Receptor
PDB id Resolution Class Description Source Keywords
5I5U 2.4 Å EC: 2.6.1.42 X-RAY CRYSTAL STRUCTURE AT 2.40A RESOLUTION OF HUMAN MITOCHO BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A T ETRAHYDRONAPHTHALENYL COMPOUND AND AN INTERNAL ALDIMINE LICO FACTOR. 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
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;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:404;
B:405;
A:407;
B:406;
A:405;
A:406;
B:407;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
67Y A:402;
B:402;
Valid;
Valid;
none;
none;
submit data
205.253 C12 H15 N O2 c1ccc...
GOL B:404;
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: 67Y; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 67Y 1 1
2 E82 0.455696 0.674419
Similar Ligands (3D)
Ligand no: 1; Ligand: 67Y; Similar ligands found: 449
No: Ligand Similarity coefficient
1 QMS 0.9515
2 BK9 0.9382
3 M3Q 0.9358
4 ZME 0.9336
5 8GK 0.9331
6 96R 0.9329
7 OIA 0.9327
8 790 0.9324
9 C9E 0.9323
10 CX4 0.9282
11 9F8 0.9272
12 6J9 0.9264
13 1QP 0.9262
14 TRP 0.9257
15 GC2 0.9250
16 7I2 0.9233
17 TQU 0.9232
18 2LY 0.9215
19 4ME 0.9210
20 EXR 0.9200
21 KYN 0.9199
22 CUT 0.9194
23 IOP 0.9171
24 AMR 0.9169
25 XFE 0.9166
26 BZM 0.9157
27 KYA 0.9150
28 XEN 0.9148
29 SRO 0.9147
30 54X 0.9145
31 2KU 0.9142
32 JR2 0.9142
33 3B4 0.9141
34 22L 0.9138
35 NPA 0.9134
36 9BF 0.9133
37 28S 0.9131
38 5V7 0.9130
39 55D 0.9125
40 C2Y 0.9114
41 S0I 0.9112
42 8XQ 0.9111
43 IAC 0.9109
44 SLY 0.9106
45 5OF 0.9101
46 92P 0.9100
47 7FF 0.9097
48 LZ2 0.9096
49 ZIP 0.9095
50 7MX 0.9090
51 PW1 0.9090
52 57O 0.9083
53 L21 0.9082
54 VYM 0.9082
55 VM1 0.9081
56 QUB 0.9080
57 FUZ 0.9078
58 M5H 0.9077
59 MHK 0.9076
60 EGR 0.9075
61 LLG 0.9074
62 ALN 0.9074
63 NLA 0.9072
64 CKU 0.9071
65 IBC 0.9066
66 EXL 0.9065
67 512 0.9064
68 NVU 0.9064
69 2GQ 0.9059
70 IOS 0.9055
71 ELH 0.9041
72 5JT 0.9041
73 S8D 0.9040
74 BY5 0.9039
75 61M 0.9038
76 N7I 0.9038
77 DTR 0.9035
78 25O 0.9031
79 TSS 0.9028
80 G1P 0.9028
81 4A1 0.9027
82 AYS 0.9025
83 505 0.9021
84 O2Y 0.9018
85 I59 0.9018
86 ZYW 0.9016
87 C0W 0.9012
88 GZV 0.9008
89 6DP 0.9008
90 JYW 0.9007
91 5WU 0.8998
92 ZYV 0.8998
93 M02 0.8997
94 3IL 0.8996
95 HPT 0.8989
96 DNC 0.8988
97 JTH 0.8986
98 APS 0.8982
99 KFN 0.8980
100 F06 0.8980
101 W8G 0.8980
102 1X7 0.8979
103 JXK 0.8978
104 M9N 0.8977
105 I2E 0.8974
106 2ZQ 0.8974
107 6HP 0.8971
108 Q5M 0.8971
109 9UL 0.8965
110 96Z 0.8964
111 G6P 0.8964
112 CKA 0.8960
113 3RI 0.8960
114 B23 0.8959
115 KLK 0.8955
116 ARP 0.8955
117 BB4 0.8952
118 LTN 0.8949
119 6XI 0.8948
120 JYK 0.8947
121 AOJ 0.8945
122 2UZ 0.8943
123 CR1 0.8941
124 AC2 0.8941
125 OA3 0.8941
126 QM1 0.8939
127 EV3 0.8938
128 JY2 0.8937
129 FXH 0.8937
130 7ZL 0.8937
131 5NS 0.8937
132 L07 0.8936
133 RVE 0.8934
134 PRZ 0.8933
135 8RK 0.8933
136 KF5 0.8933
137 78P 0.8932
138 TXW 0.8931
139 4KL 0.8931
140 IBM 0.8930
141 AKD 0.8930
142 FNA 0.8930
143 D1Y 0.8926
144 6VD 0.8925
145 OSB 0.8925
146 LL1 0.8924
147 GXG 0.8922
148 MQB 0.8918
149 AJD 0.8917
150 EVO 0.8917
151 TLM 0.8917
152 QZ8 0.8916
153 9KH 0.8913
154 AM1 0.8911
155 JYT 0.8911
156 MD6 0.8910
157 S3B 0.8910
158 BPY 0.8910
159 NBG 0.8909
160 UAN 0.8909
161 S3C 0.8908
162 NIP 0.8907
163 ETV 0.8906
164 VXX 0.8906
165 8NX 0.8906
166 67X 0.8904
167 B21 0.8904
168 JHY 0.8902
169 ONZ 0.8900
170 4Z9 0.8899
171 H7S 0.8899
172 NBV 0.8899
173 23J 0.8897
174 HA6 0.8894
175 2J9 0.8894
176 CUH 0.8893
177 5NE 0.8893
178 R9G 0.8891
179 SYR 0.8885
180 0LH 0.8884
181 H7Y 0.8884
182 3Y7 0.8881
183 M01 0.8881
184 S7B 0.8879
185 GPM 0.8879
186 LP8 0.8878
187 P7Y 0.8878
188 K3Q 0.8878
189 T6Z 0.8875
190 0FK 0.8875
191 PVQ 0.8871
192 1X8 0.8871
193 MBP 0.8866
194 3VW 0.8866
195 9E3 0.8865
196 B4O 0.8864
197 XG1 0.8864
198 KED 0.8864
199 F5C 0.8858
200 61O 0.8856
201 5PX 0.8856
202 JXT 0.8855
203 CTE 0.8853
204 NPL 0.8851
205 MNP 0.8851
206 5E4 0.8851
207 PLP 0.8850
208 PXP 0.8847
209 DBQ 0.8847
210 CLU 0.8847
211 87L 0.8847
212 AIN 0.8844
213 STT 0.8844
214 1A7 0.8843
215 DXK 0.8843
216 NAG 0.8843
217 PVK 0.8842
218 OUB 0.8842
219 BG6 0.8842
220 5WM 0.8840
221 GN6 0.8840
222 2SX 0.8838
223 RD4 0.8838
224 RK4 0.8835
225 5F5 0.8834
226 JXZ 0.8834
227 GXD 0.8832
228 YO5 0.8832
229 C09 0.8832
230 XI7 0.8830
231 M4B 0.8828
232 49N 0.8825
233 JAK 0.8821
234 3N4 0.8819
235 OKM 0.8818
236 DNA 0.8818
237 TQL 0.8814
238 I4D 0.8813
239 2LX 0.8812
240 89J 0.8810
241 HVE 0.8808
242 CPW 0.8807
243 FER 0.8807
244 SLC 0.8805
245 ZON 0.8804
246 9UG 0.8804
247 YTX 0.8802
248 6PB 0.8801
249 XQI 0.8800
250 3TC 0.8799
251 BQ5 0.8798
252 GL1 0.8797
253 XQK 0.8797
254 H35 0.8795
255 4R1 0.8795
256 JV4 0.8795
257 8WZ 0.8794
258 CSN 0.8793
259 DHY 0.8793
260 JD7 0.8792
261 FF2 0.8791
262 EWG 0.8790
263 M5N 0.8790
264 ASE 0.8788
265 2VQ 0.8787
266 GP1 0.8787
267 BZQ 0.8786
268 OA1 0.8785
269 F95 0.8783
270 C9M 0.8782
271 96U 0.8781
272 M0Q 0.8781
273 AX3 0.8781
274 X0T 0.8780
275 DTE 0.8780
276 15N 0.8780
277 3LJ 0.8779
278 2O6 0.8778
279 28N 0.8776
280 KG1 0.8771
281 MZM 0.8771
282 GFP 0.8770
283 PMP 0.8770
284 MYI 0.8769
285 4I8 0.8767
286 30G 0.8764
287 091 0.8764
288 FPL 0.8763
289 D80 0.8761
290 EQA 0.8759
291 BDI 0.8759
292 OTD 0.8758
293 F34 0.8757
294 EV2 0.8756
295 UFO 0.8755
296 MFZ 0.8755
297 HLZ 0.8753
298 GO8 0.8750
299 0F9 0.8750
300 ALE 0.8750
301 TZM 0.8750
302 PYU 0.8749
303 CHQ 0.8749
304 7VS 0.8748
305 HA5 0.8747
306 ONR 0.8743
307 NGT 0.8739
308 9VZ 0.8739
309 7M6 0.8738
310 MJ5 0.8737
311 ZEA 0.8736
312 GRX 0.8735
313 OX2 0.8733
314 IPD 0.8732
315 A6H 0.8729
316 M6D 0.8728
317 CIT 0.8727
318 1FF 0.8727
319 AVA 0.8727
320 MEX 0.8726
321 12R 0.8725
322 DHC 0.8724
323 S0G 0.8724
324 FBG 0.8724
325 NQH 0.8723
326 AVO 0.8723
327 W22 0.8721
328 0OL 0.8719
329 SG2 0.8719
330 TOM 0.8718
331 X6P 0.8717
332 2UD 0.8717
333 5WY 0.8715
334 M6P 0.8714
335 ICO 0.8713
336 IPT 0.8713
337 DNF 0.8711
338 1Z8 0.8707
339 CH8 0.8707
340 GI4 0.8706
341 A1Y 0.8706
342 P0P 0.8705
343 HNQ 0.8703
344 CFA 0.8699
345 P9I 0.8691
346 4MX 0.8691
347 6Q3 0.8689
348 0UT 0.8689
349 A4V 0.8686
350 E9S 0.8685
351 7VF 0.8685
352 M0W 0.8685
353 977 0.8685
354 FC3 0.8683
355 5TO 0.8680
356 QIF 0.8678
357 TLF 0.8678
358 1VQ 0.8676
359 5V5 0.8676
360 QBM 0.8674
361 GC3 0.8673
362 64F 0.8673
363 RKV 0.8673
364 8OB 0.8671
365 MUR 0.8671
366 JXW 0.8670
367 B2Y 0.8669
368 D87 0.8668
369 5WS 0.8668
370 F40 0.8668
371 7ZC 0.8667
372 E7R 0.8667
373 HBI 0.8667
374 GLP 0.8665
375 NCV 0.8662
376 B41 0.8659
377 3R6 0.8658
378 EBQ 0.8656
379 TU0 0.8655
380 363 0.8654
381 U7E 0.8653
382 MMS 0.8651
383 C0H 0.8650
384 AZY 0.8649
385 3SU 0.8646
386 BDP 0.8646
387 BIO 0.8641
388 KP2 0.8639
389 2JX 0.8638
390 X8Z 0.8638
391 EMZ 0.8635
392 M1H 0.8635
393 BPS 0.8635
394 MW5 0.8631
395 KWQ 0.8631
396 6ZW 0.8628
397 AKH 0.8627
398 0Q2 0.8627
399 LZB 0.8626
400 9ZE 0.8626
401 8G0 0.8625
402 5OO 0.8624
403 NHT 0.8624
404 PLR 0.8623
405 CG8 0.8622
406 0GY 0.8621
407 DCN 0.8620
408 DEE 0.8619
409 8OE 0.8619
410 GZ2 0.8619
411 HSX 0.8618
412 TNX 0.8613
413 U1K 0.8613
414 6J3 0.8612
415 M5E 0.8612
416 JXQ 0.8612
417 KOM 0.8609
418 JB8 0.8607
419 2CZ 0.8605
420 F69 0.8605
421 PRO GLY 0.8603
422 H4B 0.8602
423 MS0 0.8597
424 LQG 0.8595
425 N2I 0.8595
426 N3W 0.8593
427 JF2 0.8587
428 EXD 0.8584
429 MUX 0.8582
430 1AL 0.8581
431 DBJ 0.8581
432 A0O 0.8576
433 CCV 0.8572
434 42C 0.8572
435 H5B 0.8571
436 A3Q 0.8570
437 BM3 0.8568
438 ML1 0.8558
439 K3Y 0.8555
440 GI1 0.8553
441 LDP 0.8553
442 X1P 0.8547
443 Q6T 0.8547
444 7L4 0.8540
445 NIG 0.8539
446 GCB 0.8538
447 DBS 0.8535
448 THM 0.8535
449 68A 0.8518
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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