Receptor
PDB id Resolution Class Description Source Keywords
1pb9 1.6 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX CYCLOSERINE AT 1.60 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4AX A:901;
Valid;
none;
Ki = 241 uM
102.092 C3 H6 N2 O2 C1[C@...
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: 4AX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4AX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4AX; Similar ligands found: 450
No: Ligand Similarity coefficient
1 KSW 1.0000
2 MB3 1.0000
3 MMZ 0.9988
4 DMI 0.9870
5 HSL 0.9852
6 DTI 0.9830
7 CAQ 0.9772
8 280 0.9755
9 IPH 0.9718
10 OXL 0.9704
11 7EX 0.9675
12 PYR 0.9663
13 3ZQ 0.9661
14 76X 0.9660
15 GBL 0.9659
16 OXM 0.9654
17 8LG 0.9650
18 FP2 0.9650
19 93Q 0.9640
20 938 0.9630
21 92Z 0.9630
22 L89 0.9630
23 BEW 0.9628
24 LAC 0.9621
25 1AN 0.9620
26 40O 0.9619
27 OXD 0.9608
28 BAQ 0.9597
29 LGA 0.9590
30 2CH 0.9580
31 HVK 0.9570
32 2KT 0.9569
33 JZ0 0.9560
34 2AF 0.9560
35 HTS 0.9560
36 2OP 0.9559
37 3AP 0.9550
38 ALA 0.9549
39 URA 0.9540
40 MBN 0.9540
41 HRZ 0.9540
42 AMT 0.9540
43 2AP 0.9540
44 9PO 0.9530
45 DAL 0.9528
46 GOL 0.9526
47 285 0.9522
48 4AP 0.9520
49 HOW 0.9519
50 HIU 0.9515
51 DGY 0.9514
52 1CB 0.9512
53 3TR 0.9511
54 OXE 0.9510
55 CXL 0.9509
56 4XX 0.9500
57 26D 0.9493
58 HGY 0.9486
59 4MZ 0.9483
60 93B 0.9483
61 278 0.9483
62 6X8 0.9480
63 MR3 0.9479
64 HPY 0.9472
65 L60 0.9472
66 1MZ 0.9471
67 2IM 0.9471
68 2MZ 0.9463
69 5MP 0.9462
70 CEJ 0.9461
71 2AI 0.9457
72 DSN 0.9456
73 HYN 0.9450
74 YAN 0.9450
75 SER 0.9449
76 4DX 0.9444
77 PHZ 0.9440
78 BNZ 0.9440
79 0PY 0.9440
80 HHN 0.9440
81 ALQ 0.9435
82 A2Q 0.9432
83 8CL 0.9430
84 V1L 0.9430
85 2RA 0.9426
86 6SP 0.9426
87 CRS 0.9423
88 NIS 0.9421
89 P1R 0.9420
90 MZY 0.9413
91 GXE 0.9410
92 DXX 0.9408
93 TF4 0.9407
94 H3M 0.9406
95 CYH 0.9404
96 TTO 0.9400
97 5KX 0.9388
98 1AC 0.9386
99 3MT 0.9383
100 3ZS 0.9383
101 PIH 0.9380
102 ATQ 0.9380
103 DBB 0.9380
104 B20 0.9380
105 HGQ 0.9377
106 NAK 0.9371
107 HUI 0.9360
108 CYT 0.9360
109 A3B 0.9359
110 DUC 0.9358
111 TMT 0.9330
112 HAI 0.9330
113 LG3 0.9330
114 HGW 0.9330
115 WOT 0.9326
116 JZ6 0.9321
117 8GF 0.9320
118 ES3 0.9318
119 PYZ 0.9312
120 TMZ 0.9310
121 RCO 0.9310
122 DE2 0.9309
123 KG7 0.9308
124 HBR 0.9305
125 IDH 0.9298
126 03W 0.9296
127 LG5 0.9290
128 BYZ 0.9290
129 JZ3 0.9282
130 284 0.9280
131 3GR 0.9279
132 SMB 0.9277
133 XIX 0.9273
134 PRI 0.9271
135 5Y9 0.9270
136 BUO 0.9268
137 BVF 0.9260
138 GXV 0.9258
139 6UA 0.9254
140 ETF 0.9253
141 24T 0.9248
142 NCM 0.9245
143 HBS 0.9241
144 URF 0.9234
145 3PY 0.9229
146 1XX 0.9227
147 3CH 0.9220
148 WBU 0.9215
149 CIG 0.9210
150 PYM 0.9210
151 GOA 0.9208
152 NEQ 0.9207
153 MZ0 0.9206
154 PYG 0.9205
155 CYS 0.9203
156 YHO 0.9200
157 SYN 0.9192
158 DCY 0.9182
159 B3R 0.9180
160 R8A 0.9177
161 BVG 0.9172
162 RP7 0.9168
163 NVI 0.9167
164 39J 0.9158
165 XYS 0.9153
166 25T 0.9150
167 THR 0.9146
168 ABA 0.9142
169 M3T 0.9140
170 HEW 0.9140
171 286 0.9136
172 RSF 0.9136
173 TAY 0.9133
174 MRY 0.9130
175 FAH 0.9125
176 HHQ 0.9120
177 4H2 0.9120
178 C2N 0.9118
179 ECE 0.9118
180 2EZ 0.9114
181 HLT 0.9111
182 3MC 0.9110
183 CNH 0.9097
184 JZ1 0.9091
185 TDR 0.9090
186 0R0 0.9088
187 LER 0.9086
188 ABN 0.9085
189 PYJ 0.9083
190 FLM 0.9080
191 MBD 0.9080
192 3FA 0.9080
193 4CH 0.9077
194 FFP 0.9070
195 NK 0.9066
196 ICC 0.9060
197 MLI 0.9056
198 9CL 0.9055
199 DMG 0.9052
200 2HA 0.9052
201 WDL 0.9050
202 3OH 0.9049
203 FW5 0.9046
204 XYP 0.9042
205 6MH 0.9040
206 2C9 0.9040
207 HAE 0.9036
208 R2B 0.9035
209 R1X 0.9035
210 BVC 0.9033
211 IMR 0.9032
212 192 0.9031
213 GLY 0.9031
214 27Y 0.9030
215 PCR 0.9030
216 GMN 0.9030
217 VAL 0.9030
218 1AB 0.9025
219 MLA 0.9024
220 2MY 0.9020
221 282 0.9020
222 APY 0.9020
223 4JU 0.9013
224 2MH 0.9013
225 NIE 0.9013
226 BR9 0.9010
227 XYD 0.9010
228 2CM 0.9010
229 ICP 0.9010
230 LDU 0.9003
231 3CE 0.9001
232 HBX 0.9001
233 HQE 0.9000
234 23W 0.8997
235 HUH 0.8997
236 2DR 0.8993
237 A1U 0.8990
238 3MH 0.8990
239 5UC 0.8990
240 DUB 0.8990
241 TAN 0.8983
242 25R 0.8980
243 GLV 0.8980
244 TRI 0.8977
245 IMD 0.8974
246 FPN 0.8970
247 4JN 0.8970
248 1DH 0.8970
249 PLQ 0.8970
250 AX2 0.8970
251 PPI 0.8968
252 CHT 0.8966
253 FPY 0.8964
254 1PT 0.8962
255 HSE 0.8961
256 HY3 0.8960
257 3AY 0.8960
258 DA1 0.8960
259 HSW 0.8959
260 MLT 0.8957
261 PZO 0.8954
262 DAB 0.8952
263 FPI 0.8951
264 1MR 0.8950
265 4HO 0.8950
266 PYD 0.8948
267 E60 0.8947
268 9TY 0.8943
269 MEU 0.8941
270 LG4 0.8940
271 TM7 0.8940
272 PXY 0.8940
273 4HS 0.8940
274 TB0 0.8936
275 EDG 0.8933
276 IOL 0.8930
277 4CL 0.8930
278 BML 0.8930
279 13X 0.8930
280 DCD 0.8926
281 5AC 0.8924
282 KIV 0.8923
283 47J 0.8923
284 B24 0.8921
285 JZ2 0.8920
286 MCT 0.8920
287 HVQ 0.8917
288 AKB 0.8917
289 1MC 0.8910
290 4ZE 0.8910
291 4JJ 0.8910
292 XBZ 0.8910
293 MWM 0.8910
294 PY7 0.8900
295 4JO 0.8900
296 MWJ 0.8900
297 2ZX 0.8900
298 NBE 0.8896
299 F3V 0.8894
300 ALO 0.8892
301 34A 0.8890
302 MZG 0.8888
303 C5J 0.8884
304 AOA 0.8884
305 ALF 0.8883
306 J1Z 0.8882
307 QOS 0.8881
308 Y8I 0.8880
309 5MH 0.8880
310 94N 0.8880
311 5ZE 0.8880
312 AKR 0.8880
313 PPF 0.8880
314 2YU 0.8879
315 0TR 0.8874
316 GVH 0.8870
317 2AC 0.8870
318 TH0 0.8870
319 HT4 0.8867
320 6HQ 0.8866
321 TFB 0.8865
322 ASP 0.8865
323 61G 0.8862
324 5JC 0.8862
325 F50 0.8862
326 NHY 0.8860
327 BZI 0.8860
328 BAL 0.8854
329 0CT 0.8853
330 IDM 0.8847
331 ETM 0.8841
332 R3W 0.8840
333 0R1 0.8840
334 2A1 0.8840
335 5AN 0.8837
336 AGU 0.8835
337 BR8 0.8830
338 MPI 0.8830
339 PYF 0.8829
340 MGX 0.8824
341 BUQ 0.8823
342 ICN 0.8821
343 IUR 0.8820
344 BZF 0.8820
345 43M 0.8820
346 2MP 0.8820
347 AMC 0.8819
348 YTB 0.8815
349 PAV 0.8814
350 2A3 0.8812
351 LZ1 0.8810
352 IND 0.8810
353 VSO 0.8810
354 RIB 0.8805
355 HCS 0.8802
356 PRO 0.8801
357 NMU 0.8800
358 275 0.8798
359 JZ9 0.8797
360 FJO 0.8797
361 ADE 0.8794
362 SEJ 0.8794
363 OXQ 0.8790
364 7CZ 0.8790
365 AHR 0.8787
366 51F 0.8785
367 MAK 0.8779
368 0MK 0.8774
369 O7U 0.8773
370 7HP 0.8768
371 FUB 0.8767
372 IQ0 0.8763
373 4JP 0.8763
374 MMU 0.8760
375 HV2 0.8758
376 BAE 0.8756
377 23B 0.8750
378 GAG 0.8746
379 OHG 0.8742
380 RIP 0.8741
381 9X7 0.8741
382 DEN 0.8740
383 HPA 0.8739
384 ERH 0.8735
385 LXC 0.8729
386 ARB 0.8727
387 64K 0.8724
388 ABE 0.8724
389 SAR 0.8723
390 2PC 0.8720
391 TLD 0.8719
392 PRS 0.8716
393 BDR 0.8714
394 HVB 0.8709
395 GBD 0.8706
396 OXZ 0.8705
397 TSZ 0.8704
398 TZZ 0.8703
399 TM4 0.8697
400 H76 0.8696
401 ARA 0.8695
402 3XX 0.8693
403 8X3 0.8682
404 BUA 0.8681
405 JIF 0.8680
406 69O 0.8678
407 3Z7 0.8675
408 TCZ 0.8656
409 FPK 0.8654
410 FUC 0.8654
411 KYD 0.8653
412 DPR 0.8651
413 9HX 0.8650
414 8FH 0.8647
415 BTL 0.8646
416 9DA 0.8640
417 2HE 0.8639
418 M2H 0.8631
419 FUL 0.8628
420 BTE 0.8627
421 260 0.8620
422 3SY 0.8619
423 PM6 0.8610
424 BXA 0.8610
425 J3K 0.8607
426 CIZ 0.8604
427 F81 0.8600
428 FOA 0.8599
429 IP0 0.8599
430 CRN 0.8594
431 AAE 0.8593
432 PYC 0.8591
433 RUU 0.8589
434 FUF 0.8584
435 ES4 0.8580
436 1DU 0.8578
437 FLA 0.8576
438 7WA 0.8570
439 DFU 0.8564
440 10L 0.8560
441 IFM 0.8554
442 ATO 0.8550
443 BP1 0.8550
444 C2A 0.8545
445 PBE 0.8540
446 7MH 0.8530
447 60P 0.8530
448 JBN 0.8528
449 CP2 0.8525
450 OAA 0.8521
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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