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 263 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 196 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 171 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: 1
This union binding pocket(no: 1) in the query (biounit: 3n7s.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1R6N 434 0.02564 0.40007 9.56522
Pocket No.: 2; Query (leader) PDB : 3N7S; Ligand: 3N7; Similar sites found: 243
This union binding pocket(no: 2) in the query (biounit: 3n7s.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N8V KZZ 0.0005176 0.48122 None
2 4B7P 9UN 0.01987 0.43776 None
3 2GBB CIT 0.01256 0.41312 None
4 1NRJ GTP 0.02297 0.41228 None
5 5MWE TCE 0.01476 0.40971 None
6 4XCL AGS 0.02887 0.40744 None
7 4BAS GNP 0.03202 0.40223 None
8 3ZLM ANP 0.03908 0.40136 None
9 5N5D SAM 0.03012 0.40107 None
10 4OIV XX9 0.02818 0.43033 1.73913
11 1QY8 RDI 0.02442 0.40692 1.73913
12 1JGS SAL 0.0007739 0.47317 2.08333
13 1ATL 0QI 0.01532 0.42449 2.08333
14 1BWO LPC 0.01487 0.4231 2.22222
15 4J7Q B7N 0.03377 0.41779 2.6087
16 1KUK PCA LYS TRP 0.01358 0.41552 2.6087
17 4WZV E40 0.02258 0.41189 2.6087
18 3S7O LBV 0.01281 0.4387 3.125
19 2ALG DAO 0.01194 0.42938 3.26087
20 2ALG HP6 0.01194 0.42936 3.26087
21 2Z7I 742 0.03804 0.43374 3.47826
22 1VPV PLM 0.04278 0.40162 3.47826
23 2GFD RDA 0.04274 0.40236 4.16667
24 5I49 2KH 0.00219 0.4533 4.34783
25 2E2R 2OH 0.007775 0.45109 4.34783
26 2I0G I0G 0.02136 0.44343 4.34783
27 5B4B LP5 0.01848 0.43178 4.34783
28 2EVL GAL SPH EIC 0.03576 0.42418 4.34783
29 5V4R MGT 0.003942 0.42339 4.34783
30 5LJ0 6XX 0.03574 0.40547 4.34783
31 2OBD PCW 0.003294 0.47549 5.20833
32 5E9X 5LA 0.01249 0.44353 5.20833
33 2OBD 2OB 0.03201 0.42434 5.20833
34 5UR1 YY9 0.03318 0.41527 5.20833
35 3N0S ACO 0.04127 0.41487 5.20833
36 2JC9 ADN 0.01496 0.40564 5.20833
37 1HK8 DGT 0.02783 0.40491 5.20833
38 3D78 NBB 0.001963 0.492 5.21739
39 1BGQ RDC 0.001398 0.48815 5.21739
40 5D59 78M 0.02334 0.43775 5.21739
41 5W2I ADP 0.01084 0.43589 5.21739
42 5W2I I3P 0.01084 0.43589 5.21739
43 3RGA ILD 0.01979 0.42277 5.21739
44 5IF4 6AK 0.02666 0.41937 5.21739
45 4QWT ACD 0.03582 0.40416 5.21739
46 1YKI NFZ 0.01229 0.43375 6.08696
47 5CSD ACD 0.02624 0.43036 6.08696
48 4KVX ACO 0.02096 0.42115 6.08696
49 1YRE COA 0.01596 0.42075 6.08696
50 1YKI FMN 0.03253 0.41597 6.08696
51 5CHR 4NC 0.0125 0.41005 6.08696
52 2UW1 GVM 0.00987 0.40995 6.08696
53 1KQB FMN 0.0186 0.40717 6.08696
54 1KQB BEZ 0.0282 0.40259 6.08696
55 4NKW PLO 0.03115 0.40058 6.08696
56 2QE4 JJ3 0.006978 0.47024 6.25
57 1WWZ ACO 0.00613 0.45481 6.25
58 4IEH 1E9 0.005351 0.45333 6.25
59 1XON PIL 0.01403 0.43926 6.25
60 5AAV GW5 0.02754 0.43823 6.25
61 3G4G D71 0.008514 0.43775 6.25
62 3RET SAL 0.007027 0.43245 6.25
63 3RET PYR 0.007027 0.43245 6.25
64 2HFP NSI 0.01398 0.43092 6.25
65 2YNC YNC 0.0253 0.43038 6.25
66 4C2X NHW 0.0457 0.41843 6.25
67 3KRR DQX 0.04633 0.41302 6.25
68 5MES 7LT 0.01531 0.41222 6.25
69 3UMV FAD 0.03539 0.41137 6.25
70 5JNN 6LM 0.03337 0.4081 6.25
71 1HFS L04 0.03967 0.40707 6.25
72 3WH1 NAG NAG NAG NAG 0.02823 0.40698 6.25
73 2VWA PTY 0.007508 0.41433 6.93069
74 3KO0 TFP 0.008947 0.40329 6.93069
75 5HGZ ACO 0.004283 0.45975 6.95652
76 4NCN GTP 0.008117 0.43648 6.95652
77 5BYZ 4WE 0.02276 0.4252 6.95652
78 5DLY 5D7 0.03468 0.42508 6.95652
79 3VHZ L2P GLC MAN SGA 0.03846 0.42411 6.95652
80 3VHZ SOG 0.03484 0.42411 6.95652
81 5KD8 TNR 0.01805 0.40517 6.95652
82 5MW8 ATP 0.03141 0.40325 6.95652
83 4RW3 TDA 0.0002843 0.47787 7.29167
84 4ASE AV9 0.004338 0.45936 7.29167
85 5DEY 59T 0.008232 0.45697 7.29167
86 1YMT DR9 0.009034 0.44802 7.29167
87 5C2H 4XU 0.01274 0.43862 7.29167
88 5C2H 4PX 0.01625 0.43665 7.29167
89 4RW3 PLM 0.01248 0.42527 7.29167
90 1GHE ACO 0.01735 0.42464 7.29167
91 5THQ NDP 0.03138 0.40968 7.29167
92 4BKJ STI 0.02348 0.40754 7.29167
93 5N0F 7K2 0.01877 0.40743 7.29167
94 5FVJ ACO 0.03938 0.40463 7.29167
95 4TWP AXI 0.001952 0.48827 7.82609
96 1Z3C SA8 0.00693 0.44923 7.82609
97 3HY9 098 0.01325 0.42569 7.82609
98 4PYW ACE THR THR ALA ILE NH2 0.01974 0.42401 7.82609
99 5F1R 42O 0.02041 0.42248 7.82609
100 4GOJ GNP 0.01933 0.41473 7.82609
101 4RDN 6MD 0.008065 0.41166 7.82609
102 5W0N 2KH 0.01744 0.40861 7.82609
103 3BQD DAY 0.03003 0.40824 7.82609
104 3KDU NKS 0.01547 0.44755 8.33333
105 2D5Z L35 0.04224 0.43398 8.33333
106 3CH6 311 0.03475 0.43386 8.33333
107 3CH6 NAP 0.03475 0.43386 8.33333
108 2HW2 RFP 0.02038 0.42076 8.33333
109 4P42 PEE 0.02581 0.41711 8.33333
110 1UOU CMU 0.01449 0.41016 8.33333
111 2CNT COA 0.004564 0.45071 8.69565
112 3JRS A8S 0.00493 0.44842 8.69565
113 4ZW3 4S9 0.01366 0.43915 8.69565
114 3UYK 0CX 0.02765 0.42119 8.69565
115 3R1V AZB 0.01393 0.41653 8.69565
116 4R3L COA 0.04768 0.41504 8.69565
117 4QLX FMN 0.02853 0.41052 8.69565
118 4DV8 0LX 0.03972 0.40815 8.69565
119 4I90 CHT 0.008777 0.40712 8.69565
120 3GFZ FMN 0.01708 0.40637 8.69565
121 5W4W 9WG 0.02419 0.40048 8.69565
122 3G08 FEE 0.0123 0.45523 9.09091
123 5TO8 7FM 0.009539 0.44835 9.375
124 3NBK PNS 0.005991 0.44496 9.375
125 1ID0 ANP 0.01011 0.42282 9.375
126 3AQT RCO 0.003722 0.41784 9.375
127 4COL DTP 0.02424 0.40793 9.375
128 3NMV PYV 0.01695 0.40421 9.375
129 1H9G COA MYR 0.0359 0.40352 9.375
130 3KC1 2T6 0.01086 0.42563 9.49555
131 2Q0D ATP 0.0007163 0.50829 9.56522
132 2VAT COA 0.004591 0.44921 9.56522
133 2ZXG S23 0.01435 0.4271 9.56522
134 4RHP PEF 0.01208 0.42587 9.56522
135 4H07 IPH 0.02458 0.42204 9.56522
136 4U0S ADP 0.02128 0.41022 9.56522
137 5AG3 3EB 0.02862 0.40027 9.56522
138 4U0I 0LI 0.004708 0.46201 10.4167
139 4ZBR DIF 0.01284 0.43866 10.4167
140 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.04561 0.42561 10.4167
141 5KOR GDP 0.01382 0.42406 10.4167
142 3PE2 E1B 0.04949 0.42027 10.4167
143 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.03343 0.41921 10.4167
144 4ZBR NPS 0.048 0.40835 10.4167
145 1YC4 43P 0.02507 0.40137 10.4167
146 1P0H COA 0.02926 0.44232 10.4348
147 1P0H ACO 0.02992 0.44232 10.4348
148 5JKG 6LF 0.01192 0.44185 10.4348
149 3WCA FPS 0.01371 0.43383 10.4348
150 4XRZ SI6 0.02109 0.41473 10.4348
151 4OIC A8S 0.01777 0.41308 10.4348
152 2BNE U5P 0.02657 0.40839 10.4348
153 2APH AMU ALA GMA LYS DAL DAL NH2 0.02191 0.40619 10.4348
154 5C9J STE 0.01184 0.42617 11.1111
155 5L2J 70E 0.01127 0.46565 11.2245
156 5L2J 6UL 0.02476 0.44649 11.2245
157 4CRL C1I 0.008063 0.44577 11.4583
158 3NTD COA 0.02185 0.42952 11.4583
159 3Q8G PEE 0.03599 0.42702 11.4583
160 4QHP 32Q 0.01243 0.42688 11.4583
161 3NT6 COA 0.02634 0.42264 11.4583
162 2IV2 MGD 0.04148 0.40988 11.4583
163 1ZPD CIT 0.004927 0.42567 12.1739
164 1OLM VTQ 0.02189 0.41994 12.1739
165 5EYP GTP 0.04222 0.40846 12.1739
166 3UDZ ADP 0.0254 0.40066 12.1739
167 1YOK P6L 0.00311 0.47993 12.5
168 5EHR 5OD 0.001535 0.46012 12.5
169 1NP7 FAD 0.01611 0.43511 12.5
170 2QZT PLM 0.02561 0.41831 12.5
171 5UNJ RJW 0.01368 0.41773 12.5
172 5ITZ GTP 0.04083 0.40969 12.5
173 5V13 JH3 0.01603 0.42373 13.0435
174 4OMJ 2TX 0.02812 0.4198 13.0435
175 2O1V ADP 0.001104 0.4719 13.5417
176 3SVJ 4LI 0.01412 0.42179 13.5417
177 4BQO COA 0.01371 0.41509 13.5417
178 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01501 0.4121 13.5417
179 1CXZ GSP 0.02733 0.408 13.5417
180 4NKT 2KH 0.0006675 0.48689 13.913
181 5L4L 7OX 0.02167 0.43132 13.913
182 2A3I C0R 0.01741 0.42359 13.913
183 4D0G GTP 0.02183 0.40674 14.4928
184 4POJ 2VP 0.007027 0.4421 14.5833
185 5IR4 ZPE 0.0188 0.43889 14.5833
186 4M8E 29V 0.007952 0.43847 14.5833
187 5IKH 6BW 0.02016 0.43058 14.5833
188 4RKK GLC GLC GLC GLC GLC GLC 0.01764 0.41699 14.5833
189 3H0A 9RA 0.02014 0.40513 14.5833
190 2PRG BRL 0.03044 0.40234 14.7727
191 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.02634 0.42282 14.7826
192 4DW4 U5P 0.004878 0.42782 15.625
193 2WCJ M21 0.01575 0.42443 15.625
194 1UBY DMA 0.01719 0.41715 15.625
195 4LNU GTP 0.04517 0.40676 15.625
196 3F5K CE5 0.04995 0.4034 15.625
197 1W96 S1A 0.00778 0.4327 15.6522
198 2J83 BAT 0.01215 0.42274 15.6522
199 5K52 OCD 0.01927 0.4215 15.6522
200 2FP2 TSA 0.01051 0.43189 16.5217
201 3B1M KRC 0.018 0.41949 16.5217
202 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 0.02565 0.44069 16.6667
203 1T8U UAP SGN IDS SGN 0.04334 0.41398 16.6667
204 3PMD 11A 0.01493 0.41096 16.6667
205 3W68 VIV 0.02893 0.40139 16.6667
206 5XDT MB3 0.02086 0.42748 17.3913
207 5XDT GDP 0.01617 0.42687 17.3913
208 5V3Y 5V8 0.0117 0.41644 17.3913
209 1ZGA HMK 0.003026 0.44805 17.7083
210 2EV1 OLA 0.01812 0.4257 17.7083
211 4RC8 STE 0.03629 0.40319 17.7083
212 3ZJ0 ACO 0.04351 0.40463 18.2609
213 2PX6 DH9 0.005804 0.44195 18.75
214 2VL8 CTS 0.02242 0.40628 18.75
215 2VL8 UDP 0.02304 0.40285 18.75
216 3AWJ COA 0.01926 0.40755 19.1304
217 3KXC PLM 0.02959 0.40953 19.7917
218 5AZC PGT 0.01452 0.46783 20
219 3O01 DXC 0.00001503 0.4583 20
220 2RH1 CAU 0.008469 0.43013 20
221 4CLI 5P8 0.0383 0.41195 20
222 5MBC FMN 0.0243 0.40796 20
223 3ETG GTP 0.01723 0.44451 20.8333
224 3ETG GLU 0.0219 0.4444 20.8333
225 3G5D 1N1 0.01684 0.44168 20.8333
226 3ETG GWD 0.02467 0.40863 20.8333
227 5MW4 5JU 0.005025 0.4705 20.8696
228 2P1O NLA 0.0318 0.41213 21.7391
229 2J8C SPO 0.03736 0.43554 21.875
230 1ZDT PEF 0.02607 0.41836 22.9167
231 1Q1Y BB2 0.01313 0.41338 22.9167
232 2DYR PGV 0.01519 0.44403 23.4043
233 2DYR TGL 0.01895 0.43652 23.4043
234 1YKD CMP 0.004644 0.44537 23.9583
235 4QOM PYG 0.02285 0.41014 26.9565
236 5UGW GSH 0.0004474 0.41001 26.9565
237 5JO1 6LM 0.02857 0.40738 26.9565
238 5CX6 CDP 0.01176 0.40966 27.0833
239 3SXF BK5 0.01677 0.43329 28.125
240 3GKJ HC3 0.0272 0.40993 28.6957
241 2BIF BOG 0.01721 0.42529 31.3043
242 1FM9 9CR 0.005008 0.44518 32
243 2BJ4 OHT 0.006675 0.44247 33.913
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