Receptor
PDB id Resolution Class Description Source Keywords
2HG8 1.8 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF CYS315ALA MUTANT OF HUMAN MITOCHONDRIAL CHAIN AMINOTRANSFERASE COMPLEXED WITH ITS SUBSTRATE MIMIC, L EUCINE. HOMO SAPIENS D-AMINOACID AMINOTRANSFERASE-LIKE PLP-DEPENDENT ENZYMES TRA
Ref.: HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE STRUCTURAL ROLE OF THE CXXC CENTER IN CATALYSIS. J.BIOL.CHEM. V. 281 39660 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:1001;
 Invalid;
 none;
 submit data
60.052 C2 H4 O2 CC(=O...
MLE A:1414;
A:2414;
 Valid;
Valid;
 none;
none;
 submit data
145.199 C7 H15 N O2 CC(C)...
PLP A:400;
B:401;
 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
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: MLE; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MLE 1 1
2 OEM 0.592593 0.666667
3 LEU 0.448276 0.84
Similar Ligands (3D)
Ligand no: 1; Ligand: MLE; Similar ligands found: 319
No: Ligand Similarity coefficient
1 ASN 0.9602
2 ASP 0.9578
3 2PG 0.9577
4 LMR 0.9553
5 JYD 0.9525
6 CIZ 0.9495
7 DGL 0.9481
8 COI 0.9473
9 GLU 0.9448
10 OAA 0.9442
11 CDV 0.9426
12 CMS 0.9424
13 PZI 0.9409
14 NFQ 0.9405
15 XSP 0.9384
16 40E 0.9367
17 DYA 0.9346
18 ONL 0.9327
19 ORN 0.9317
20 MLT 0.9316
21 3PG 0.9268
22 ITN 0.9262
23 GLN 0.9244
24 DCL 0.9243
25 IOM 0.9234
26 SRT 0.9220
27 3SL 0.9210
28 2IT 0.9209
29 SC2 0.9205
30 NVA 0.9201
31 AL0 0.9196
32 HCS 0.9182
33 98J 0.9181
34 BNS 0.9166
35 R67 0.9165
36 HSE 0.9164
37 CRN 0.9162
38 PEP 0.9156
39 SIF 0.9156
40 MET 0.9152
41 RIB 0.9142
42 AKG 0.9127
43 6JN 0.9126
44 51F 0.9121
45 GZ3 0.9112
46 TAR 0.9112
47 DAB 0.9106
48 9ON 0.9100
49 SPV 0.9100
50 8EW 0.9096
51 VPR 0.9094
52 MSE 0.9091
53 PPR 0.9091
54 HL5 0.9090
55 HIS 0.9090
56 7N0 0.9090
57 TIH 0.9083
58 DYT 0.9082
59 IP0 0.9082
60 IPM 0.9079
61 0V5 0.9079
62 2EH 0.9067
63 SKG 0.9064
64 5AC 0.9063
65 2AS 0.9059
66 PLU 0.9057
67 DOR 0.9052
68 3OC 0.9050
69 THE 0.9045
70 3MV 0.9042
71 G2H 0.9037
72 PEZ 0.9031
73 URQ 0.9027
74 2AL 0.9027
75 3AL 0.9027
76 TRA 0.9026
77 GLY CYS 0.9020
78 GGL 0.9019
79 2CO 0.9019
80 ICF 0.9015
81 3MF 0.9011
82 ORO 0.9008
83 HIO 0.9007
84 9X7 0.8999
85 PEQ 0.8997
86 ILE 0.8995
87 CXF 0.8992
88 BAM 0.8986
89 GJZ 0.8986
90 DGN 0.8980
91 2RH 0.8978
92 DPJ 0.8975
93 NLE 0.8974
94 TEO 0.8971
95 32O 0.8967
96 CCB 0.8967
97 SEP 0.8966
98 IHG 0.8962
99 DAS 0.8960
100 OSE 0.8960
101 CSS 0.8958
102 0OC 0.8951
103 ISZ 0.8942
104 G4D 0.8934
105 TLA 0.8931
106 TZE 0.8928
107 SMN 0.8924
108 4XR 0.8921
109 DAL DAL 0.8918
110 FEH 0.8917
111 DPF 0.8916
112 UGC 0.8915
113 PRZ 0.8915
114 2HG 0.8915
115 2LP 0.8913
116 N8P 0.8906
117 S2G 0.8900
118 AN0 0.8893
119 2TQ 0.8890
120 VAH 0.8888
121 HY3 0.8886
122 KVP 0.8886
123 OGA 0.8884
124 HDA 0.8883
125 BEN 0.8881
126 TRC 0.8880
127 ASC 0.8877
128 MEV 0.8876
129 NCD 0.8872
130 ROR 0.8871
131 1P3 0.8868
132 I1E 0.8867
133 CYS 0.8867
134 34D 0.8862
135 S0H 0.8862
136 5HY 0.8861
137 FP1 0.8859
138 SKM 0.8857
139 C2A 0.8852
140 DHS 0.8850
141 T9G 0.8847
142 MUC 0.8843
143 8GL 0.8843
144 TZL 0.8842
145 FA1 0.8842
146 MED 0.8841
147 R9S 0.8840
148 261 0.8838
149 DHK 0.8837
150 APG 0.8835
151 NXA 0.8835
152 LDU 0.8834
153 KOJ 0.8834
154 PEA 0.8834
155 9YL 0.8833
156 AMC 0.8832
157 D1X 0.8830
158 1AL 0.8829
159 HZP 0.8826
160 GAG 0.8825
161 FLC 0.8825
162 271 0.8824
163 SD4 0.8821
164 CIT 0.8819
165 DII 0.8819
166 MXN 0.8816
167 RB5 0.8813
168 SOL 0.8808
169 8OZ 0.8806
170 7WG 0.8803
171 ATH 0.8802
172 SIN 0.8802
173 JZ7 0.8801
174 K6H 0.8797
175 MYQ 0.8796
176 AS3 0.8795
177 MTL 0.8794
178 EV0 0.8792
179 GYE 0.8787
180 FPK 0.8786
181 4WK 0.8785
182 ICT 0.8785
183 QY9 0.8783
184 54G 0.8781
185 FUD 0.8780
186 XLS 0.8780
187 2DR 0.8779
188 GBN 0.8779
189 AT3 0.8779
190 1LN 0.8778
191 GRO 0.8778
192 EKN 0.8777
193 MRZ 0.8772
194 VAL 0.8770
195 23W 0.8770
196 7A8 0.8769
197 AHR 0.8767
198 53C 0.8767
199 PEL 0.8766
200 YCP 0.8762
201 GLY ALA 0.8760
202 PCA 0.8758
203 IFM 0.8758
204 JZ4 0.8756
205 MNM 0.8754
206 3HB 0.8754
207 SGL 0.8754
208 AHB 0.8749
209 I38 0.8748
210 1DJ 0.8745
211 PAC 0.8745
212 KTA 0.8744
213 URP 0.8743
214 293 0.8742
215 XCZ 0.8741
216 CEE 0.8739
217 TFB 0.8737
218 RMN 0.8736
219 BHO 0.8732
220 LRH 0.8731
221 GTQ 0.8730
222 DLY 0.8729
223 791 0.8728
224 EHM 0.8726
225 HYP 0.8723
226 RBL 0.8723
227 LYS 0.8723
228 5XB 0.8722
229 69O 0.8721
230 4CS 0.8721
231 HGA 0.8719
232 SKJ 0.8719
233 QDK 0.8717
234 PGA 0.8717
235 BSX 0.8716
236 069 0.8715
237 PBE 0.8715
238 PRO 0.8715
239 5RG 0.8714
240 THR 0.8714
241 DIG 0.8711
242 FBW 0.8710
243 60P 0.8708
244 N7P 0.8708
245 I4B 0.8708
246 BGC 0.8707
247 XUL 0.8704
248 F9P 0.8704
249 MNN 0.8702
250 SOR 0.8702
251 XYL 0.8700
252 1SP 0.8699
253 MAE 0.8698
254 R1X 0.8697
255 LYN 0.8697
256 NLP 0.8696
257 ACH 0.8695
258 IZC 0.8695
259 CDT 0.8695
260 5M0 0.8693
261 3HP 0.8693
262 P22 0.8693
263 KDF 0.8691
264 PDC 0.8690
265 8EZ 0.8687
266 95Z 0.8687
267 13P 0.8685
268 GLY PRO 0.8681
269 SYM 0.8680
270 GUA 0.8673
271 AZF 0.8673
272 H76 0.8670
273 HYA 0.8667
274 ZZ3 0.8664
275 8SZ 0.8664
276 AH8 0.8663
277 MPJ 0.8660
278 A13 0.8660
279 KMT 0.8659
280 9X6 0.8659
281 9TZ 0.8657
282 M58 0.8655
283 1AB 0.8655
284 2A7 0.8648
285 GLY LEU 0.8647
286 QSC 0.8645
287 R2B 0.8641
288 PRY 0.8637
289 G3P 0.8636
290 HPV 0.8634
291 AOS 0.8633
292 SNE 0.8633
293 PSV 0.8627
294 QMP 0.8622
295 PBC 0.8619
296 MRY 0.8617
297 152 0.8614
298 MEQ 0.8613
299 AKB 0.8606
300 1SA 0.8603
301 9RW 0.8602
302 2CL 0.8593
303 M44 0.8591
304 BMA 0.8591
305 5MK 0.8590
306 TAG 0.8587
307 RNS 0.8580
308 GV9 0.8576
309 SR1 0.8567
310 Q03 0.8565
311 DMJ 0.8562
312 R9M 0.8560
313 FBU 0.8559
314 B2J 0.8558
315 TZZ 0.8555
316 SS1 0.8553
317 GLY GLY 0.8543
318 MAN 0.8543
319 256 0.8511
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
APoc FAQ
Feedback