Receptor
PDB id Resolution Class Description Source Keywords
1Y20 1.4 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NR1 LIGAND-BINDING CORE IN COMPLEX 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
1AC A:1001;
Valid;
none;
Ki = 4.8 uM
101.104 C4 H7 N O2 C1CC1...
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: 1AC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1AC 1 1
2 192 0.777778 0.888889
3 AC5 0.7 0.8
4 C5A 0.448276 0.774194
Similar Ligands (3D)
Ligand no: 1; Ligand: 1AC; Similar ligands found: 475
No: Ligand Similarity coefficient
1 DXX 0.9932
2 OXM 0.9885
3 SER 0.9864
4 OXL 0.9833
5 HUI 0.9816
6 OXD 0.9803
7 DSN 0.9792
8 2KT 0.9773
9 PYR 0.9772
10 LAC 0.9766
11 NAK 0.9765
12 TAY 0.9764
13 DGY 0.9762
14 03W 0.9762
15 PPF 0.9757
16 2OP 0.9753
17 HIU 0.9748
18 HGY 0.9740
19 DAL 0.9737
20 DE2 0.9732
21 ALQ 0.9719
22 ALA 0.9716
23 BUO 0.9702
24 NIS 0.9701
25 3PY 0.9670
26 2RA 0.9670
27 VAL 0.9668
28 CYS 0.9664
29 PYM 0.9662
30 SMB 0.9661
31 THR 0.9656
32 HBR 0.9650
33 KG7 0.9647
34 ALO 0.9634
35 MLI 0.9634
36 AKB 0.9630
37 39J 0.9624
38 HBS 0.9624
39 5Y9 0.9584
40 MLA 0.9571
41 C2N 0.9569
42 DCY 0.9565
43 CHT 0.9560
44 3HR 0.9521
45 7EX 0.9511
46 KIV 0.9507
47 HLT 0.9502
48 GOL 0.9501
49 ETF 0.9495
50 3OH 0.9487
51 ABA 0.9469
52 HSL 0.9469
53 8X3 0.9465
54 A3B 0.9462
55 AOA 0.9462
56 TAU 0.9458
57 MB3 0.9456
58 DBB 0.9455
59 DTL 0.9451
60 IPH 0.9443
61 BAE 0.9443
62 23W 0.9440
63 FJO 0.9438
64 2HE 0.9426
65 POA 0.9426
66 CYH 0.9422
67 CXL 0.9422
68 BU4 0.9412
69 PRS 0.9410
70 TF4 0.9401
71 HSE 0.9400
72 LER 0.9400
73 HAI 0.9389
74 4AX 0.9386
75 MRY 0.9386
76 BUQ 0.9378
77 280 0.9378
78 BAL 0.9375
79 TFB 0.9370
80 3HL 0.9361
81 3GR 0.9359
82 GXV 0.9355
83 DMG 0.9355
84 L60 0.9353
85 A2Q 0.9349
86 2IM 0.9345
87 6SP 0.9342
88 MMZ 0.9327
89 40O 0.9325
90 BAQ 0.9322
91 NVA 0.9321
92 IVA 0.9320
93 3ZQ 0.9320
94 3ZS 0.9319
95 FW5 0.9316
96 9PO 0.9315
97 XAP 0.9314
98 MLM 0.9308
99 DAB 0.9308
100 C5J 0.9307
101 HRZ 0.9305
102 VX 0.9299
103 SAR 0.9294
104 1CB 0.9294
105 BUA 0.9287
106 HV2 0.9286
107 HSW 0.9285
108 VAH 0.9282
109 DMI 0.9279
110 PRO 0.9276
111 GBL 0.9273
112 P7I 0.9272
113 LGA 0.9269
114 THE 0.9266
115 GOA 0.9265
116 9TY 0.9263
117 3AP 0.9261
118 HVK 0.9255
119 2AP 0.9255
120 4AP 0.9254
121 KSW 0.9251
122 HCS 0.9247
123 DTI 0.9245
124 ODV 0.9241
125 4DX 0.9240
126 CIZ 0.9237
127 ATQ 0.9233
128 AAE 0.9230
129 FCN 0.9227
130 MBN 0.9226
131 MZ0 0.9220
132 FAH 0.9219
133 IQ0 0.9218
134 DCD 0.9215
135 HYN 0.9215
136 H3M 0.9215
137 BMD 0.9214
138 GLY 0.9213
139 QFH 0.9212
140 MAE 0.9212
141 2HA 0.9210
142 93B 0.9208
143 L89 0.9206
144 WOT 0.9203
145 FLA 0.9198
146 1AN 0.9195
147 76X 0.9194
148 AMT 0.9190
149 NIE 0.9188
150 SIN 0.9188
151 BTL 0.9188
152 FP2 0.9187
153 CAQ 0.9187
154 V1L 0.9185
155 MAK 0.9184
156 PAE 0.9182
157 4JU 0.9181
158 2MH 0.9181
159 2AF 0.9180
160 FMS 0.9180
161 9X7 0.9175
162 TFS 0.9174
163 CEJ 0.9174
164 URA 0.9174
165 285 0.9170
166 HPY 0.9170
167 93Q 0.9168
168 JZ0 0.9166
169 J1Z 0.9164
170 GLV 0.9162
171 8LG 0.9159
172 ETM 0.9156
173 ASP 0.9152
174 69O 0.9151
175 P2D 0.9151
176 92Z 0.9151
177 WTZ 0.9147
178 XIX 0.9146
179 CNH 0.9145
180 2A1 0.9145
181 CP 0.9144
182 OXE 0.9143
183 DUC 0.9142
184 TMZ 0.9142
185 NCM 0.9142
186 3MT 0.9140
187 4XX 0.9136
188 DTU 0.9136
189 ICN 0.9136
190 2AI 0.9135
191 3TR 0.9132
192 PPI 0.9129
193 HOW 0.9123
194 938 0.9123
195 278 0.9123
196 3BB 0.9119
197 J3K 0.9118
198 SSN 0.9114
199 HVB 0.9108
200 TAN 0.9104
201 BEW 0.9097
202 COM 0.9097
203 23B 0.9094
204 F3V 0.9094
205 1MZ 0.9093
206 MR3 0.9093
207 2MZ 0.9092
208 GXE 0.9090
209 TB0 0.9088
210 2CH 0.9087
211 2A3 0.9086
212 HTS 0.9085
213 NVI 0.9083
214 BVG 0.9076
215 DPR 0.9076
216 AKR 0.9074
217 MZY 0.9072
218 2PC 0.9071
219 1XX 0.9069
220 IDH 0.9068
221 ILE 0.9067
222 B20 0.9065
223 VSO 0.9065
224 PRI 0.9063
225 4MZ 0.9062
226 R3W 0.9056
227 HAE 0.9052
228 GG6 0.9049
229 RSF 0.9049
230 R2B 0.9048
231 R1X 0.9048
232 CYT 0.9043
233 8CL 0.9043
234 MPD 0.9043
235 MEU 0.9041
236 SAT 0.9041
237 ECE 0.9041
238 CRS 0.9038
239 284 0.9038
240 SYN 0.9038
241 TMT 0.9034
242 P1R 0.9031
243 APY 0.9030
244 0PY 0.9026
245 ASN 0.9021
246 24T 0.9019
247 XPO 0.9018
248 273 0.9017
249 NHY 0.9014
250 8FH 0.9014
251 CSS 0.9013
252 TTO 0.9013
253 F50 0.9013
254 BUB 0.9012
255 DTT 0.9011
256 BNZ 0.9008
257 FOA 0.9006
258 5MP 0.9004
259 TLA 0.9001
260 2EZ 0.8999
261 IMR 0.8999
262 9SB 0.8997
263 ITN 0.8994
264 LG3 0.8993
265 AGU 0.8992
266 MGX 0.8989
267 PHZ 0.8988
268 MLT 0.8986
269 61G 0.8984
270 5KX 0.8984
271 T2C 0.8983
272 ICC 0.8982
273 PYC 0.8982
274 HY3 0.8978
275 HDA 0.8977
276 PCR 0.8967
277 HVQ 0.8967
278 BVC 0.8967
279 TB6 0.8966
280 NEQ 0.8965
281 HQE 0.8965
282 LG5 0.8963
283 YAN 0.8963
284 D2P 0.8961
285 1AB 0.8960
286 6X8 0.8960
287 EGD 0.8958
288 8GF 0.8958
289 DA1 0.8956
290 JZ6 0.8956
291 BXO 0.8956
292 NMU 0.8954
293 1SP 0.8952
294 26D 0.8952
295 HHN 0.8951
296 HZP 0.8948
297 9A4 0.8947
298 PLQ 0.8942
299 URF 0.8937
300 25T 0.8933
301 S0H 0.8932
302 XYS 0.8930
303 RCO 0.8930
304 3CH 0.8925
305 265 0.8920
306 25R 0.8919
307 EDG 0.8915
308 SMV 0.8915
309 TZC 0.8914
310 FPN 0.8913
311 282 0.8912
312 1DQ 0.8912
313 HGQ 0.8910
314 XYP 0.8904
315 BVF 0.8902
316 UYA 0.8902
317 RP7 0.8902
318 6HQ 0.8899
319 TSZ 0.8897
320 WBU 0.8896
321 PCT 0.8893
322 OXQ 0.8891
323 TDR 0.8889
324 PIH 0.8889
325 LG4 0.8888
326 AMC 0.8886
327 MMQ 0.8880
328 4JN 0.8877
329 PCA 0.8874
330 PAF 0.8874
331 TP5 0.8872
332 3CL 0.8871
333 O7U 0.8869
334 2DR 0.8865
335 4CH 0.8865
336 PXY 0.8864
337 PAV 0.8863
338 FPY 0.8853
339 R8A 0.8851
340 B3R 0.8850
341 HHQ 0.8850
342 4HS 0.8848
343 HEW 0.8846
344 PXO 0.8842
345 MMU 0.8840
346 NBE 0.8839
347 OAA 0.8838
348 ICP 0.8834
349 M3T 0.8833
350 DAS 0.8831
351 CIG 0.8830
352 HGW 0.8829
353 A1U 0.8828
354 1DH 0.8827
355 1MC 0.8827
356 ES3 0.8824
357 BYZ 0.8824
358 MCT 0.8824
359 ITU 0.8820
360 JZ1 0.8816
361 CP2 0.8815
362 LDU 0.8814
363 ARB 0.8813
364 4HO 0.8812
365 ATO 0.8811
366 IHG 0.8807
367 C21 0.8807
368 YHO 0.8805
369 BML 0.8804
370 IOL 0.8802
371 NMG 0.8795
372 5AC 0.8794
373 XYD 0.8792
374 286 0.8792
375 FUB 0.8790
376 2AC 0.8788
377 7VD 0.8787
378 PYJ 0.8778
379 4H2 0.8778
380 MWM 0.8778
381 1DU 0.8773
382 LMR 0.8771
383 4ZE 0.8770
384 AHR 0.8767
385 BRP 0.8760
386 5UC 0.8758
387 PY7 0.8755
388 3MC 0.8753
389 ABN 0.8752
390 TAR 0.8752
391 5MH 0.8751
392 JBN 0.8750
393 CRN 0.8748
394 UGC 0.8748
395 KPL 0.8747
396 MWJ 0.8747
397 RUU 0.8747
398 ARA 0.8743
399 ALF 0.8743
400 IUR 0.8740
401 XLS 0.8739
402 9CL 0.8737
403 GAG 0.8736
404 34A 0.8735
405 SEJ 0.8734
406 BZI 0.8733
407 1MR 0.8733
408 DEN 0.8732
409 GVH 0.8727
410 BXA 0.8726
411 XBZ 0.8726
412 FFP 0.8724
413 PBE 0.8722
414 0R1 0.8721
415 LZ1 0.8720
416 1PT 0.8720
417 PYG 0.8719
418 TH0 0.8719
419 BZF 0.8719
420 51F 0.8718
421 27Y 0.8712
422 2YU 0.8711
423 PYZ 0.8711
424 MZG 0.8710
425 0CT 0.8708
426 IDM 0.8704
427 JZ2 0.8703
428 2XX 0.8702
429 FUM 0.8700
430 BR9 0.8699
431 BDR 0.8699
432 JAB 0.8698
433 98J 0.8698
434 4CL 0.8697
435 B24 0.8694
436 ABE 0.8690
437 4JJ 0.8689
438 4JO 0.8688
439 3FA 0.8687
440 HYP 0.8686
441 UY7 0.8685
442 MBD 0.8684
443 EFS 0.8680
444 IND 0.8676
445 E60 0.8676
446 MPI 0.8675
447 FPI 0.8674
448 1BP 0.8673
449 FLM 0.8670
450 HT4 0.8669
451 DCL 0.8665
452 RIP 0.8665
453 2C9 0.8662
454 JZ9 0.8660
455 0MK 0.8642
456 Z6J 0.8641
457 NK 0.8630
458 JZ3 0.8630
459 COI 0.8625
460 40E 0.8624
461 2MY 0.8611
462 HIO 0.8609
463 TM7 0.8609
464 2CM 0.8603
465 HBX 0.8600
466 PUT 0.8596
467 TCV 0.8590
468 3MH 0.8571
469 IFM 0.8568
470 PGA 0.8557
471 PPV 0.8553
472 SRT 0.8549
473 MRZ 0.8548
474 DUB 0.8540
475 0R0 0.8510
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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