Receptor
PDB id Resolution Class Description Source Keywords
1Y1Z 1.5 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
192 A:293;
 Valid;
 none;
 Ki = 0.831 mM
115.13 C5 H9 N O2 C1CC(...
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: 192; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 192 1 1
2 AC5 0.8 0.833333
3 1AC 0.777778 0.888889
4 C5A 0.466667 0.806452
Similar Ligands (3D)
Ligand no: 1; Ligand: 192; Similar ligands found: 502
No: Ligand Similarity coefficient
1 AKB 0.9786
2 ALO 0.9785
3 DXX 0.9774
4 VAL 0.9764
5 THR 0.9679
6 QFH 0.9635
7 MLI 0.9630
8 SER 0.9617
9 WTZ 0.9605
10 KIV 0.9595
11 PRO 0.9593
12 2RA 0.9590
13 23B 0.9588
14 DSN 0.9570
15 HIU 0.9560
16 MLA 0.9532
17 TFB 0.9522
18 9TY 0.9504
19 2KT 0.9501
20 FLA 0.9499
21 DGY 0.9496
22 03W 0.9496
23 HUI 0.9496
24 DE2 0.9495
25 3HR 0.9490
26 TAY 0.9480
27 THE 0.9470
28 CYS 0.9464
29 273 0.9452
30 2PC 0.9451
31 LMR 0.9442
32 NCM 0.9441
33 KG7 0.9438
34 3HL 0.9433
35 39J 0.9433
36 A3B 0.9425
37 CHT 0.9421
38 IQ0 0.9420
39 MLM 0.9418
40 SMB 0.9408
41 HSE 0.9395
42 DMG 0.9394
43 SSN 0.9394
44 DBB 0.9392
45 UGC 0.9392
46 PPF 0.9390
47 7EX 0.9389
48 DAB 0.9389
49 PRS 0.9384
50 MAE 0.9383
51 ABA 0.9382
52 IVA 0.9380
53 VAH 0.9378
54 NXA 0.9372
55 3PY 0.9369
56 DAS 0.9366
57 CMS 0.9359
58 ASN 0.9352
59 NVA 0.9350
60 DCY 0.9348
61 ASP 0.9333
62 OXM 0.9324
63 FJO 0.9313
64 AAE 0.9311
65 SIN 0.9310
66 MLT 0.9302
67 OXL 0.9298
68 IOM 0.9289
69 OAA 0.9289
70 CRN 0.9287
71 9X7 0.9282
72 YCP 0.9267
73 HY3 0.9264
74 TEO 0.9259
75 HDA 0.9259
76 C2N 0.9259
77 69O 0.9257
78 MRY 0.9253
79 DCD 0.9251
80 ITN 0.9250
81 280 0.9250
82 LAC 0.9246
83 8X3 0.9242
84 LER 0.9242
85 ICN 0.9236
86 TAU 0.9230
87 HCS 0.9226
88 ILE 0.9217
89 GBD 0.9216
90 HYP 0.9215
91 40O 0.9213
92 2OP 0.9209
93 APY 0.9207
94 PCA 0.9205
95 GOL 0.9204
96 9YL 0.9201
97 DTL 0.9199
98 BAE 0.9195
99 3ZQ 0.9193
100 CIZ 0.9190
101 R1X 0.9189
102 R2B 0.9189
103 NAK 0.9188
104 5AC 0.9187
105 ALA 0.9183
106 UYA 0.9180
107 HSL 0.9179
108 DPR 0.9176
109 C5J 0.9169
110 HGY 0.9168
111 GG6 0.9164
112 HZP 0.9162
113 2HE 0.9158
114 POA 0.9158
115 BVG 0.9157
116 IMR 0.9156
117 DAL 0.9154
118 P2D 0.9153
119 CYH 0.9151
120 CXL 0.9151
121 4MV 0.9149
122 MAK 0.9145
123 OXD 0.9144
124 NMG 0.9139
125 HAI 0.9137
126 23W 0.9133
127 PYR 0.9131
128 ABU 0.9128
129 TLA 0.9128
130 L60 0.9126
131 HLT 0.9125
132 OXQ 0.9120
133 ETF 0.9119
134 278 0.9119
135 MZ0 0.9117
136 BAL 0.9117
137 RSF 0.9114
138 FUM 0.9107
139 AOA 0.9107
140 4DX 0.9107
141 HV2 0.9100
142 FW5 0.9098
143 TMH 0.9097
144 2EZ 0.9096
145 4JU 0.9093
146 P7I 0.9090
147 ODV 0.9090
148 ALQ 0.9090
149 PAE 0.9089
150 2IM 0.9089
151 BUO 0.9087
152 PRI 0.9080
153 MPD 0.9079
154 GAG 0.9078
155 XLS 0.9077
156 1AB 0.9076
157 BTL 0.9074
158 A2Q 0.9074
159 AMC 0.9069
160 XUL 0.9063
161 60P 0.9059
162 URA 0.9055
163 HRZ 0.9054
164 IPH 0.9050
165 CEJ 0.9050
166 RUU 0.9050
167 4AP 0.9049
168 EDG 0.9047
169 BUA 0.9046
170 DUC 0.9043
171 HPY 0.9043
172 LDU 0.9039
173 51F 0.9039
174 9PO 0.9038
175 FMS 0.9033
176 HYN 0.9032
177 PAF 0.9032
178 SAT 0.9031
179 CP 0.9031
180 4AX 0.9031
181 SYN 0.9030
182 26D 0.9028
183 HVQ 0.9026
184 BVC 0.9026
185 H3M 0.9023
186 ECE 0.9023
187 GXV 0.9022
188 HSW 0.9019
189 CRS 0.9019
190 3OH 0.9019
191 XAP 0.9019
192 PAV 0.9016
193 3GR 0.9014
194 NIS 0.9014
195 1DQ 0.9010
196 HVK 0.9010
197 LGA 0.9010
198 2AP 0.9009
199 2MH 0.9008
200 PY7 0.9007
201 BDR 0.9005
202 3AP 0.9001
203 LEU 0.8996
204 EHM 0.8996
205 RP7 0.8995
206 SAR 0.8987
207 SNE 0.8986
208 ICC 0.8985
209 PBE 0.8985
210 FCN 0.8984
211 COM 0.8984
212 SRT 0.8982
213 DMV 0.8982
214 MBN 0.8980
215 XIX 0.8979
216 MB3 0.8979
217 TAR 0.8978
218 KPL 0.8977
219 8EZ 0.8975
220 WBU 0.8974
221 RBL 0.8973
222 WOT 0.8972
223 93B 0.8971
224 LRH 0.8971
225 BUQ 0.8970
226 2DR 0.8968
227 284 0.8964
228 NVI 0.8962
229 PYJ 0.8962
230 ETM 0.8962
231 34V 0.8961
232 ICF 0.8961
233 FUB 0.8961
234 URF 0.8961
235 ABN 0.8960
236 RCO 0.8959
237 AHR 0.8958
238 1DU 0.8956
239 LG3 0.8954
240 4XX 0.8952
241 286 0.8951
242 XYS 0.8951
243 BU4 0.8950
244 PLQ 0.8950
245 BUB 0.8949
246 YHO 0.8946
247 2AS 0.8946
248 CYT 0.8942
249 HQE 0.8942
250 TZE 0.8940
251 DTU 0.8938
252 NEQ 0.8938
253 FOA 0.8937
254 CSS 0.8936
255 6SP 0.8931
256 PCR 0.8928
257 2HA 0.8927
258 LG5 0.8927
259 LG4 0.8925
260 TDR 0.8925
261 98J 0.8925
262 1SP 0.8925
263 UY7 0.8924
264 BAQ 0.8921
265 3V4 0.8920
266 DA1 0.8920
267 PZA 0.8919
268 COI 0.8919
269 O7U 0.8919
270 ROR 0.8917
271 HBR 0.8915
272 25R 0.8913
273 FPN 0.8909
274 DTT 0.8909
275 285 0.8906
276 PYM 0.8905
277 3CH 0.8904
278 RIP 0.8904
279 IDH 0.8903
280 8GF 0.8901
281 282 0.8900
282 GXE 0.8900
283 BVF 0.8900
284 JZ1 0.8899
285 1CB 0.8890
286 J1Z 0.8889
287 8CL 0.8888
288 TMZ 0.8887
289 GBL 0.8883
290 FPI 0.8880
291 L89 0.8877
292 FP2 0.8876
293 1AN 0.8875
294 93Q 0.8874
295 3ZS 0.8874
296 CAQ 0.8872
297 ATQ 0.8870
298 OEM 0.8869
299 ICP 0.8869
300 25T 0.8867
301 2XX 0.8865
302 76X 0.8864
303 TB6 0.8863
304 PXY 0.8862
305 IHG 0.8862
306 6PC 0.8860
307 HBX 0.8860
308 9CL 0.8859
309 24T 0.8857
310 MMZ 0.8855
311 HBS 0.8855
312 FAC 0.8851
313 TMT 0.8851
314 2AF 0.8850
315 DMI 0.8849
316 DTI 0.8849
317 MRZ 0.8848
318 NK 0.8847
319 RIB 0.8846
320 FPY 0.8846
321 1MR 0.8846
322 S0H 0.8843
323 8LG 0.8841
324 4HO 0.8841
325 0MK 0.8841
326 MEU 0.8840
327 ABE 0.8839
328 40E 0.8839
329 CNH 0.8839
330 1MC 0.8837
331 92Z 0.8833
332 BML 0.8832
333 1XX 0.8832
334 4CH 0.8832
335 TFS 0.8829
336 MET 0.8828
337 MWM 0.8827
338 PYF 0.8827
339 BE2 0.8826
340 3U4 0.8825
341 VSO 0.8822
342 GLU 0.8821
343 PYC 0.8820
344 Z6J 0.8820
345 3SK 0.8820
346 PEP 0.8819
347 HSM 0.8816
348 PGA 0.8814
349 V1L 0.8813
350 938 0.8808
351 2CH 0.8805
352 TZC 0.8804
353 32O 0.8802
354 MMU 0.8800
355 MCT 0.8799
356 HTS 0.8799
357 4ZE 0.8798
358 XYD 0.8796
359 I2M 0.8795
360 OHG 0.8795
361 4JN 0.8792
362 DCL 0.8790
363 5UC 0.8790
364 JZ3 0.8790
365 HHN 0.8789
366 HGQ 0.8788
367 AMT 0.8787
368 IP0 0.8786
369 CAM 0.8782
370 4HS 0.8781
371 IPU 0.8781
372 CIG 0.8778
373 PTO 0.8777
374 4MZ 0.8777
375 JBN 0.8777
376 7VD 0.8776
377 BEW 0.8776
378 3DY 0.8775
379 SVJ 0.8772
380 OXE 0.8772
381 TH0 0.8768
382 TF4 0.8767
383 2MP 0.8764
384 3TR 0.8763
385 5MH 0.8761
386 4H2 0.8760
387 SS2 0.8760
388 1MZ 0.8760
389 5Y9 0.8759
390 6HQ 0.8757
391 1DH 0.8755
392 2YU 0.8752
393 TM7 0.8751
394 FPK 0.8751
395 A1U 0.8750
396 HOW 0.8750
397 BEN 0.8750
398 TAN 0.8748
399 ARB 0.8748
400 4PW 0.8748
401 XPO 0.8747
402 JKE 0.8746
403 FSG 0.8743
404 HIO 0.8741
405 JZ9 0.8740
406 2AI 0.8740
407 TB0 0.8739
408 TP5 0.8739
409 BP9 0.8739
410 TNE 0.8738
411 XBZ 0.8738
412 M3T 0.8738
413 3MT 0.8737
414 IUR 0.8737
415 VNJ 0.8735
416 HEW 0.8735
417 MR3 0.8727
418 4JO 0.8721
419 2MZ 0.8720
420 0R0 0.8720
421 GVH 0.8717
422 DFU 0.8713
423 HT4 0.8712
424 CNL 0.8711
425 43M 0.8709
426 D2P 0.8709
427 4CL 0.8708
428 4JP 0.8707
429 B3R 0.8705
430 JZ2 0.8703
431 MZW 0.8703
432 0R1 0.8702
433 MZG 0.8697
434 LZ1 0.8696
435 ARA 0.8695
436 4JJ 0.8695
437 KMT 0.8695
438 JYD 0.8694
439 PIH 0.8690
440 IOL 0.8686
441 2AC 0.8683
442 47J 0.8680
443 HGW 0.8679
444 HBA 0.8679
445 265 0.8676
446 BZI 0.8674
447 FUF 0.8671
448 IND 0.8670
449 URQ 0.8669
450 8FH 0.8667
451 XYP 0.8666
452 SMV 0.8666
453 FUL 0.8662
454 0CT 0.8660
455 MPI 0.8660
456 BZF 0.8660
457 ITU 0.8657
458 9X6 0.8656
459 NTN 0.8654
460 27Y 0.8653
461 JZ6 0.8653
462 BR9 0.8652
463 34A 0.8651
464 DPF 0.8651
465 R8A 0.8649
466 C21 0.8647
467 AZF 0.8646
468 HHQ 0.8645
469 KSW 0.8643
470 MMQ 0.8640
471 6X8 0.8640
472 OXZ 0.8639
473 5KX 0.8632
474 M6W 0.8631
475 BAM 0.8630
476 NCA 0.8630
477 C2A 0.8629
478 DEN 0.8627
479 3SY 0.8625
480 JZ0 0.8623
481 IFM 0.8620
482 TZZ 0.8615
483 IDM 0.8610
484 5JC 0.8608
485 MWJ 0.8605
486 NIO 0.8600
487 SEJ 0.8593
488 3MC 0.8591
489 6JN 0.8585
490 1PT 0.8582
491 DZZ 0.8581
492 4XR 0.8579
493 PPV 0.8576
494 RAM 0.8575
495 VGL 0.8573
496 BYZ 0.8569
497 URP 0.8565
498 RSO 0.8561
499 BEZ 0.8555
500 2PN 0.8550
501 PUT 0.8550
502 PYG 0.8537
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
APoc FAQ
Feedback