Receptor
PDB id Resolution Class Description Source Keywords
2a1h 1.8 Å EC: 2.6.1.42 X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAI AMINOTRANSFERASE (BCATM) COMPLEXED WITH GABAPENTIN HOMO SAPIENS FOLD TYPE IV 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
ACY B:1001;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
GBN A:502;
B:501;
Valid;
Valid;
none;
none;
Ki = 65.4 mM
171.237 C9 H17 N O2 C1CCC...
PLP A:400;
B:400;
Part of Protein;
Part of Protein;
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
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: GBN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GBN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GBN; Similar ligands found: 356
No: Ligand Similarity coefficient
1 CCB 0.9407
2 FLC 0.9307
3 8OZ 0.9291
4 SMN 0.9290
5 CIT 0.9289
6 9RW 0.9274
7 FA1 0.9247
8 0OC 0.9189
9 173 0.9170
10 ICT 0.9162
11 HIS 0.9161
12 MNN 0.9126
13 PPY 0.9104
14 7Q1 0.9103
15 23J 0.9102
16 LFC 0.9099
17 RAT 0.9093
18 JRB 0.9092
19 92K 0.9091
20 97T 0.9087
21 JF6 0.9082
22 TLA 0.9081
23 NCD 0.9080
24 Q03 0.9080
25 RNT 0.9072
26 1DJ 0.9071
27 5XB 0.9061
28 C5A 0.9052
29 RNS 0.9050
30 HHH 0.9050
31 RUY 0.9046
32 52C 0.9044
33 NFQ 0.9042
34 GVG 0.9034
35 6JN 0.9029
36 269 0.9027
37 PMF 0.9025
38 MXN 0.9021
39 J9Q 0.9020
40 LNO 0.9019
41 9RH 0.9015
42 8EZ 0.9010
43 FA3 0.9010
44 FEH 0.9007
45 TT4 0.9001
46 NCT 0.9000
47 F69 0.8995
48 791 0.8990
49 7QS 0.8985
50 DYT 0.8984
51 QIC 0.8983
52 Z5P 0.8980
53 K7M 0.8978
54 A9P 0.8978
55 TRC 0.8975
56 MAH 0.8975
57 A29 0.8973
58 RMN 0.8970
59 3AL 0.8964
60 3CR 0.8961
61 A09 0.8961
62 KDG 0.8958
63 SYM 0.8958
64 DAL DAL 0.8957
65 1XA 0.8957
66 256 0.8955
67 8EW 0.8954
68 Q02 0.8949
69 HCI 0.8947
70 3MF 0.8943
71 TAR 0.8942
72 GRO 0.8941
73 SOR 0.8940
74 BHO 0.8938
75 4RW 0.8930
76 DPN 0.8928
77 AHB 0.8920
78 M72 0.8914
79 152 0.8911
80 4P5 0.8910
81 SRT 0.8908
82 2FT 0.8907
83 FOC 0.8904
84 TIU 0.8903
85 ZXD 0.8903
86 DHS 0.8902
87 DS0 0.8901
88 GCO 0.8897
89 4WL 0.8896
90 SYC 0.8893
91 MLT 0.8889
92 AL0 0.8888
93 7N0 0.8886
94 K6H 0.8882
95 6XI 0.8882
96 2PG 0.8881
97 GLO 0.8880
98 PHU 0.8880
99 7A2 0.8878
100 ROR 0.8877
101 GLN 0.8876
102 BNL 0.8876
103 LMR 0.8876
104 M4T 0.8874
105 IFL 0.8872
106 M5E 0.8869
107 XUL 0.8869
108 FUD 0.8868
109 AKG 0.8867
110 HL5 0.8861
111 HPS 0.8859
112 OEM 0.8853
113 PHE 0.8851
114 TPO 0.8850
115 M74 0.8850
116 4VY 0.8850
117 QUS 0.8848
118 LEU 0.8847
119 5HY 0.8846
120 DHB 0.8846
121 2AL 0.8845
122 CS2 0.8844
123 ASP 0.8843
124 DC5 0.8841
125 QMP 0.8836
126 L13 0.8828
127 AOS 0.8826
128 7A3 0.8825
129 CLT 0.8825
130 2AS 0.8823
131 DQA 0.8823
132 2HO 0.8821
133 OGA 0.8820
134 2TQ 0.8820
135 1WC 0.8818
136 GZQ 0.8816
137 TZL 0.8816
138 TYL 0.8816
139 0HO 0.8813
140 4NG 0.8811
141 JYD 0.8811
142 MTL 0.8811
143 1AL 0.8810
144 DOB 0.8810
145 CFI 0.8807
146 MUC 0.8806
147 FBM 0.8805
148 SDD 0.8802
149 INO 0.8802
150 URS 0.8801
151 4PN 0.8801
152 6NT 0.8797
153 M3H 0.8795
154 BZ2 0.8791
155 DMJ 0.8788
156 41K 0.8788
157 FA0 0.8788
158 OMD 0.8785
159 XSP 0.8784
160 XQB 0.8784
161 A9O 0.8784
162 PSJ 0.8783
163 MEV 0.8783
164 98J 0.8783
165 CXP 0.8782
166 JZA 0.8781
167 0QW 0.8780
168 PRZ 0.8780
169 MLE 0.8779
170 BPS 0.8777
171 SF9 0.8775
172 GAL 0.8774
173 ICO 0.8774
174 CHB 0.8773
175 PIM 0.8773
176 DGL 0.8772
177 ASN 0.8771
178 46P 0.8771
179 ISZ 0.8768
180 J9T 0.8768
181 XIY 0.8766
182 0V5 0.8764
183 XYH 0.8762
184 2ZM 0.8761
185 ICF 0.8761
186 GLU 0.8760
187 B2Y 0.8760
188 SOL 0.8760
189 PBA 0.8755
190 PZI 0.8755
191 XLS 0.8753
192 IPM 0.8752
193 CH9 0.8751
194 X8Z 0.8748
195 93K 0.8747
196 3BU 0.8745
197 MNM 0.8745
198 HQJ 0.8743
199 MSR 0.8741
200 4NC 0.8739
201 BDP 0.8739
202 4ZA 0.8739
203 HBU 0.8738
204 QY9 0.8738
205 7UC 0.8737
206 XYL 0.8736
207 263 0.8735
208 HF2 0.8735
209 5CU 0.8735
210 3A9 0.8735
211 FSG 0.8734
212 3PG 0.8734
213 3YP 0.8733
214 AOT 0.8733
215 0HN 0.8732
216 AHR 0.8732
217 1F1 0.8731
218 I38 0.8730
219 BNF 0.8729
220 PIY 0.8729
221 PAC 0.8728
222 MFU 0.8726
223 HIO 0.8725
224 GLA 0.8725
225 CXF 0.8725
226 B85 0.8724
227 SAF 0.8722
228 SEP 0.8721
229 DHI 0.8714
230 COI 0.8713
231 HDL 0.8710
232 4M0 0.8707
233 PO6 0.8706
234 PEP 0.8705
235 ESP 0.8705
236 3NY 0.8704
237 SVD 0.8703
238 9SE 0.8703
239 FCR 0.8703
240 ABI 0.8702
241 5RN 0.8702
242 NIZ 0.8702
243 KTA 0.8697
244 MYJ 0.8697
245 8VN 0.8697
246 SWA 0.8696
247 QDK 0.8696
248 R1P 0.8694
249 BCK 0.8693
250 LNR 0.8693
251 FK8 0.8692
252 QBS 0.8691
253 HYA 0.8690
254 MES 0.8689
255 RBL 0.8689
256 BHA 0.8688
257 I4B 0.8684
258 OAF 0.8683
259 5VL 0.8683
260 9TW 0.8683
261 PSV 0.8683
262 069 0.8681
263 QSB 0.8680
264 FF3 0.8680
265 GIV 0.8679
266 P9P 0.8679
267 6FZ 0.8677
268 4P0 0.8676
269 DIG 0.8674
270 2H5 0.8668
271 F9P 0.8668
272 T9G 0.8662
273 PJW 0.8660
274 OAA 0.8660
275 HFA 0.8659
276 AVJ 0.8656
277 N4B 0.8656
278 TSU 0.8656
279 HDH 0.8655
280 DII 0.8653
281 RB0 0.8653
282 1U5 0.8653
283 GGL 0.8652
284 60Q 0.8651
285 GLY ASP 0.8649
286 AVI 0.8649
287 ISD 0.8648
288 ASC 0.8647
289 GTC 0.8646
290 XEN 0.8645
291 GJZ 0.8643
292 PLU 0.8640
293 56D 0.8639
294 BGC 0.8636
295 3HP 0.8634
296 449 0.8634
297 Z6J 0.8633
298 H62 0.8632
299 PMB 0.8631
300 4HP 0.8627
301 R20 0.8627
302 H76 0.8627
303 NNO 0.8627
304 15N 0.8625
305 S2G 0.8623
306 5QY 0.8622
307 SQ4 0.8618
308 2C2 0.8617
309 KJM 0.8615
310 I1E 0.8612
311 TPA 0.8610
312 GCU 0.8609
313 2CO 0.8605
314 CPZ 0.8605
315 ORN 0.8604
316 95Z 0.8604
317 TIH 0.8604
318 3MV 0.8602
319 L99 0.8602
320 GXL 0.8599
321 264 0.8598
322 PAF 0.8597
323 DHK 0.8595
324 2B4 0.8595
325 61O 0.8590
326 HQ9 0.8590
327 2FY 0.8588
328 5NU 0.8588
329 4JT 0.8584
330 34V 0.8584
331 3C7 0.8582
332 3SL 0.8582
333 FHB 0.8580
334 5NI 0.8578
335 TAG 0.8577
336 IXW 0.8576
337 TTL 0.8575
338 6CS 0.8574
339 M2K 0.8568
340 SQ7 0.8567
341 8WQ 0.8567
342 4CS 0.8565
343 HY1 0.8565
344 JLZ 0.8565
345 DPF 0.8563
346 EDR 0.8563
347 XX2 0.8561
348 EKZ 0.8558
349 3HM 0.8555
350 EHM 0.8545
351 SF6 0.8544
352 0LH 0.8540
353 SNE 0.8537
354 DMV 0.8537
355 RIB 0.8524
356 PEQ 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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