Receptor
PDB id Resolution Class Description Source Keywords
2OKK 2.3 Å EC: 4.1.1.15 THE X-RAY CRYSTAL STRUCTURE OF THE 65KDA ISOFORM OF GLUTAMIC DECARBOXYLASE (GAD65) HOMO SAPIENS PLP-DEPENDENT DECARBOXYLASE LYASE
Ref.: GABA PRODUCTION BY GLUTAMIC ACID DECARBOXYLASE IS R BY A DYNAMIC CATALYTIC LOOP. NAT.STRUCT.MOL.BIOL. V. 14 280 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ABU A:585;
A:586;
Valid;
Valid;
none;
none;
submit data
103.12 C4 H9 N O2 C(CC(...
GOL A:587;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OKK 2.3 Å EC: 4.1.1.15 THE X-RAY CRYSTAL STRUCTURE OF THE 65KDA ISOFORM OF GLUTAMIC DECARBOXYLASE (GAD65) HOMO SAPIENS PLP-DEPENDENT DECARBOXYLASE LYASE
Ref.: GABA PRODUCTION BY GLUTAMIC ACID DECARBOXYLASE IS R BY A DYNAMIC CATALYTIC LOOP. NAT.STRUCT.MOL.BIOL. V. 14 280 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2OKK - ABU C4 H9 N O2 C(CC(=O)O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2OKK - ABU C4 H9 N O2 C(CC(=O)O)....
2 3VP6 - HLD C7 H4 O6 C1=C(OC(=C....
3 2OKJ - ABU PLZ n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2OKK - ABU C4 H9 N O2 C(CC(=O)O)....
2 3VP6 - HLD C7 H4 O6 C1=C(OC(=C....
3 2OKJ - ABU PLZ n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ABU; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ABU 1 1
2 BAL 0.631579 0.833333
3 ACA 0.625 0.916667
4 011 0.6 0.88
5 8AC 0.576923 0.88
6 GLY 0.473684 0.708333
7 SHO 0.44 0.64
8 7C3 0.428571 0.814815
9 DAV 0.423077 0.916667
10 UN1 0.4 0.678571
11 11C 0.4 0.678571
Similar Ligands (3D)
Ligand no: 1; Ligand: ABU; Similar ligands found: 449
No: Ligand Similarity coefficient
1 LEA 1.0000
2 A8C 0.9990
3 SSN 0.9948
4 3SS 0.9901
5 BUB 0.9846
6 HSM 0.9745
7 BXO 0.9729
8 ITU 0.9708
9 FUM 0.9700
10 SIN 0.9690
11 MLI 0.9686
12 1KA 0.9668
13 BMD 0.9666
14 BUA 0.9663
15 VKC 0.9663
16 69O 0.9650
17 HSE 0.9648
18 9X7 0.9646
19 HE2 0.9638
20 NMG 0.9634
21 DAB 0.9632
22 HX2 0.9615
23 4HA 0.9613
24 PUT 0.9613
25 DMG 0.9599
26 MLA 0.9598
27 PE9 0.9579
28 IVA 0.9576
29 AML 0.9563
30 H95 0.9558
31 SAR 0.9556
32 6NA 0.9550
33 CYS 0.9547
34 MAE 0.9546
35 HTX 0.9545
36 NVA 0.9545
37 SLP 0.9532
38 4MV 0.9529
39 BUQ 0.9526
40 XAP 0.9522
41 HCS 0.9521
42 ISU 0.9521
43 MSF 0.9518
44 MTG 0.9500
45 SHF 0.9495
46 BU4 0.9492
47 3PY 0.9487
48 YIV 0.9486
49 O8Y 0.9473
50 ETX 0.9472
51 9YL 0.9470
52 P2D 0.9470
53 7CL 0.9462
54 DQY 0.9444
55 3OH 0.9443
56 CHT 0.9427
57 3HL 0.9426
58 5BR 0.9426
59 OPE 0.9425
60 SGL 0.9424
61 MLM 0.9424
62 1DU 0.9419
63 AOA 0.9418
64 3HR 0.9414
65 SER 0.9404
66 DXX 0.9395
67 2RA 0.9395
68 KIV 0.9394
69 2KT 0.9392
70 HP6 0.9388
71 DSS 0.9379
72 1SP 0.9379
73 NVI 0.9377
74 AAE 0.9376
75 FW5 0.9371
76 PRS 0.9359
77 IPU 0.9358
78 HDA 0.9356
79 C5J 0.9355
80 A20 0.9347
81 DSN 0.9345
82 49F 0.9335
83 SMB 0.9334
84 DBB 0.9330
85 BP9 0.9328
86 MZW 0.9328
87 IHG 0.9320
88 ORN 0.9318
89 PRI 0.9314
90 CSS 0.9308
91 MLT 0.9306
92 BVG 0.9298
93 LMR 0.9298
94 HVQ 0.9295
95 PRO 0.9293
96 03W 0.9293
97 NBN 0.9289
98 A3B 0.9288
99 DE2 0.9287
100 OHG 0.9282
101 PG0 0.9281
102 98J 0.9279
103 EGD 0.9279
104 COI 0.9276
105 OAA 0.9275
106 MZ0 0.9272
107 DGY 0.9269
108 HIU 0.9265
109 GOL 0.9264
110 PYR 0.9262
111 2RH 0.9256
112 KG7 0.9256
113 DPR 0.9255
114 3BB 0.9252
115 40E 0.9248
116 7WG 0.9244
117 ASN 0.9239
118 IQ0 0.9239
119 2MH 0.9236
120 ABA 0.9235
121 BVC 0.9230
122 CRN 0.9228
123 IOM 0.9228
124 UGC 0.9223
125 DAS 0.9222
126 4JU 0.9221
127 FAN 0.9221
128 TP5 0.9220
129 NLE 0.9217
130 AMC 0.9214
131 SMV 0.9211
132 POA 0.9206
133 VAL 0.9205
134 TZC 0.9204
135 2HE 0.9202
136 2PC 0.9197
137 ASP 0.9195
138 MRY 0.9190
139 DCL 0.9189
140 3OM 0.9188
141 8X3 0.9187
142 CXF 0.9186
143 2EZ 0.9185
144 PAE 0.9184
145 DYA 0.9183
146 OK7 0.9183
147 ABN 0.9179
148 OEG 0.9179
149 TEO 0.9179
150 ITN 0.9176
151 TAU 0.9174
152 JBN 0.9172
153 MTD 0.9168
154 JZ7 0.9168
155 DCY 0.9168
156 C2N 0.9167
157 PGA 0.9167
158 51F 0.9166
159 SYN 0.9165
160 OKG 0.9162
161 BML 0.9157
162 ALO 0.9156
163 TFB 0.9156
164 BHH 0.9154
165 FOA 0.9152
166 GLY GLY 0.9150
167 MEU 0.9148
168 S0H 0.9147
169 HV2 0.9147
170 VAH 0.9147
171 C21 0.9146
172 1MR 0.9140
173 54D 0.9139
174 THR 0.9138
175 5XA 0.9137
176 IXW 0.9137
177 PEA 0.9132
178 FJO 0.9131
179 COM 0.9128
180 IZC 0.9128
181 192 0.9128
182 GUA 0.9125
183 LEU 0.9123
184 ETM 0.9123
185 JZ5 0.9122
186 HY1 0.9122
187 B24 0.9122
188 XBT 0.9115
189 KMT 0.9112
190 CP 0.9110
191 PYC 0.9109
192 THE 0.9109
193 273 0.9108
194 T2C 0.9105
195 39J 0.9104
196 PY7 0.9100
197 2CO 0.9089
198 3OL 0.9089
199 23W 0.9088
200 PYF 0.9087
201 HBX 0.9087
202 16D 0.9086
203 RSO 0.9086
204 1SH 0.9085
205 HUI 0.9084
206 TZL 0.9083
207 7VD 0.9081
208 ILE 0.9077
209 FPI 0.9077
210 HBA 0.9076
211 PEL 0.9075
212 282 0.9074
213 DTL 0.9074
214 1GP 0.9070
215 PYJ 0.9070
216 MET 0.9068
217 LER 0.9061
218 GLY ALA 0.9060
219 4CH 0.9058
220 OXL 0.9053
221 APY 0.9051
222 H8N 0.9047
223 AKB 0.9047
224 2EH 0.9044
225 G3P 0.9042
226 265 0.9041
227 TZE 0.9041
228 FBJ 0.9039
229 NBE 0.9038
230 PCT 0.9037
231 9A7 0.9035
232 XRG 0.9033
233 URP 0.9033
234 JAB 0.9032
235 X1S 0.9030
236 3CL 0.9030
237 UYA 0.9023
238 9CL 0.9022
239 2HA 0.9021
240 1DH 0.9019
241 JYD 0.9018
242 271 0.9017
243 DTU 0.9017
244 TB6 0.9016
245 FQI 0.9014
246 0VT 0.9014
247 ZBT 0.9013
248 SAT 0.9010
249 HYP 0.9005
250 ODV 0.9003
251 PG3 0.8999
252 NXA 0.8994
253 LLQ 0.8993
254 BAE 0.8989
255 HZP 0.8989
256 4VP 0.8988
257 GLN 0.8986
258 MPD 0.8984
259 FCN 0.8984
260 BTL 0.8982
261 BHL 0.8982
262 9SB 0.8981
263 PCA 0.8980
264 25T 0.8977
265 BEN 0.8975
266 OXD 0.8974
267 CEJ 0.8968
268 CRD 0.8967
269 OCT 0.8965
270 MED 0.8959
271 BEZ 0.8959
272 GLU 0.8956
273 PAH 0.8954
274 PBC 0.8954
275 TLA 0.8953
276 YCP 0.8952
277 EFS 0.8949
278 XPO 0.8948
279 13D 0.8948
280 BNS 0.8947
281 PLQ 0.8945
282 GJZ 0.8944
283 NCA 0.8942
284 BAM 0.8938
285 SPA 0.8937
286 CEE 0.8936
287 GXV 0.8935
288 QSC 0.8930
289 PCR 0.8930
290 6PC 0.8929
291 HQE 0.8925
292 4HS 0.8923
293 NTN 0.8923
294 AC0 0.8922
295 E60 0.8920
296 9A4 0.8919
297 3PP 0.8919
298 VX 0.8918
299 CMS 0.8918
300 NIO 0.8918
301 MAK 0.8918
302 P7I 0.8916
303 LDU 0.8914
304 MMU 0.8910
305 14J 0.8907
306 FBA 0.8907
307 4JN 0.8904
308 4SD 0.8902
309 UY7 0.8901
310 1AB 0.8900
311 IOL 0.8895
312 R2B 0.8887
313 N6C 0.8883
314 LG4 0.8883
315 4JL 0.8883
316 PXY 0.8880
317 FPN 0.8880
318 M58 0.8878
319 EDG 0.8877
320 MSE 0.8876
321 VGL 0.8876
322 1DQ 0.8874
323 UNU 0.8873
324 PZI 0.8872
325 3GR 0.8865
326 BBU 0.8864
327 ISZ 0.8864
328 C2B 0.8864
329 DA1 0.8858
330 PZA 0.8855
331 NIZ 0.8851
332 SRT 0.8848
333 PEP 0.8847
334 XYL 0.8844
335 RBL 0.8842
336 25R 0.8842
337 268 0.8833
338 HL5 0.8829
339 SS2 0.8828
340 HSO 0.8817
341 M4T 0.8814
342 BHO 0.8813
343 9X6 0.8812
344 F9P 0.8810
345 SD4 0.8809
346 TAR 0.8806
347 SS1 0.8800
348 IT2 0.8800
349 DTT 0.8800
350 NBZ 0.8798
351 AG2 0.8794
352 5FX 0.8793
353 3SL 0.8793
354 TPA 0.8790
355 PPR 0.8789
356 MUC 0.8787
357 AL0 0.8783
358 QY9 0.8779
359 PHB 0.8779
360 I1E 0.8777
361 GXE 0.8776
362 HIO 0.8774
363 XLS 0.8773
364 717 0.8773
365 4JM 0.8772
366 URO 0.8771
367 ACH 0.8771
368 PHU 0.8767
369 PXO 0.8767
370 M6W 0.8764
371 K34 0.8763
372 7N0 0.8763
373 AKG 0.8762
374 280 0.8760
375 D2P 0.8758
376 XUL 0.8755
377 AC6 0.8754
378 SPV 0.8753
379 GG6 0.8753
380 PKU 0.8748
381 2HG 0.8747
382 CFI 0.8746
383 0CL 0.8742
384 LYS 0.8740
385 93B 0.8738
386 EHM 0.8737
387 URS 0.8736
388 GZ3 0.8734
389 DE5 0.8733
390 0V5 0.8732
391 S2G 0.8732
392 2AS 0.8731
393 C2A 0.8725
394 G3H 0.8725
395 GOJ 0.8723
396 DGL 0.8721
397 PAC 0.8718
398 OGA 0.8715
399 EOU 0.8708
400 PIS 0.8699
401 MCT 0.8697
402 PPV 0.8695
403 URF 0.8692
404 MNN 0.8689
405 WBU 0.8688
406 PGH 0.8682
407 24T 0.8681
408 FBM 0.8680
409 BNF 0.8677
410 PRA 0.8676
411 J1Z 0.8676
412 PIH 0.8672
413 13P 0.8666
414 S8V 0.8666
415 278 0.8659
416 1SA 0.8657
417 KOJ 0.8653
418 TTO 0.8653
419 HGW 0.8651
420 2PN 0.8644
421 DPF 0.8642
422 GP9 0.8639
423 MRZ 0.8639
424 DGN 0.8638
425 YRL 0.8637
426 MXN 0.8633
427 MBN 0.8628
428 FSG 0.8624
429 1DV 0.8623
430 DMV 0.8621
431 POP 0.8613
432 NPO 0.8610
433 TIU 0.8604
434 8CL 0.8599
435 PAB 0.8599
436 4FA 0.8598
437 PAF 0.8596
438 PBZ 0.8595
439 1Y6 0.8592
440 1DJ 0.8589
441 HHN 0.8586
442 P72 0.8583
443 PMB 0.8572
444 HBD 0.8570
445 HYN 0.8567
446 ES3 0.8565
447 JZ6 0.8559
448 MDN 0.8548
449 FB2 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OKK; Ligand: ABU; 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: 2okk.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2OKK; Ligand: ABU; 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: 2okk.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2OKK; Ligand: ABU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2okk.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2OKK; Ligand: ABU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2okk.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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