Receptor
PDB id Resolution Class Description Source Keywords
1N22 2.4 Å EC: 5.5.1.8 (+)-BORNYL DIPHOSPHATE SYNTHASE: COMPLEX WITH MG, PYROPHOSPHATE, AND (4R)-7-AZA-7,8-DIHYDROLIMONENE SALVIA OFFICINALIS TERPENE SYNTHASE FOLD ISOMERASE
Ref.: BORNYL DIPHOSPHATE SYNTHASE: STRUCTURE AND STRATEGY FOR CARBOCATION MANIPULATION BY A TERPENOID CYCLASE PROC.NATL.ACAD.SCI.USA V. 99 15375 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7A8 A:801;
B:802;
 Valid;
Valid;
 none;
none;
 submit data
139.238 C9 H17 N CC1=C...
MG A:701;
A:702;
A:703;
B:704;
B:705;
B:706;
B:707;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
POP A:901;
B:902;
 Invalid;
Invalid;
 none;
none;
 submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N20 2.3 Å EC: 5.5.1.8 (+)-BORNYL DIPHOSPHATE SYNTHASE: COMPLEX WITH MG AND 3-AZA- 2,3-DIHYDROGERANYL DIPHOSPHATE SALVIA OFFICINALIS TERPENE SYNTHASE FOLD ISOMERASE
Ref.: BORNYL DIPHOSPHATE SYNTHASE: STRUCTURE AND STRATEGY FOR CARBOCATION MANIPULATION BY A TERPENOID CYCLASE PROC.NATL.ACAD.SCI.USA V. 99 15375 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N22 - 7A8 C9 H17 N CC1=CC[C@@....
2 1N20 - 3AG C9 H18 N O7 P2 CC(=CCC[N@....
3 1N23 - 2BN C9 H17 N CC1([C@@H]....
4 1N24 - BP2 C10 H17 O7 P2 CC1([C@@H]....
5 3M02 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
6 3LZ9 - FPF C15 H27 F O7 P2 CC(=CCC/C(....
7 4RNQ - A4S C16 H25 N O7 P2 C/C(=CCOP(....
8 5IKH - 6BW C15 H24 C[C@@H]1CC....
9 5IK6 - CRE C15 H24 CC1=CCCC(=....
10 5EAU - FFF C15 H25 F3 O7 P2 CC(=CCC/C(....
11 1HXA - FHP C15 H27 O4 P CC(=CCC/C(....
12 5IK0 - FPP C15 H28 O7 P2 CC(=CCC/C(....
13 3M00 - 2CF C15 H27 F O7 P2 CC(=CCC/C(....
14 6O9P - BFQ C9 H23 N O7 P2 CCCCC[N@](....
15 5UV1 Ki = 2.4 uM 0FV C10 H19 F O7 P2 CC(=CCC/C(....
16 5UV2 Ki = 39.5 uM LA6 C10 H19 F O7 P2 CC(=CCC/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7A8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7A8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7A8; Similar ligands found: 411
No: Ligand Similarity coefficient
1 AC6 1.0000
2 BEZ 0.9826
3 HBA 0.9800
4 BEN 0.9790
5 BAM 0.9754
6 6PC 0.9750
7 4VP 0.9733
8 NIO 0.9681
9 QSC 0.9662
10 4NC 0.9660
11 PZA 0.9613
12 FBA 0.9587
13 ISZ 0.9582
14 HDH 0.9551
15 OAA 0.9528
16 7N0 0.9524
17 4JL 0.9511
18 C2B 0.9478
19 BNS 0.9461
20 AMH 0.9460
21 CXF 0.9451
22 MRZ 0.9447
23 2CO 0.9444
24 4FA 0.9435
25 HMH 0.9434
26 GUA 0.9426
27 GLL 0.9425
28 PCA 0.9414
29 YRL 0.9395
30 SS1 0.9390
31 KOJ 0.9374
32 YCP 0.9358
33 TLA 0.9356
34 1SA 0.9337
35 3V4 0.9334
36 RSO 0.9322
37 AEF 0.9317
38 AMC 0.9311
39 FBM 0.9299
40 AKG 0.9297
41 HMU 0.9297
42 M58 0.9294
43 DHS 0.9288
44 MUC 0.9284
45 GJZ 0.9284
46 BP9 0.9283
47 OTR 0.9276
48 4XR 0.9273
49 COI 0.9268
50 LDP 0.9266
51 PRO 0.9264
52 98J 0.9261
53 XM0 0.9260
54 SRT 0.9255
55 7WG 0.9255
56 SYN 0.9255
57 GLU 0.9254
58 JZ5 0.9253
59 ILE 0.9250
60 ASP 0.9247
61 EDG 0.9238
62 MXN 0.9237
63 DHR 0.9236
64 449 0.9235
65 HYP 0.9234
66 SNE 0.9233
67 RBJ 0.9232
68 MLT 0.9229
69 3SL 0.9223
70 2PC 0.9222
71 IT2 0.9217
72 271 0.9216
73 TAR 0.9213
74 LMR 0.9212
75 24B 0.9202
76 ASN 0.9199
77 FEH 0.9199
78 MAE 0.9197
79 FOC 0.9193
80 ABN 0.9192
81 3OC 0.9188
82 ZZT 0.9181
83 4JU 0.9180
84 OGA 0.9178
85 QY9 0.9166
86 ICB 0.9165
87 HY1 0.9164
88 NSP 0.9162
89 PAC 0.9160
90 HZP 0.9155
91 URS 0.9153
92 PZI 0.9153
93 LEU 0.9152
94 CRN 0.9151
95 IOM 0.9151
96 TFB 0.9150
97 1AB 0.9150
98 AZF 0.9146
99 2MH 0.9143
100 CMS 0.9141
101 SIN 0.9141
102 FUM 0.9140
103 DGL 0.9136
104 SPA 0.9134
105 IQ0 0.9130
106 HHH 0.9129
107 X1S 0.9127
108 R1X 0.9125
109 8EZ 0.9122
110 4CS 0.9121
111 GLN 0.9119
112 R2B 0.9116
113 FA1 0.9115
114 RNS 0.9113
115 R9S 0.9109
116 PEP 0.9108
117 RNT 0.9103
118 IZC 0.9100
119 SPV 0.9100
120 PEA 0.9099
121 SEP 0.9091
122 JZ7 0.9091
123 RBL 0.9091
124 F9P 0.9090
125 IMR 0.9089
126 PYJ 0.9086
127 XLS 0.9083
128 LNO 0.9082
129 ITN 0.9082
130 C5A 0.9078
131 I4B 0.9076
132 OKG 0.9076
133 2IT 0.9073
134 HHA 0.9071
135 QMP 0.9070
136 40E 0.9069
137 HYA 0.9063
138 HSO 0.9062
139 TEO 0.9060
140 LFC 0.9059
141 PRS 0.9059
142 IT9 0.9057
143 FPI 0.9056
144 2RH 0.9052
145 PEL 0.9052
146 VAH 0.9051
147 HDA 0.9049
148 IF7 0.9048
149 DAS 0.9047
150 M4T 0.9046
151 URO 0.9044
152 HIS 0.9043
153 4RW 0.9042
154 1MR 0.9042
155 DGN 0.9040
156 RB5 0.9039
157 TZL 0.9039
158 FUD 0.9038
159 R9M 0.9037
160 ROR 0.9037
161 UY7 0.9035
162 Z6J 0.9034
163 2AL 0.9033
164 PBA 0.9029
165 S2G 0.9028
166 SME 0.9025
167 ZBT 0.9025
168 OHP 0.9023
169 2LP 0.9017
170 AEG 0.9017
171 AHR 0.9017
172 MED 0.9017
173 173 0.9015
174 RUU 0.9012
175 B24 0.9011
176 MET 0.9010
177 UYA 0.9010
178 FP1 0.9006
179 GYE 0.9005
180 DGJ 0.9004
181 42J 0.9002
182 LDU 0.9002
183 APY 0.9002
184 R67 0.9002
185 5FX 0.9000
186 GAL 0.9000
187 4HP 0.8999
188 AHB 0.8997
189 XUL 0.8996
190 13P 0.8995
191 261 0.8994
192 ACH 0.8993
193 3QM 0.8993
194 PSJ 0.8991
195 XBT 0.8990
196 IFL 0.8988
197 G3P 0.8983
198 G3H 0.8983
199 QDK 0.8982
200 282 0.8980
201 AL0 0.8979
202 NXA 0.8978
203 4MV 0.8976
204 GZL 0.8975
205 SJ5 0.8974
206 GLO 0.8974
207 DYA 0.8972
208 MNM 0.8970
209 GOJ 0.8968
210 2AS 0.8967
211 SMN 0.8967
212 SD4 0.8963
213 SOL 0.8958
214 PPR 0.8957
215 NOJ 0.8956
216 G4D 0.8956
217 PGA 0.8953
218 GLC 0.8949
219 IXW 0.8949
220 THE 0.8949
221 9CL 0.8948
222 YPN 0.8947
223 6FZ 0.8946
224 CEE 0.8944
225 0JD 0.8942
226 8EW 0.8938
227 DS0 0.8937
228 PGH 0.8935
229 GGL 0.8935
230 15N 0.8934
231 ASC 0.8934
232 LRH 0.8930
233 NMG 0.8926
234 2FT 0.8925
235 PO6 0.8925
236 23W 0.8923
237 KMH 0.8921
238 92K 0.8920
239 9J3 0.8920
240 6JN 0.8919
241 PMF 0.8916
242 2HG 0.8914
243 1P3 0.8914
244 HX2 0.8913
245 HHI 0.8913
246 BSX 0.8911
247 MEQ 0.8910
248 HSM 0.8909
249 268 0.8908
250 0V5 0.8908
251 URP 0.8906
252 EHM 0.8904
253 1DU 0.8902
254 9RW 0.8901
255 PPY 0.8901
256 JYD 0.8901
257 IFM 0.8899
258 RMN 0.8899
259 TZE 0.8897
260 GRO 0.8896
261 51F 0.8894
262 4NG 0.8893
263 3S5 0.8892
264 RIP 0.8890
265 1LN 0.8890
266 MEV 0.8890
267 3PG 0.8888
268 HY3 0.8886
269 HIO 0.8883
270 2HC 0.8880
271 RAT 0.8879
272 DAL DAL 0.8879
273 SKG 0.8874
274 DHI 0.8873
275 2XX 0.8872
276 RIB 0.8867
277 HSE 0.8866
278 FK8 0.8864
279 UGC 0.8860
280 XYL 0.8858
281 RB0 0.8858
282 HCI 0.8855
283 FUB 0.8853
284 SOR 0.8853
285 PEQ 0.8848
286 0VT 0.8846
287 H95 0.8846
288 TAG 0.8846
289 SVD 0.8845
290 RM1 0.8844
291 34V 0.8843
292 PAH 0.8842
293 K6H 0.8840
294 XIZ 0.8838
295 0OC 0.8837
296 PY7 0.8834
297 QIC 0.8833
298 GZ3 0.8831
299 CYX 0.8828
300 8GL 0.8828
301 HL5 0.8828
302 OEG 0.8827
303 SKJ 0.8826
304 6CS 0.8823
305 NLE 0.8823
306 HCS 0.8819
307 273 0.8819
308 MTL 0.8819
309 DMJ 0.8809
310 T2C 0.8809
311 AC5 0.8809
312 HMS 0.8808
313 PAF 0.8807
314 3HG 0.8805
315 NYL 0.8805
316 GPF 0.8804
317 GPJ 0.8804
318 9X7 0.8802
319 OXZ 0.8799
320 KTA 0.8797
321 BDR 0.8793
322 AGK 0.8791
323 ICF 0.8791
324 NVA 0.8790
325 4VY 0.8787
326 5HY 0.8785
327 MRY 0.8782
328 ISD 0.8781
329 PRY 0.8780
330 R2P 0.8780
331 9YL 0.8778
332 3YP 0.8776
333 BNF 0.8774
334 CSS 0.8774
335 PG3 0.8773
336 M6W 0.8771
337 NBE 0.8770
338 MLE 0.8769
339 258 0.8768
340 DMV 0.8763
341 2CL 0.8762
342 JZ4 0.8759
343 DPF 0.8758
344 TNE 0.8756
345 LCN 0.8754
346 2BX 0.8753
347 2TQ 0.8752
348 2PG 0.8752
349 N4B 0.8752
350 PTO 0.8750
351 HTX 0.8747
352 ORN 0.8747
353 GP9 0.8743
354 3BU 0.8742
355 MAN 0.8741
356 KMT 0.8740
357 MAH 0.8739
358 S24 0.8736
359 DHY 0.8731
360 3C4 0.8731
361 KPL 0.8728
362 PRA 0.8727
363 THR 0.8726
364 H62 0.8719
365 PRI 0.8719
366 AT3 0.8716
367 5XB 0.8714
368 B85 0.8711
369 ARW 0.8710
370 SC2 0.8710
371 54D 0.8704
372 GLY GLY 0.8702
373 BCU 0.8700
374 SYC 0.8699
375 GIF 0.8698
376 K7M 0.8696
377 BDF 0.8695
378 TPO 0.8691
379 CIT 0.8686
380 69O 0.8684
381 PLU 0.8680
382 LPK 0.8678
383 K6V 0.8677
384 DTL 0.8671
385 WOO 0.8671
386 APG 0.8670
387 HPS 0.8669
388 CXP 0.8664
389 OEM 0.8661
390 TYE 0.8650
391 4SD 0.8644
392 RSF 0.8642
393 PRZ 0.8637
394 PPT 0.8637
395 B40 0.8627
396 1CO 0.8627
397 1GP 0.8624
398 AFR 0.8620
399 MZT 0.8619
400 MZB 0.8602
401 LYS 0.8600
402 9X6 0.8599
403 F34 0.8596
404 4PN 0.8588
405 PAE 0.8571
406 FSG 0.8558
407 SR1 0.8552
408 AG2 0.8549
409 23B 0.8548
410 Q9Z 0.8536
411 SYM 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N20; Ligand: 3AG; 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: 1n20.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N20; Ligand: 3AG; 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: 1n20.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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