Receptor
PDB id Resolution Class Description Source Keywords
1Y1M 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX CYCLOLEUCINE RATTUS NORVEGICUS PROTEIN-LIGAND COMPLEX; LIGAND-BINDING COMPLEX LIGAND BINDIPROTEIN
Ref.: MECHANISM OF PARTIAL AGONIST ACTION AT THE NR1 SUBU NMDA RECEPTORS. NEURON V. 47 71 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AC5 A:1001;
B:1002;
Valid;
Valid;
none;
none;
Ki = 15.3 mM
129.157 C6 H11 N O2 C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PBQ 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX DICHLOROKYNURENIC ACID (DCKA) AT 1.90 ANGSTROMS RESOLUTION RATTUS NORVEGICUS LIGAND BINDING RECEPTOR RAT NR1 LIGAND BINDING PROTEIN
Ref.: MECHANISMS OF ACTIVATION, INHIBITION AND SPECIFICIT CRYSTAL STRUCTURES OF THE NMDA RECEPTOR NR1 LIGAND-CORE EMBO J. V. 22 2873 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1Y20 Ki = 4.8 uM 1AC C4 H7 N O2 C1CC1(C(=O....
2 1PB7 - GLY C2 H5 N O2 C(C(=O)O)N
3 1Y1Z Ki = 0.831 mM 192 C5 H9 N O2 C1CC(C1)(C....
4 1PB8 Ki = 7.02 uM DSN C3 H7 N O3 C([C@H](C(....
5 1Y1M Ki = 15.3 mM AC5 C6 H11 N O2 C1CCC(C1)(....
6 1PBQ Ki = 0.54 uM DK1 C10 H5 Cl2 N O3 c1c(cc(c2c....
7 1PB9 Ki = 241 uM 4AX C3 H6 N2 O2 C1[C@H](C(....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1Y20 Ki = 4.8 uM 1AC C4 H7 N O2 C1CC1(C(=O....
2 1PB7 - GLY C2 H5 N O2 C(C(=O)O)N
3 1Y1Z Ki = 0.831 mM 192 C5 H9 N O2 C1CC(C1)(C....
4 1PB8 Ki = 7.02 uM DSN C3 H7 N O3 C([C@H](C(....
5 1Y1M Ki = 15.3 mM AC5 C6 H11 N O2 C1CCC(C1)(....
6 1PBQ Ki = 0.54 uM DK1 C10 H5 Cl2 N O3 c1c(cc(c2c....
7 1PB9 Ki = 241 uM 4AX C3 H6 N2 O2 C1[C@H](C(....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 3OEM - OEM C5 H9 N O4 CN[C@H](CC....
2 3OEN - GLU C5 H9 N O4 C(CC(=O)O)....
3 3OEK - ASP C4 H7 N O4 C([C@@H](C....
4 4JWY - 1N4 C8 H13 N3 O3 CCCc1cnn(c....
5 3OEL - DGL C5 H9 N O4 C(CC(=O)O)....
6 4JWX - 1N4 C8 H13 N3 O3 CCCc1cnn(c....
7 2A5S - GLU C5 H9 N O4 C(CC(=O)O)....
8 2RC9 - 1AC C4 H7 N O2 C1CC1(C(=O....
9 2RC8 - DSN C3 H7 N O3 C([C@H](C(....
10 2RC7 - GLY C2 H5 N O2 C(C(=O)O)N
11 2RCB - DSN C3 H7 N O3 C([C@H](C(....
12 2RCA Kd = 16.4 nM GLY C2 H5 N O2 C(C(=O)O)N
13 1Y20 Ki = 4.8 uM 1AC C4 H7 N O2 C1CC1(C(=O....
14 1PB7 - GLY C2 H5 N O2 C(C(=O)O)N
15 1Y1Z Ki = 0.831 mM 192 C5 H9 N O2 C1CC(C1)(C....
16 1PB8 Ki = 7.02 uM DSN C3 H7 N O3 C([C@H](C(....
17 1Y1M Ki = 15.3 mM AC5 C6 H11 N O2 C1CCC(C1)(....
18 1PBQ Ki = 0.54 uM DK1 C10 H5 Cl2 N O3 c1c(cc(c2c....
19 1PB9 Ki = 241 uM 4AX C3 H6 N2 O2 C1[C@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AC5; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AC5 1 1
2 192 0.8 0.833333
3 1AC 0.7 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: AC5; Similar ligands found: 428
No: Ligand Similarity coefficient
1 DXX 0.9687
2 TFB 0.9647
3 PRO 0.9646
4 VAL 0.9609
5 23B 0.9599
6 2PC 0.9589
7 LMR 0.9584
8 CMS 0.9584
9 QFH 0.9578
10 WTZ 0.9575
11 IQ0 0.9575
12 UGC 0.9570
13 THR 0.9557
14 273 0.9555
15 AKB 0.9545
16 CRN 0.9543
17 IOM 0.9543
18 PCA 0.9520
19 MLT 0.9503
20 ASN 0.9493
21 ALO 0.9465
22 KIV 0.9458
23 ITN 0.9452
24 HZP 0.9452
25 OAA 0.9449
26 ASP 0.9432
27 FOA 0.9419
28 DPR 0.9416
29 MLI 0.9391
30 YCP 0.9365
31 MLA 0.9359
32 FLA 0.9351
33 VAH 0.9350
34 HYP 0.9349
35 TAR 0.9345
36 MRZ 0.9343
37 SRT 0.9343
38 DAS 0.9341
39 69O 0.9336
40 HDA 0.9335
41 UY7 0.9334
42 TMH 0.9330
43 TLA 0.9324
44 PRS 0.9322
45 NXA 0.9321
46 THE 0.9319
47 JBN 0.9314
48 9TY 0.9296
49 SIN 0.9293
50 TP5 0.9283
51 AHB 0.9279
52 2AS 0.9270
53 1DQ 0.9267
54 T2C 0.9265
55 FUM 0.9257
56 PBE 0.9251
57 JZ5 0.9248
58 1DU 0.9246
59 BAM 0.9246
60 NMG 0.9245
61 MAE 0.9243
62 ILE 0.9237
63 BEZ 0.9237
64 VGL 0.9235
65 BEN 0.9231
66 ROR 0.9226
67 8EZ 0.9225
68 9X7 0.9225
69 SNE 0.9220
70 NIO 0.9216
71 5AC 0.9213
72 DSN 0.9211
73 SMB 0.9210
74 NTN 0.9208
75 SER 0.9203
76 6PC 0.9203
77 GAG 0.9195
78 TEO 0.9195
79 3V4 0.9194
80 NCA 0.9193
81 34V 0.9193
82 GBD 0.9188
83 KG7 0.9186
84 RUU 0.9185
85 KPL 0.9184
86 HSE 0.9176
87 JZ7 0.9172
88 2RA 0.9168
89 SS1 0.9168
90 LEU 0.9167
91 GG6 0.9160
92 CP 0.9159
93 51F 0.9155
94 2RH 0.9155
95 PAE 0.9154
96 60P 0.9152
97 OXQ 0.9152
98 JYD 0.9152
99 HY3 0.9146
100 9YL 0.9143
101 TZC 0.9142
102 HCS 0.9141
103 282 0.9137
104 40E 0.9136
105 C21 0.9134
106 XBT 0.9133
107 4CS 0.9131
108 MZ0 0.9130
109 03W 0.9128
110 CNL 0.9127
111 RIP 0.9117
112 5FX 0.9116
113 PYC 0.9113
114 IVA 0.9111
115 XUL 0.9111
116 RBL 0.9106
117 DTL 0.9106
118 DMG 0.9105
119 APY 0.9104
120 PRI 0.9103
121 39J 0.9102
122 QSC 0.9101
123 PZA 0.9100
124 MLM 0.9100
125 PBC 0.9100
126 CYS 0.9100
127 C5J 0.9099
128 HIU 0.9098
129 DGY 0.9098
130 AMC 0.9097
131 CHT 0.9096
132 HYA 0.9095
133 NVI 0.9094
134 PZI 0.9093
135 MAK 0.9092
136 DAB 0.9091
137 ISZ 0.9089
138 COI 0.9089
139 SPA 0.9084
140 3PY 0.9084
141 PAV 0.9080
142 OEM 0.9080
143 MUC 0.9080
144 2KT 0.9078
145 SMV 0.9076
146 3SY 0.9075
147 IMR 0.9073
148 NCM 0.9073
149 FUB 0.9072
150 MRY 0.9069
151 M6W 0.9067
152 IHG 0.9067
153 3HR 0.9063
154 DE2 0.9063
155 XLS 0.9061
156 SKG 0.9060
157 LER 0.9059
158 RSF 0.9056
159 4MV 0.9055
160 TZE 0.9055
161 RB0 0.9047
162 RB5 0.9047
163 XYL 0.9047
164 HUI 0.9046
165 SS2 0.9044
166 EHM 0.9044
167 SYN 0.9042
168 NVA 0.9041
169 A3B 0.9040
170 4SV 0.9040
171 R2B 0.9035
172 R1X 0.9035
173 TZL 0.9034
174 ZBT 0.9034
175 3U4 0.9034
176 HBX 0.9032
177 FPI 0.9031
178 PAF 0.9030
179 HSM 0.9029
180 23W 0.9025
181 DMV 0.9025
182 SAL 0.9025
183 QY9 0.9019
184 AAE 0.9019
185 GLL 0.9018
186 ABN 0.9014
187 LDU 0.9012
188 QDK 0.9010
189 Z6J 0.9009
190 DBB 0.9009
191 BE2 0.9002
192 C2N 0.9002
193 PEP 0.9002
194 PGA 0.8997
195 PEL 0.8996
196 3SK 0.8994
197 TAY 0.8991
198 OXZ 0.8986
199 1WD 0.8984
200 HY1 0.8984
201 FCN 0.8984
202 4DX 0.8983
203 40O 0.8979
204 NMJ 0.8977
205 KMT 0.8976
206 AC0 0.8976
207 FAC 0.8976
208 ES6 0.8975
209 EDG 0.8975
210 HX2 0.8974
211 BDR 0.8972
212 JZ9 0.8972
213 XYS 0.8971
214 3HL 0.8970
215 FSG 0.8969
216 ICF 0.8969
217 H95 0.8969
218 1AB 0.8966
219 CSS 0.8965
220 PMB 0.8965
221 I2M 0.8964
222 7WG 0.8962
223 3SL 0.8955
224 0MK 0.8954
225 278 0.8953
226 BVG 0.8952
227 IDM 0.8951
228 P2D 0.8950
229 271 0.8949
230 1SP 0.8944
231 AHR 0.8943
232 1DV 0.8942
233 98J 0.8941
234 SSN 0.8939
235 SC2 0.8938
236 JAB 0.8938
237 VNJ 0.8938
238 HIO 0.8937
239 K6H 0.8936
240 IP0 0.8935
241 RNS 0.8935
242 HVQ 0.8935
243 FPY 0.8934
244 HV2 0.8934
245 IT2 0.8931
246 GUA 0.8928
247 GLU 0.8928
248 UYA 0.8926
249 RSO 0.8923
250 MPD 0.8921
251 DCY 0.8921
252 YHO 0.8919
253 7N0 0.8918
254 CAM 0.8917
255 2CO 0.8914
256 ICN 0.8911
257 2TQ 0.8911
258 CIZ 0.8910
259 KYD 0.8910
260 ARB 0.8909
261 280 0.8908
262 FPK 0.8908
263 JKE 0.8905
264 DCL 0.8904
265 O7U 0.8904
266 SAT 0.8904
267 PAC 0.8903
268 ABA 0.8901
269 7WV 0.8900
270 1MR 0.8898
271 54D 0.8893
272 DPF 0.8893
273 SVJ 0.8891
274 BNS 0.8890
275 HPY 0.8889
276 AKG 0.8879
277 NBE 0.8879
278 ODV 0.8878
279 FW5 0.8877
280 PYJ 0.8876
281 9RW 0.8868
282 IPU 0.8864
283 PPR 0.8864
284 PPF 0.8863
285 4RW 0.8862
286 PTO 0.8862
287 TNE 0.8860
288 PPV 0.8859
289 6M4 0.8856
290 TB6 0.8855
291 ABE 0.8855
292 RIB 0.8855
293 3OC 0.8855
294 MET 0.8854
295 DFU 0.8854
296 LRH 0.8850
297 SMN 0.8850
298 URA 0.8847
299 M58 0.8843
300 PEQ 0.8843
301 FEH 0.8840
302 SPV 0.8839
303 PEA 0.8839
304 PY7 0.8834
305 2EZ 0.8825
306 CEE 0.8813
307 0V5 0.8813
308 BAE 0.8811
309 DCD 0.8811
310 ASC 0.8810
311 SYG 0.8809
312 7A8 0.8809
313 WBU 0.8809
314 FJO 0.8808
315 8X3 0.8807
316 URF 0.8806
317 IZC 0.8804
318 DEN 0.8801
319 URP 0.8801
320 OK7 0.8800
321 2XX 0.8799
322 JZ1 0.8797
323 LNO 0.8791
324 AOA 0.8789
325 2FT 0.8787
326 OAF 0.8783
327 BAL 0.8783
328 BVC 0.8781
329 S0H 0.8781
330 32O 0.8780
331 LZ1 0.8779
332 2DR 0.8775
333 PAH 0.8775
334 2HE 0.8772
335 POA 0.8771
336 RNT 0.8770
337 FB2 0.8767
338 CFI 0.8766
339 MNN 0.8757
340 4PW 0.8755
341 1DJ 0.8752
342 9CL 0.8748
343 1P3 0.8748
344 8EW 0.8747
345 KDF 0.8745
346 26D 0.8745
347 4JU 0.8743
348 OHG 0.8742
349 6JN 0.8737
350 9X6 0.8736
351 PCT 0.8735
352 BHO 0.8733
353 ICC 0.8733
354 TAU 0.8732
355 DUC 0.8730
356 5HY 0.8727
357 GOL 0.8721
358 3DY 0.8721
359 GLN 0.8715
360 AGK 0.8715
361 BTL 0.8713
362 ARA 0.8711
363 RHU 0.8710
364 RMN 0.8707
365 XAP 0.8702
366 2PG 0.8700
367 GRO 0.8697
368 2MH 0.8692
369 SEJ 0.8691
370 B24 0.8690
371 IFL 0.8690
372 HHA 0.8690
373 DTT 0.8688
374 GIF 0.8687
375 RAM 0.8685
376 7VD 0.8680
377 FA1 0.8678
378 13P 0.8677
379 HIS 0.8676
380 FQI 0.8673
381 P7I 0.8670
382 2AL 0.8668
383 PYF 0.8665
384 YTB 0.8663
385 2PN 0.8661
386 CRS 0.8660
387 NK2 0.8655
388 1LN 0.8654
389 AZF 0.8653
390 H3M 0.8650
391 NIZ 0.8647
392 NEQ 0.8641
393 IFM 0.8640
394 ECE 0.8637
395 GXV 0.8633
396 BP9 0.8629
397 IT9 0.8629
398 DGJ 0.8626
399 XM0 0.8621
400 MXN 0.8608
401 NK 0.8607
402 I1E 0.8603
403 DTU 0.8600
404 SKJ 0.8597
405 T9G 0.8597
406 FBV 0.8597
407 DMJ 0.8595
408 IDH 0.8595
409 TDR 0.8594
410 WOT 0.8590
411 285 0.8589
412 FB1 0.8580
413 BUA 0.8580
414 4XR 0.8577
415 MCT 0.8567
416 4HO 0.8562
417 IPM 0.8561
418 284 0.8559
419 TH0 0.8558
420 FBA 0.8557
421 HQE 0.8554
422 3GR 0.8552
423 TCM 0.8551
424 1MC 0.8551
425 DYT 0.8551
426 911 0.8533
427 MSE 0.8526
428 DA1 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PBQ; Ligand: DK1; 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: 1pbq.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PBQ; Ligand: DK1; 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: 1pbq.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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