Receptor
PDB id Resolution Class Description Source Keywords
2COG 2.1 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF OXIDIZED HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE COMPLEXED WITH 4-METHYLVALERATE HOMO SAPIENS PLP-DEPENDENT ENZYME TRANSFERASE
Ref.: STRUCTURAL DETERMINANTS FOR BRANCHED-CHAIN AMINOTRA ISOZYME-SPECIFIC INHIBITION BY THE ANTICONVULSANT D GABAPENTIN J.BIOL.CHEM. V. 280 37246 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4MV A:420;
B:420;
 Valid;
Valid;
 none;
none;
 submit data
116.158 C6 H12 O2 CC(C)...
MG B:430;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
PLP A:410;
B:410;
 Invalid;
Invalid;
 none;
none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ABJ 2.2 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF HUMAN BRANCHED CHAIN AMINO ACID TRANSAM COMPLEX WITH AN INHIBITOR, C16H10N2O4F3SCL, AND PYRIDOXAL 5P HOSPHATE. HOMO SAPIENS BRANCHED-CHAIN-AMINO-ACID AMINOTRANSFERASE CYTOSOLIC PYRIDPHOSPHATE-DEPENDENT AMINOTRANSFERASE PLP-LYS220 SCHIFF BASINHIBITOR-BOUND TRANSFERASE
Ref.: THE DESIGN AND SYNTHESIS OF HUMAN BRANCHED-CHAIN AM AMINOTRANSFERASE INHIBITORS FOR TREATMENT OF NEURODEGENERATIVE DISEASES. BIOORG.MED.CHEM.LETT. V. 16 2337 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
2 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
3 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
4 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5CR5 ic50 = 2 uM EL1 C24 H24 Br N3 O5 S2 CNC(=O)c1c....
2 1KT8 - ILP C14 H23 N2 O7 P CC[C@H](C)....
3 5BWR ic50 = 25 uM 4VT C14 H10 N4 O c1ccc(cc1)....
4 5I5W ic50 = 1 mM 68B C11 H9 N3 O c1ccc(cc1)....
5 5I5S - NVU C9 H7 N O3 c1ccc2c(c1....
6 5BWW ic50 = 0.5 uM 4W6 C16 H19 N5 O2 CCCC1=CC(=....
7 5I5U - 67Y C12 H15 N O2 c1ccc2c(c1....
8 5I5Y ic50 = 1 uM 68D C16 H13 N3 O4 S Cc1c2c(sc1....
9 5I60 ic50 = 0.00000001 M 67W C18 H15 N3 O3 c1ccc(c(c1....
10 5BWX ic50 = 16 nM 4W4 C18 H17 Cl F N5 O CCCCC1=CC(....
11 5I5V ic50 = 63 uM 68A C9 H8 N2 O3 S Cc1c2c(sc1....
12 5BWV ic50 = 79 nM 775 C17 H16 Cl N5 O CCCC1=CC(=....
13 5HNE ic50 = 50 nM EL2 C25 H24 Br N5 O2 S CNC(=O)c1c....
14 5BWU ic50 = 0.63 uM 4VR C15 H16 Br N5 O CCCC1=CC(=....
15 2HDK Kd = 6.1 mM COI C6 H10 O3 CC(C)CC(=O....
16 2A1H Ki = 65.4 mM GBN C9 H17 N O2 C1CCC(CC1)....
17 5I5T - 67X C10 H14 N2 O2 S C[C@@H]1Cc....
18 5I5X ic50 = 0.2 uM 68C C10 H7 N5 O2 S2 Cc1c2c(sc1....
19 2HG8 - MLE C7 H15 N O2 CC(C)C[C@@....
20 1KTA - KIV C5 H8 O3 CC(C)C(=O)....
21 5BWT - 4VS C10 H10 N4 O CCC1=CC(=O....
22 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
23 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
24 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
25 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5CR5 ic50 = 2 uM EL1 C24 H24 Br N3 O5 S2 CNC(=O)c1c....
2 1KT8 - ILP C14 H23 N2 O7 P CC[C@H](C)....
3 5BWR ic50 = 25 uM 4VT C14 H10 N4 O c1ccc(cc1)....
4 5I5W ic50 = 1 mM 68B C11 H9 N3 O c1ccc(cc1)....
5 5I5S - NVU C9 H7 N O3 c1ccc2c(c1....
6 5BWW ic50 = 0.5 uM 4W6 C16 H19 N5 O2 CCCC1=CC(=....
7 5I5U - 67Y C12 H15 N O2 c1ccc2c(c1....
8 5I5Y ic50 = 1 uM 68D C16 H13 N3 O4 S Cc1c2c(sc1....
9 5I60 ic50 = 0.00000001 M 67W C18 H15 N3 O3 c1ccc(c(c1....
10 5BWX ic50 = 16 nM 4W4 C18 H17 Cl F N5 O CCCCC1=CC(....
11 5I5V ic50 = 63 uM 68A C9 H8 N2 O3 S Cc1c2c(sc1....
12 5BWV ic50 = 79 nM 775 C17 H16 Cl N5 O CCCC1=CC(=....
13 5HNE ic50 = 50 nM EL2 C25 H24 Br N5 O2 S CNC(=O)c1c....
14 5BWU ic50 = 0.63 uM 4VR C15 H16 Br N5 O CCCC1=CC(=....
15 2HDK Kd = 6.1 mM COI C6 H10 O3 CC(C)CC(=O....
16 2A1H Ki = 65.4 mM GBN C9 H17 N O2 C1CCC(CC1)....
17 5I5T - 67X C10 H14 N2 O2 S C[C@@H]1Cc....
18 5I5X ic50 = 0.2 uM 68C C10 H7 N5 O2 S2 Cc1c2c(sc1....
19 2HG8 - MLE C7 H15 N O2 CC(C)C[C@@....
20 1KTA - KIV C5 H8 O3 CC(C)C(=O)....
21 5BWT - 4VS C10 H10 N4 O CCC1=CC(=O....
22 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
23 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
24 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
25 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
26 3UZO - PLP C8 H10 N O6 P Cc1c(c(c(c....
27 3UYY - PLP C8 H10 N O6 P Cc1c(c(c(c....
28 3HT5 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
29 5U3F - 7TS C11 H14 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4MV; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 4MV 1 1
2 9ON 0.538462 0.666667
3 IVA 0.5 0.8125
4 M12 0.483871 0.727273
5 BUA 0.454545 0.764706
6 DQY 0.44 0.666667
7 A8C 0.44 0.666667
8 SHF 0.416667 0.736842
9 LEA 0.4 0.736842
Similar Ligands (3D)
Ligand no: 1; Ligand: 4MV; Similar ligands found: 452
No: Ligand Similarity coefficient
1 FUM 0.9994
2 HX2 0.9982
3 SIN 0.9980
4 MAE 0.9952
5 H95 0.9906
6 NMG 0.9776
7 MLI 0.9680
8 ASN 0.9645
9 VKC 0.9621
10 ASP 0.9599
11 GUA 0.9594
12 HTX 0.9586
13 PG3 0.9569
14 MLA 0.9565
15 TEO 0.9555
16 MLT 0.9555
17 PGA 0.9550
18 X1S 0.9546
19 NXA 0.9539
20 ABU 0.9529
21 2RH 0.9522
22 OKG 0.9517
23 CRN 0.9514
24 LMR 0.9511
25 6NA 0.9497
26 HDA 0.9497
27 UGC 0.9488
28 SSN 0.9484
29 DAS 0.9471
30 SHO 0.9463
31 COI 0.9457
32 GLU 0.9456
33 3PP 0.9453
34 P2D 0.9439
35 IZC 0.9438
36 OAA 0.9434
37 1GP 0.9433
38 URP 0.9432
39 ITN 0.9426
40 DMG 0.9420
41 GLY GLY 0.9407
42 KIV 0.9402
43 40E 0.9402
44 DAV 0.9393
45 OEG 0.9378
46 MLM 0.9367
47 LEU 0.9367
48 G3P 0.9361
49 98J 0.9349
50 THE 0.9348
51 CMS 0.9344
52 JYD 0.9343
53 DYA 0.9342
54 ALO 0.9342
55 IOM 0.9340
56 AKB 0.9336
57 9YL 0.9325
58 IPU 0.9321
59 TB6 0.9316
60 0VT 0.9306
61 TFB 0.9299
62 3HR 0.9293
63 AAE 0.9291
64 PRO 0.9289
65 9X6 0.9289
66 OK7 0.9285
67 ILE 0.9279
68 PCA 0.9275
69 HL5 0.9270
70 MUC 0.9261
71 2CO 0.9260
72 IQ0 0.9258
73 3SS 0.9254
74 3HL 0.9254
75 PPR 0.9253
76 VAL 0.9253
77 AL0 0.9250
78 HCS 0.9244
79 SPA 0.9243
80 9X7 0.9238
81 2PN 0.9231
82 69O 0.9221
83 PGH 0.9218
84 PEP 0.9218
85 LTL 0.9217
86 UY7 0.9215
87 1KA 0.9212
88 C2N 0.9210
89 VAH 0.9209
90 3PY 0.9209
91 CIZ 0.9209
92 SER 0.9207
93 PUT 0.9205
94 3SL 0.9197
95 GP9 0.9194
96 7VD 0.9192
97 THR 0.9191
98 PPV 0.9190
99 BUB 0.9186
100 HYP 0.9186
101 13P 0.9182
102 BNS 0.9177
103 QFH 0.9176
104 T2C 0.9175
105 HZP 0.9174
106 CYS 0.9172
107 SRT 0.9172
108 EHM 0.9172
109 ACH 0.9171
110 O8Y 0.9168
111 ISZ 0.9166
112 G3H 0.9164
113 129 0.9164
114 PSE 0.9163
115 DGN 0.9162
116 HSE 0.9161
117 PAE 0.9160
118 OPE 0.9158
119 TLA 0.9157
120 MRZ 0.9156
121 DBB 0.9156
122 SD4 0.9155
123 GLN 0.9153
124 192 0.9149
125 CCE 0.9148
126 2RA 0.9148
127 MEQ 0.9147
128 2KT 0.9145
129 7BC 0.9145
130 PAH 0.9142
131 BHH 0.9134
132 YIV 0.9133
133 PCT 0.9133
134 HSO 0.9132
135 2MH 0.9130
136 CFI 0.9130
137 AKG 0.9129
138 1DQ 0.9129
139 HE2 0.9128
140 SPV 0.9123
141 49F 0.9122
142 CP 0.9121
143 HSM 0.9114
144 S0H 0.9111
145 6PC 0.9109
146 GZ3 0.9107
147 4JU 0.9103
148 DE2 0.9102
149 LER 0.9102
150 DSN 0.9100
151 XBT 0.9100
152 BEZ 0.9099
153 NLE 0.9098
154 EOU 0.9098
155 NVA 0.9095
156 FW5 0.9095
157 RBL 0.9095
158 1DU 0.9093
159 PHU 0.9091
160 SS2 0.9091
161 PRS 0.9089
162 KMT 0.9088
163 R67 0.9086
164 7WG 0.9085
165 CSS 0.9085
166 FBJ 0.9083
167 ONL 0.9082
168 ROR 0.9082
169 K34 0.9079
170 N6C 0.9079
171 2HG 0.9077
172 GPF 0.9077
173 QY9 0.9075
174 IT2 0.9075
175 GPJ 0.9072
176 BEN 0.9070
177 HIO 0.9069
178 SAT 0.9069
179 TZC 0.9067
180 KMH 0.9066
181 16D 0.9065
182 PBC 0.9064
183 ICF 0.9062
184 AG2 0.9062
185 A20 0.9062
186 BHO 0.9059
187 XYL 0.9058
188 RB5 0.9058
189 2PC 0.9056
190 FQI 0.9056
191 1SA 0.9056
192 AC5 0.9055
193 ORN 0.9054
194 MAK 0.9054
195 PE9 0.9052
196 XAP 0.9051
197 BP9 0.9051
198 OGA 0.9049
199 DE5 0.9046
200 9J3 0.9045
201 MPD 0.9045
202 LNO 0.9040
203 BAM 0.9040
204 0V5 0.9038
205 C21 0.9038
206 3OL 0.9038
207 URS 0.9037
208 DGL 0.9037
209 POA 0.9037
210 FLA 0.9035
211 IHG 0.9034
212 HIS 0.9028
213 I4B 0.9028
214 PIS 0.9026
215 POP 0.9024
216 A3B 0.9024
217 GJZ 0.9023
218 CYX 0.9023
219 NIO 0.9021
220 FB2 0.9018
221 MET 0.9017
222 2AS 0.9017
223 NCA 0.9016
224 ITU 0.9016
225 ZGL 0.9015
226 GLY ALA 0.9015
227 UNU 0.9012
228 GG6 0.9011
229 URO 0.9008
230 273 0.9007
231 S2G 0.9005
232 RSO 0.9005
233 TAR 0.9005
234 PG0 0.9004
235 ZBT 0.9001
236 BXO 0.8998
237 R9M 0.8997
238 DCL 0.8994
239 PRI 0.8993
240 2IT 0.8993
241 BHL 0.8993
242 PZI 0.8991
243 4HA 0.8990
244 UYA 0.8990
245 DGY 0.8990
246 ABN 0.8989
247 HV2 0.8987
248 M6W 0.8984
249 XRG 0.8983
250 KVV 0.8982
251 FBM 0.8982
252 1SH 0.8981
253 2EH 0.8980
254 XLS 0.8979
255 7A8 0.8976
256 NIZ 0.8973
257 C5J 0.8973
258 YCP 0.8970
259 XUL 0.8969
260 DCY 0.8968
261 BMD 0.8968
262 AML 0.8968
263 GGL 0.8964
264 IXW 0.8963
265 3HG 0.8963
266 PAC 0.8962
267 ETX 0.8962
268 R1X 0.8962
269 5FX 0.8961
270 NF3 0.8959
271 MRY 0.8959
272 SEP 0.8958
273 TP5 0.8956
274 HY1 0.8954
275 CXF 0.8950
276 KG7 0.8947
277 APY 0.8947
278 JZ5 0.8943
279 F9P 0.8941
280 7N0 0.8940
281 COM 0.8935
282 PMB 0.8934
283 FSG 0.8934
284 DPR 0.8934
285 51F 0.8933
286 DXX 0.8932
287 14J 0.8932
288 54D 0.8931
289 TZL 0.8928
290 1SP 0.8926
291 23W 0.8925
292 FCN 0.8925
293 SC2 0.8925
294 SGL 0.8924
295 IP8 0.8920
296 ACA 0.8919
297 PYC 0.8918
298 J9N 0.8916
299 CHT 0.8916
300 MXN 0.8914
301 3V4 0.8912
302 PZA 0.8911
303 LLQ 0.8909
304 2HE 0.8909
305 TPA 0.8905
306 PLU 0.8903
307 NTN 0.8902
308 JBN 0.8901
309 MZ0 0.8897
310 8EW 0.8892
311 M4T 0.8890
312 TAU 0.8889
313 RNS 0.8884
314 4CS 0.8882
315 AMC 0.8879
316 BU4 0.8876
317 P7I 0.8875
318 SME 0.8874
319 FOA 0.8871
320 FPI 0.8870
321 NBZ 0.8869
322 BAL 0.8866
323 PEA 0.8864
324 TZE 0.8864
325 4LR 0.8863
326 DTU 0.8862
327 5BR 0.8860
328 HYA 0.8859
329 GLL 0.8856
330 PHB 0.8856
331 I1E 0.8855
332 QSC 0.8855
333 MDN 0.8854
334 7CL 0.8853
335 03W 0.8850
336 FEH 0.8849
337 R2B 0.8847
338 LYS 0.8846
339 HUI 0.8844
340 M58 0.8841
341 OEM 0.8838
342 FAN 0.8838
343 PBZ 0.8836
344 MED 0.8835
345 SMV 0.8833
346 PYJ 0.8829
347 OHG 0.8826
348 NVI 0.8824
349 1DV 0.8820
350 NPO 0.8817
351 PEL 0.8814
352 PAB 0.8814
353 ODV 0.8812
354 271 0.8811
355 M3H 0.8810
356 ABA 0.8806
357 PEQ 0.8805
358 XPO 0.8805
359 PIM 0.8805
360 SS1 0.8796
361 JAB 0.8795
362 PAF 0.8791
363 AC0 0.8791
364 SNE 0.8787
365 BVG 0.8783
366 4SD 0.8783
367 NBN 0.8781
368 SMB 0.8779
369 EGD 0.8779
370 AT3 0.8778
371 3OC 0.8776
372 SAR 0.8775
373 PKU 0.8774
374 VGL 0.8774
375 AC6 0.8773
376 AHB 0.8772
377 23B 0.8770
378 QMP 0.8770
379 K6H 0.8767
380 HIU 0.8767
381 8X3 0.8766
382 B40 0.8765
383 GOJ 0.8763
384 FJO 0.8760
385 ETM 0.8759
386 HVQ 0.8759
387 HBD 0.8758
388 2EZ 0.8757
389 IMR 0.8756
390 DHS 0.8755
391 GAB 0.8750
392 4P5 0.8750
393 1P3 0.8745
394 CCD 0.8742
395 BVC 0.8740
396 3NT 0.8738
397 3PG 0.8737
398 G2H 0.8732
399 KVP 0.8731
400 PIY 0.8728
401 3BB 0.8728
402 CHH 0.8723
403 K7M 0.8723
404 1AB 0.8722
405 DTL 0.8720
406 1Y6 0.8719
407 NM3 0.8713
408 NM2 0.8713
409 3HB 0.8712
410 M45 0.8711
411 BNF 0.8710
412 TIH 0.8709
413 BUQ 0.8707
414 2HA 0.8705
415 J9T 0.8705
416 DMV 0.8694
417 MNN 0.8692
418 SKJ 0.8691
419 MTG 0.8690
420 DSS 0.8687
421 MSE 0.8687
422 53C 0.8685
423 1DJ 0.8684
424 JZ7 0.8675
425 EFS 0.8668
426 8OZ 0.8667
427 KPL 0.8664
428 MSF 0.8664
429 CEE 0.8663
430 VX 0.8658
431 N4B 0.8657
432 3YP 0.8653
433 SMN 0.8652
434 3GR 0.8647
435 3OH 0.8638
436 SLP 0.8636
437 WCE 0.8635
438 HG3 0.8627
439 S8V 0.8617
440 3QM 0.8617
441 HY3 0.8616
442 DAL DAL 0.8604
443 AOA 0.8602
444 9SB 0.8591
445 RMN 0.8590
446 HPS 0.8583
447 4WL 0.8579
448 9TY 0.8562
449 152 0.8556
450 GVG 0.8553
451 0OC 0.8544
452 HDH 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ABJ; Ligand: CBC; 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: 2abj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ABJ; Ligand: CBC; 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: 2abj.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ABJ; Ligand: CBC; 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: 2abj.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2ABJ; Ligand: CBC; 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: 2abj.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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