Receptor
PDB id Resolution Class Description Source Keywords
5bwt 2.2 Å EC: 2.6.1.42 X-RAY CRYSTAL STRUCTURE AT 2.20A RESOLUTION OF HUMAN MITOCHO BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A P YRAZOLOPYRIMIDINONE FRAGMENT AND AN INTERNAL ALDIMINE LINK HOMO SAPIENS FOLD TYPE IV TRANSFERASE
Ref.: THE DISCOVERY OF IN VIVO ACTIVE MITOCHONDRIAL BRANC AMINOTRANSFERASE (BCATM) INHIBITORS BY HYBRIDIZING AND HTS HITS. J.MED.CHEM. V. 58 7140 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PLP A:401;
B:401;
 Invalid;
Invalid;
 none;
none;
 submit data
247.142 C8 H10 N O6 P Cc1c(...
CL A:403;
B:403;
A:404;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
EDO B:405;
A:407;
B:406;
A:405;
A:406;
B:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
4VS A:402;
B:402;
 Valid;
Valid;
 none;
none;
 submit data
202.213 C10 H10 N4 O CCC1=...
GOL A:408;
 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
5I60 2.12 Å EC: 2.6.1.42 X-RAY CRYSTAL STRUCTURE AT 2.12A RESOLUTION OF HUMAN MITOCHO BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A BIC OMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. HOMO SAPIENS FOLD TYPE IV TRANSFERASE
Ref.: STRUCTURALLY DIVERSE MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) LEADS WITH VARYING BINDING IDENTIFIED BY FRAGMENT SCREENING. J.MED.CHEM. V. 59 2452 2016
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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....
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: 4VS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4VS 1 1
2 6X9 0.483333 0.909091
3 775 0.405063 0.761194
Similar Ligands (3D)
Ligand no: 1; Ligand: 4VS; Similar ligands found: 410
No: Ligand Similarity coefficient
1 MUA 0.9454
2 UAN 0.9401
3 I6G 0.9401
4 2AK 0.9388
5 MAQ 0.9359
6 0XT 0.9358
7 B60 0.9332
8 64C 0.9328
9 4KL 0.9328
10 6BL 0.9311
11 7MX 0.9296
12 N8Y 0.9252
13 9MG 0.9248
14 TOF 0.9243
15 SRO 0.9235
16 B56 0.9180
17 X8D 0.9158
18 QX4 0.9158
19 PH2 0.9149
20 6VD 0.9145
21 XHP 0.9145
22 AJV 0.9126
23 44W 0.9124
24 OTW 0.9120
25 2HQ 0.9119
26 DQU 0.9113
27 8W9 0.9110
28 HHR 0.9100
29 AJY 0.9091
30 86J 0.9089
31 NDM 0.9085
32 DPZ 0.9073
33 0FO 0.9071
34 RZH 0.9068
35 64E 0.9061
36 FOT 0.9055
37 MVN 0.9053
38 0FK 0.9052
39 Q7A 0.9051
40 GXY 0.9046
41 39O 0.9042
42 B62 0.9035
43 UNC 0.9031
44 TQU 0.9022
45 4Z4 0.9021
46 CB1 0.9020
47 QBK 0.9017
48 E7Z 0.9017
49 D07 0.9015
50 IJZ 0.9015
51 1QP 0.9010
52 LDR 0.9007
53 C2U 0.9006
54 CLZ 0.9003
55 5NE 0.8999
56 DNC 0.8998
57 MYI 0.8986
58 9AP 0.8986
59 Q77 0.8983
60 C9E 0.8981
61 7B3 0.8978
62 9FE 0.8977
63 KT7 0.8977
64 28S 0.8976
65 JXN 0.8971
66 3J8 0.8971
67 KUF 0.8971
68 6ME 0.8970
69 44V 0.8970
70 5B1 0.8967
71 NTZ 0.8961
72 2K8 0.8958
73 96U 0.8950
74 5JQ 0.8942
75 CFF 0.8936
76 2LY 0.8936
77 7VS 0.8934
78 3R6 0.8934
79 8HC 0.8931
80 BGC 0.8931
81 3Z8 0.8928
82 7WR 0.8925
83 1P7 0.8924
84 1KP 0.8923
85 AMR 0.8920
86 FLV 0.8917
87 9R5 0.8917
88 6E8 0.8916
89 DIU 0.8915
90 2SX 0.8914
91 XAZ 0.8914
92 HLZ 0.8912
93 7VJ 0.8912
94 75K 0.8911
95 URC 0.8910
96 KYA 0.8910
97 4MU 0.8910
98 226 0.8909
99 HHS 0.8907
100 CWS 0.8904
101 UFO 0.8903
102 BK9 0.8903
103 Q71 0.8902
104 SBK 0.8902
105 PE0 0.8901
106 B55 0.8901
107 5NS 0.8901
108 AQO 0.8899
109 BTY 0.8898
110 JYB 0.8896
111 V1T 0.8895
112 RD4 0.8894
113 1X7 0.8891
114 LT2 0.8888
115 4HC 0.8887
116 2FQ 0.8887
117 0P6 0.8885
118 J9W 0.8884
119 8GK 0.8883
120 28N 0.8881
121 5JL 0.8876
122 NLA 0.8872
123 AJ2 0.8870
124 VXX 0.8870
125 G3F 0.8870
126 R6T 0.8866
127 94W 0.8864
128 C2Y 0.8862
129 M6N 0.8861
130 MEW 0.8859
131 HA5 0.8858
132 M5N 0.8856
133 DRL 0.8854
134 8S0 0.8854
135 PHH 0.8853
136 M1Q 0.8853
137 HQD 0.8852
138 BPU 0.8849
139 PQ0 0.8847
140 Q24 0.8846
141 ZYR 0.8845
142 8CM 0.8845
143 M5K 0.8845
144 E7R 0.8844
145 F31 0.8844
146 NBG 0.8838
147 MIG 0.8837
148 II4 0.8835
149 8TX 0.8833
150 AZ8 0.8833
151 PEY 0.8832
152 4TU 0.8832
153 HJP 0.8830
154 LZ2 0.8830
155 VK3 0.8828
156 DX3 0.8827
157 N0Z 0.8822
158 G12 0.8821
159 4AN 0.8820
160 32X 0.8820
161 GCS 0.8818
162 30G 0.8817
163 JY4 0.8816
164 HLD 0.8816
165 ORO 0.8815
166 2O6 0.8815
167 7ME 0.8813
168 JXW 0.8812
169 DHQ 0.8811
170 ESI 0.8810
171 NQ 0.8808
172 DNF 0.8807
173 AC2 0.8807
174 CWJ 0.8805
175 QPR 0.8805
176 EOL 0.8804
177 20J 0.8803
178 5WU 0.8802
179 KJY 0.8802
180 772 0.8800
181 INE 0.8799
182 TT4 0.8798
183 BDP 0.8798
184 F52 0.8797
185 H4E 0.8796
186 SXS 0.8796
187 EJZ 0.8795
188 B5D 0.8794
189 OXC 0.8794
190 ROI 0.8792
191 091 0.8792
192 JXZ 0.8790
193 3IT 0.8789
194 X11 0.8786
195 54G 0.8785
196 NID 0.8785
197 V55 0.8785
198 N2I 0.8782
199 G1P 0.8781
200 FDR 0.8781
201 4M4 0.8779
202 RXA 0.8779
203 4ME 0.8779
204 GLC 0.8779
205 MT8 0.8779
206 H7Y 0.8778
207 PRF 0.8776
208 TWO 0.8776
209 TXW 0.8774
210 5WX 0.8773
211 IV2 0.8772
212 AW5 0.8770
213 F2W 0.8770
214 LZB 0.8768
215 2EC 0.8768
216 5M0 0.8767
217 OVP 0.8767
218 FE DB1 0.8766
219 M78 0.8766
220 TSS 0.8764
221 7ZE 0.8762
222 3MB 0.8761
223 ZVO 0.8760
224 8Y7 0.8759
225 0W8 0.8758
226 BEA 0.8756
227 NAG 0.8755
228 CKA 0.8753
229 DNA 0.8748
230 0F9 0.8748
231 APZ 0.8747
232 PDC 0.8747
233 GTQ 0.8747
234 F95 0.8746
235 5MK 0.8745
236 K68 0.8742
237 8WT 0.8740
238 K22 0.8740
239 5RN 0.8739
240 0N7 0.8739
241 92P 0.8737
242 OW4 0.8736
243 VNL 0.8736
244 GAL 0.8736
245 MS9 0.8732
246 JF1 0.8731
247 DBJ 0.8730
248 5RG 0.8729
249 OVM 0.8728
250 MNP 0.8728
251 7ZC 0.8727
252 0GZ 0.8726
253 9ZE 0.8725
254 GOE 0.8723
255 4XY 0.8722
256 5RO 0.8720
257 5WY 0.8719
258 582 0.8719
259 JF2 0.8715
260 X0W 0.8714
261 GOX 0.8713
262 5VJ 0.8713
263 WSD 0.8711
264 2ZQ 0.8710
265 NBV 0.8708
266 2JK 0.8708
267 SX1 0.8707
268 7I2 0.8707
269 537 0.8707
270 AZ9 0.8705
271 QMS 0.8705
272 OW7 0.8704
273 5OB 0.8702
274 LGC 0.8702
275 HKD 0.8700
276 K6X 0.8700
277 PD2 0.8694
278 YH7 0.8693
279 SHG 0.8692
280 Q6T 0.8691
281 209 0.8690
282 2KA 0.8690
283 4JQ 0.8689
284 MWP 0.8686
285 774 0.8686
286 18N 0.8685
287 JG8 0.8679
288 MO8 0.8678
289 42A 0.8675
290 GCB 0.8675
291 JU2 0.8672
292 LZM 0.8671
293 8XQ 0.8671
294 42C 0.8671
295 KY3 0.8671
296 5OF 0.8670
297 KDO 0.8670
298 DOR 0.8670
299 HBI 0.8668
300 MHK 0.8666
301 7B4 0.8666
302 HNQ 0.8665
303 9TZ 0.8664
304 PMA 0.8661
305 K32 0.8660
306 E35 0.8660
307 ADZ 0.8660
308 9DG 0.8658
309 AKH 0.8656
310 ALL 0.8656
311 GO8 0.8653
312 SKA 0.8653
313 I7B 0.8650
314 8IG 0.8650
315 OA3 0.8649
316 XAN 0.8648
317 BZ3 0.8648
318 TIY 0.8648
319 BB4 0.8648
320 982 0.8646
321 B61 0.8645
322 PFB 0.8644
323 NVU 0.8644
324 KFH 0.8643
325 GJS 0.8642
326 MQN 0.8640
327 H33 0.8640
328 ONZ 0.8639
329 3DO 0.8637
330 GM7 0.8637
331 GTR 0.8636
332 6AP 0.8635
333 15N 0.8634
334 H5B 0.8633
335 QSH 0.8632
336 XM5 0.8631
337 G3E 0.8631
338 37T 0.8630
339 BOA 0.8629
340 KTW 0.8629
341 L07 0.8628
342 64F 0.8628
343 I3A 0.8623
344 GUN 0.8623
345 JUG 0.8621
346 TWB 0.8621
347 JR2 0.8621
348 RH1 0.8620
349 0JD 0.8620
350 680 0.8620
351 MS0 0.8616
352 WOO 0.8615
353 ODO 0.8615
354 EY7 0.8614
355 TNF 0.8612
356 MBG 0.8611
357 ICO 0.8611
358 F12 0.8610
359 4YO 0.8609
360 JUO 0.8607
361 N7I 0.8607
362 NPA 0.8606
363 GDE 0.8605
364 ONR 0.8604
365 FBG 0.8602
366 ZZ8 0.8600
367 6KT 0.8598
368 5XC 0.8596
369 A13 0.8595
370 Z5P 0.8594
371 DX1 0.8594
372 L46 0.8593
373 B52 0.8593
374 9LI 0.8590
375 UQ 0.8590
376 QAS 0.8587
377 3N4 0.8587
378 15E 0.8587
379 96R 0.8586
380 9FL 0.8584
381 KKN 0.8583
382 TGX 0.8578
383 J5I 0.8578
384 SG2 0.8576
385 ISN 0.8575
386 MR1 0.8574
387 CR1 0.8571
388 SE2 0.8571
389 AY4 0.8567
390 GZ8 0.8567
391 ES7 0.8565
392 8RK 0.8563
393 8MO 0.8560
394 JHY 0.8556
395 5NI 0.8555
396 EGR 0.8551
397 EYA 0.8549
398 KIB 0.8549
399 EYM 0.8545
400 AZA 0.8542
401 K37 0.8540
402 3QV 0.8540
403 GRX 0.8538
404 12Q 0.8532
405 89J 0.8532
406 1P8 0.8530
407 IHB 0.8523
408 GCU 0.8521
409 TEP 0.8520
410 XQK 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I60; Ligand: 67W; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5i60.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLP 24.3902
2 6XU3 PLP 24.3902
Pocket No.: 2; Query (leader) PDB : 5I60; Ligand: 67W; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5i60.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 6XU3 PLP 24.3902
2 6XU3 PLP 24.3902
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