Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DK1 A:1001;
B:1002;
 Valid;
Valid;
 none;
none;
 Ki = 0.54 uM
258.058 C10 H5 Cl2 N O3 c1c(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: DK1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DK1 1 1
2 2JK 0.446429 0.823529
Similar Ligands (3D)
Ligand no: 1; Ligand: DK1; Similar ligands found: 465
No: Ligand Similarity coefficient
1 CKA 0.9751
2 JP2 0.9670
3 30G 0.9411
4 4KL 0.9371
5 NDG 0.9371
6 KYA 0.9363
7 AY4 0.9335
8 5WT 0.9332
9 V1T 0.9330
10 3J8 0.9330
11 7I2 0.9322
12 1X8 0.9318
13 GNM 0.9318
14 DNA 0.9315
15 IQ5 0.9282
16 GNV 0.9278
17 15N 0.9273
18 THA 0.9268
19 JTA 0.9260
20 6ZW 0.9252
21 NAG 0.9247
22 DNC 0.9246
23 FLV 0.9244
24 0XT 0.9243
25 F2W 0.9235
26 5TY 0.9201
27 AA 0.9201
28 226 0.9200
29 BIK 0.9194
30 B56 0.9190
31 K68 0.9187
32 H5B 0.9185
33 X11 0.9176
34 0FK 0.9172
35 HA5 0.9167
36 8HC 0.9161
37 0JD 0.9152
38 E1T 0.9151
39 DRG 0.9147
40 M6Z 0.9143
41 WUB 0.9141
42 LDR 0.9140
43 MUX 0.9134
44 9FE 0.9132
45 DNF 0.9128
46 9AP 0.9126
47 ANF 0.9124
48 692 0.9124
49 0F9 0.9120
50 B21 0.9118
51 774 0.9115
52 TXW 0.9115
53 6QF 0.9112
54 SRO 0.9106
55 537 0.9101
56 2GQ 0.9100
57 HBO 0.9097
58 8WZ 0.9095
59 JG8 0.9095
60 FCD 0.9094
61 ANC 0.9090
62 344 0.9089
63 AMR 0.9081
64 BPU 0.9080
65 54X 0.9078
66 BZJ 0.9076
67 PEY 0.9072
68 R9Y 0.9067
69 UXH 0.9064
70 7MX 0.9064
71 XM5 0.9062
72 QMS 0.9060
73 UFO 0.9058
74 DPT 0.9057
75 DX7 0.9050
76 GNY 0.9048
77 6VD 0.9048
78 ZHA 0.9044
79 4MU 0.9042
80 GDL 0.9038
81 ONR 0.9037
82 JU2 0.9035
83 KLV 0.9034
84 209 0.9031
85 5GT 0.9020
86 2K8 0.9020
87 7WR 0.9018
88 2D3 0.9017
89 SG2 0.9016
90 CLZ 0.9015
91 K3Q 0.9014
92 CSN 0.9013
93 N8Y 0.9009
94 ZYR 0.9004
95 H70 0.9000
96 SLS 0.8999
97 IQZ 0.8996
98 K25 0.8995
99 8MO 0.8994
100 BA5 0.8993
101 8G6 0.8986
102 HHS 0.8985
103 E1K 0.8984
104 TCR 0.8981
105 JR2 0.8981
106 GNJ 0.8978
107 GHM 0.8972
108 TWO 0.8971
109 PLP 0.8969
110 K97 0.8967
111 1X7 0.8965
112 28S 0.8964
113 0W1 0.8962
114 CNI 0.8956
115 SKF 0.8954
116 4RU 0.8953
117 68A 0.8953
118 X0W 0.8953
119 S60 0.8950
120 8XQ 0.8950
121 H33 0.8948
122 F5C 0.8947
123 NRA 0.8946
124 M5H 0.8946
125 GF4 0.8944
126 3VX 0.8943
127 8W9 0.8942
128 7ME 0.8941
129 I6G 0.8941
130 P9I 0.8940
131 KLK 0.8938
132 JWS 0.8938
133 II4 0.8937
134 ESI 0.8937
135 N2M 0.8936
136 BGU 0.8936
137 5RO 0.8935
138 9ZE 0.8935
139 2O6 0.8933
140 BPY 0.8931
141 FQX 0.8929
142 ZME 0.8927
143 7FF 0.8925
144 5V7 0.8920
145 9UL 0.8918
146 KTW 0.8918
147 MD6 0.8918
148 64C 0.8915
149 3Y7 0.8913
150 27B 0.8911
151 BZE 0.8910
152 582 0.8910
153 YE7 0.8910
154 1HN 0.8910
155 5VJ 0.8908
156 4ME 0.8907
157 8ZE 0.8905
158 XQK 0.8903
159 IL5 0.8901
160 8XL 0.8900
161 C2Y 0.8900
162 GJP 0.8897
163 1VK 0.8893
164 64E 0.8892
165 KDV 0.8891
166 1F1 0.8891
167 8NX 0.8890
168 A1Y 0.8890
169 GO2 0.8888
170 VXX 0.8888
171 7B3 0.8887
172 9TF 0.8884
173 MNX 0.8884
174 KJU 0.8884
175 HQD 0.8883
176 N91 0.8882
177 OA3 0.8878
178 N2I 0.8877
179 AN3 0.8876
180 TIY 0.8872
181 M4E 0.8871
182 92P 0.8871
183 LL1 0.8869
184 TQU 0.8864
185 K44 0.8862
186 1IT 0.8862
187 96U 0.8861
188 28N 0.8860
189 2FQ 0.8859
190 SYA 0.8858
191 HNQ 0.8856
192 0HO 0.8855
193 TNF 0.8855
194 5OF 0.8853
195 5WY 0.8852
196 XFE 0.8849
197 JF1 0.8846
198 8NB 0.8845
199 1QV 0.8845
200 M5K 0.8843
201 6NT 0.8843
202 Z5P 0.8842
203 VM1 0.8841
204 HLD 0.8841
205 MIL 0.8840
206 AJY 0.8840
207 C9E 0.8840
208 IBM 0.8838
209 LEL 0.8834
210 5GV 0.8834
211 DPZ 0.8833
212 MEW 0.8833
213 LI6 0.8831
214 NLA 0.8831
215 4I8 0.8830
216 9CA 0.8829
217 9R5 0.8829
218 ARP 0.8826
219 DNQ 0.8826
220 6FB 0.8825
221 AJ1 0.8825
222 PH2 0.8821
223 5F5 0.8820
224 HRM 0.8820
225 AQO 0.8818
226 AJ2 0.8817
227 2LY 0.8817
228 1QP 0.8816
229 PE0 0.8816
230 DX3 0.8816
231 3NY 0.8816
232 EWG 0.8815
233 6KT 0.8814
234 GI3 0.8814
235 UAN 0.8812
236 CK2 0.8812
237 M3F 0.8812
238 FDR 0.8808
239 M6N 0.8807
240 AH9 0.8806
241 0HN 0.8806
242 OAI 0.8805
243 BK9 0.8804
244 1KP 0.8804
245 0N7 0.8804
246 M1Q 0.8804
247 EYM 0.8803
248 E7S 0.8801
249 4BL 0.8800
250 67X 0.8800
251 EYA 0.8799
252 ITE 0.8798
253 K32 0.8798
254 ICO 0.8792
255 X8D 0.8792
256 TXQ 0.8792
257 9FL 0.8791
258 1AJ 0.8790
259 IA2 0.8790
260 M78 0.8790
261 IAC 0.8790
262 M2K 0.8789
263 G1P 0.8789
264 IPT 0.8783
265 X0T 0.8782
266 EV2 0.8782
267 MB1 0.8781
268 APS 0.8781
269 5GU 0.8781
270 5NS 0.8780
271 FF2 0.8780
272 LIP 0.8778
273 6BL 0.8777
274 2HU 0.8776
275 PJW 0.8776
276 BOQ 0.8775
277 K37 0.8775
278 K22 0.8774
279 HHR 0.8774
280 PD2 0.8774
281 J9W 0.8773
282 JAW 0.8771
283 G6P 0.8770
284 ET0 0.8769
285 EXD 0.8767
286 LZ2 0.8766
287 5NE 0.8765
288 CH9 0.8761
289 LFN 0.8759
290 9KT 0.8756
291 GI1 0.8754
292 Y3L 0.8753
293 PMP 0.8751
294 CCV 0.8750
295 Q24 0.8747
296 MRW 0.8747
297 JF2 0.8746
298 96R 0.8746
299 LFQ 0.8745
300 DIN 0.8745
301 3R6 0.8745
302 1A7 0.8745
303 QPR 0.8745
304 ZYQ 0.8745
305 39Z 0.8744
306 MAJ 0.8744
307 27M 0.8742
308 B62 0.8742
309 4BY 0.8741
310 1FE 0.8740
311 4AN 0.8739
312 4TU 0.8739
313 YTX 0.8739
314 F31 0.8738
315 IOS 0.8738
316 2ZM 0.8737
317 3R4 0.8735
318 YE6 0.8735
319 DXK 0.8734
320 VK3 0.8734
321 VNL 0.8733
322 ESX 0.8733
323 15E 0.8733
324 78Y 0.8732
325 6NI 0.8732
326 NPL 0.8730
327 JB8 0.8730
328 LP8 0.8728
329 X0U 0.8728
330 G12 0.8727
331 3A9 0.8727
332 XHP 0.8727
333 I7A 0.8726
334 B4O 0.8726
335 4NO 0.8723
336 W81 0.8721
337 5E5 0.8718
338 TT4 0.8717
339 N7I 0.8715
340 A7W 0.8715
341 NQ 0.8713
342 PDC 0.8713
343 ESP 0.8709
344 4HC 0.8709
345 J38 0.8708
346 AJV 0.8707
347 465 0.8706
348 7VS 0.8704
349 EN1 0.8703
350 AZ8 0.8703
351 R20 0.8702
352 DQU 0.8701
353 NID 0.8701
354 PQ0 0.8700
355 DRL 0.8699
356 8WT 0.8697
357 AH3 0.8695
358 QX4 0.8692
359 55D 0.8690
360 B0K 0.8690
361 JDN 0.8689
362 RXA 0.8687
363 BEA 0.8684
364 57D 0.8684
365 P83 0.8683
366 ROI 0.8683
367 3QV 0.8683
368 L22 0.8681
369 FER 0.8679
370 363 0.8678
371 SU9 0.8677
372 SYR 0.8676
373 0GZ 0.8671
374 S0E 0.8669
375 EMO 0.8668
376 AC2 0.8667
377 XAZ 0.8667
378 KUF 0.8666
379 M1H 0.8665
380 NBV 0.8663
381 EVO 0.8662
382 44W 0.8661
383 5RN 0.8661
384 2HC 0.8659
385 OTW 0.8658
386 QQQ 0.8658
387 7ZE 0.8657
388 YO5 0.8656
389 CUT 0.8654
390 PRL 0.8653
391 XEZ 0.8652
392 KMY 0.8652
393 18E 0.8651
394 AO6 0.8650
395 FDB 0.8649
396 M0W 0.8649
397 5NI 0.8648
398 URC 0.8648
399 ABI 0.8647
400 0FO 0.8644
401 GSY 0.8644
402 7MW 0.8644
403 4B0 0.8642
404 64F 0.8641
405 5XC 0.8641
406 RB2 0.8640
407 L07 0.8636
408 TR4 0.8635
409 44V 0.8634
410 25O 0.8633
411 6RQ 0.8632
412 94W 0.8629
413 INE 0.8628
414 EY2 0.8627
415 5NN 0.8623
416 5JQ 0.8623
417 AZ9 0.8622
418 SYV 0.8621
419 3WL 0.8621
420 CG8 0.8619
421 MAQ 0.8612
422 NBG 0.8611
423 2UD 0.8610
424 2AK 0.8609
425 NGO 0.8608
426 B60 0.8607
427 B23 0.8600
428 75K 0.8600
429 39O 0.8600
430 22L 0.8599
431 JY4 0.8599
432 JRO 0.8597
433 TOF 0.8597
434 Z21 0.8597
435 MVN 0.8596
436 ZSP 0.8596
437 U7E 0.8593
438 MXX 0.8592
439 DT7 0.8592
440 6DP 0.8592
441 3ZB 0.8589
442 BQ2 0.8587
443 4V2 0.8586
444 P4L 0.8583
445 2WU 0.8583
446 N0Z 0.8583
447 2KA 0.8578
448 COL 0.8578
449 MUR 0.8574
450 MUA 0.8574
451 HMD 0.8572
452 5JL 0.8570
453 4R1 0.8570
454 ALR 0.8569
455 BQ5 0.8564
456 0FR 0.8563
457 VUP 0.8560
458 OTA 0.8560
459 78P 0.8557
460 OPA 0.8554
461 YEX 0.8550
462 NDM 0.8549
463 RVE 0.8540
464 HPT 0.8540
465 BG6 0.8520
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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