA 19.1304
452 5M36 9SZ 19.7917
453 4WO4 JLS 19.7917
454 3QBT GNP 19.7917
455 5M37 9SZ 19.7917
456 3KXC PLM 19.7917
457 5EXA 5SO 19.7917
458 3O01 DXC 20
459 5AZC PGT 20
460 2RH1 CAU 20
461 4CLI 5P8 20
462 5X5M 7YU 20
463 5MBC FMN 20
464 4LOC BTN 20
465 3ETG GTP 20.8333
466 3ETG GLU 20.8333
467 3ETG NDP 20.8333
468 3G5D 1N1 20.8333
469 1BOB ACO 20.8333
470 3ETG GWD 20.8333
471 5MW4 5JU 20.8696
472 5N26 CPT 20.8696
473 6BCA GSP 20.8696
474 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 21.7391
475 2P1O NLA 21.7391
476 2P1O IHP 21.7391
477 2J8C U10 21.875
478 2J8C SPO 21.875
479 3KDJ A8S 21.875
480 6C7D EOJ 22.6087
481 1ZDT PEF 22.9167
482 4QJR PIZ 22.9167
483 1Q1Y BB2 22.9167
484 4W97 UCA 22.9167
485 5Z84 CHD 23.4043
486 5ZCO PEK 23.4043
487 2DYR PEK 23.4043
488 2DYS PEK 23.4043
489 5ZCO PGV 23.4043
490 5Z84 PGV 23.4043
491 2DYR PGV 23.4043
492 2DYS PGV 23.4043
493 5W97 CHD 23.4043
494 5ZCO CHD 23.4043
495 2DYR TGL 23.4043
496 2DYS TGL 23.4043
497 5Z84 TGL 23.4043
498 5ZCO TGL 23.4043
499 3L9R L9R 23.4783
500 1S17 GNR 23.4783
501 5CYV WCA 23.4783
502 1YKD CMP 23.9583
503 3WR7 COA 23.9583
504 3HUJ AGH 24.3478
505 4NB5 2JT 25
506 4OGQ 7PH 26.0417
507 5LOF 70R 26.0417
508 4OGQ 3WM 26.0417
509 5OLK DTP 26.0417
510 4OGQ 2WA 26.0417
511 3RLF MAL 26.0417
512 3RMK BML 26.087
513 5UGW GSH 26.9565
514 4LA7 A1O 26.9565
515 2YB9 HA0 26.9565
516 4QOM PYG 26.9565
517 5JO1 6LM 26.9565
518 4DS8 A8S 26.9565
519 5CX6 CDP 27.0833
520 3GKJ HC3 28.6957
521 2E3N 6CM 31.25
522 2BIF BOG 31.3043
523 1FM9 9CR 32
524 3T6E UQ9 33.3333
525 2BJ4 OHT 33.913
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