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Receptor
PDB id Resolution Class Description Source Keywords
2RCU 1.78 Å EC: 2.3.1.21 CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN WITH R-3-(HEXADECANOYLAMINO)-4-(TRIMETHYLAZANIUMYL)BUTANOAT RATTUS NORVEGICUS TRANSFERASE ACYLTRANSFERASE MITOCHONDRIAL PROTEIN ACETYLAFATTY ACID METABOLISM INNER MEMBRANE LIPID METABOLISM MEMITOCHONDRION TRANSIT PEPTIDE TRANSPORT TRANSFERASE 04-M
Ref.: CARNITINE PALMITOYLTRANSFERASE 2: ANALYSIS OF MEMBR ASSOCIATION AND COMPLEX STRUCTURE WITH A SUBSTRATE FEBS LETT. V. 581 3247 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOG A:1736;
Invalid;
none;
submit data
292.369 C14 H28 O6 CCCCC...
BUJ A:0;
B:0;
Valid;
Valid;
none;
none;
ic50 = 210 nM
398.623 C23 H46 N2 O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RCU 1.78 Å EC: 2.3.1.21 CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN WITH R-3-(HEXADECANOYLAMINO)-4-(TRIMETHYLAZANIUMYL)BUTANOAT RATTUS NORVEGICUS TRANSFERASE ACYLTRANSFERASE MITOCHONDRIAL PROTEIN ACETYLAFATTY ACID METABOLISM INNER MEMBRANE LIPID METABOLISM MEMITOCHONDRION TRANSIT PEPTIDE TRANSPORT TRANSFERASE 04-M
Ref.: CARNITINE PALMITOYLTRANSFERASE 2: ANALYSIS OF MEMBR ASSOCIATION AND COMPLEX STRUCTURE WITH A SUBSTRATE FEBS LETT. V. 581 3247 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
3 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
4 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
5 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
6 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
3 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
4 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
5 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
6 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T7Q - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1T7O - 152 C7 H16 N O3 C[N+](C)(C....
3 1NDI - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2H3U - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2H3W - HC5 C13 H26 N O4 CCCCCC(=O)....
6 1NDF - 152 C7 H16 N O3 C[N+](C)(C....
7 2H3P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2FY3 - CHT C5 H14 N O C[N+](C)(C....
9 2FY4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
12 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
13 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
14 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
15 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
16 1S5O - 152 C7 H16 N O3 C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BUJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BUJ 1 1
2 BUI 0.559322 0.872727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RCU; Ligand: BUJ; Similar sites found with APoc: 253
This union binding pocket(no: 1) in the query (biounit: 2rcu.bio2) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 5MRH Q9Z 0.918836
2 4ZLA BES 1.59363
3 3L9W FMN 1.69492
4 6EGU 43Y 1.88324
5 3M8U GDS 1.91571
6 5X7Q GLC GLC 1.99081
7 3GGF GVD 1.99336
8 3E3U NVC 2.03046
9 5LHT TIH 2.04082
10 5KWW 6YA 2.14395
11 1GZ4 FUM 2.17786
12 5FAL SKT 2.23214
13 5FAL COA 2.23214
14 4JWH SAH 2.23642
15 2GVJ DGB 2.24033
16 4DDY DN6 2.28137
17 4WOE ADP 2.29709
18 5YJS SAL 2.30769
19 5FPE 3TR 2.32558
20 4ZTD ALA GLY ALA GLY ALA 2.37154
21 2GN3 MMA 2.38095
22 4FFG 0U8 2.43902
23 1WPY BTN 2.55319
24 5LUN OGA 2.55682
25 4L9I 8PR 2.57937
26 1F9V ADP 2.59366
27 1I1E DM2 2.60337
28 4BTV RB3 2.61628
29 3R6K FUC GAL GLA 2.62295
30 6GVZ CHO 2.62295
31 5JJU AMP 2.64706
32 4LJ9 ACP 2.65487
33 2II3 CAO 2.67176
34 4A91 GLU 2.68456
35 5W4W 9WG 2.71903
36 2IVD ACJ 2.71967
37 4P86 5GP 2.73224
38 1BW9 PPY 2.80899
39 1C1X HFA 2.8169
40 2NSX IFM 2.8169
41 4MCC 21X 2.84553
42 4FCW ADP 2.89389
43 4RF7 ARG 2.90965
44 4YVN EBS 2.92398
45 4OE4 NAD 2.93103
46 5G48 1FL 2.94118
47 2FT0 ACO 2.97872
48 5U3F 7TS 2.98913
49 5J75 6GQ 3.0303
50 4ZSD 7I6 3.04878
51 2ZBA COA 3.05011
52 4IEN GDP 3.06748
53 4DS0 A2G GAL NAG FUC 3.06748
54 2ZQO NGA 3.07692
55 5TZO 7V7 3.19149
56 2GC0 PAN 3.19149
57 1NLU IVA PHI TYB 3.24324
58 2WLG SOP 3.25581
59 1YKD CMP 3.26633
60 5WA0 MSS 3.28767
61 4YRI 4JH 3.28947
62 4XTX 590 3.33333
63 4TVD BGC 3.36907
64 3ZG6 APR 3.37838
65 6FFI D8B 3.37838
66 5VKM GAL SIA 3.39506
67 3HCH RSM 3.42466
68 2PNC CLU 3.52221
69 6EWZ APC 3.52221
70 2Z3U CRR 3.52941
71 4EMV 0R9 3.53982
72 1RDL MMA 3.53982
73 3H0L ADP 3.55649
74 5CPR 539 3.73134
75 1OFL NGK GCD 3.7422
76 3SAO DBH 3.75
77 3THR C2F 3.75427
78 1OJZ NAD 3.77358
79 1SDW IYT 3.82166
80 6GH9 MIX 3.83562
81 1JJ7 ADP 3.84615
82 1YFS ALA 3.87097
83 1OBD AMP 3.92157
84 5KJW 53C 3.98126
85 2AZ5 307 4.05405
86 1YQC GLV 4.11765
87 2X0K PPV 4.14201
88 3M6P BB2 4.14508
89 4RDN 6MD 4.19162
90 4D3F NAP 4.19355
91 4MOB ADP 4.21687
92 2GQS C2R 4.21941
93 2OFE NAG 4.22535
94 1MWH GTG 4.2879
95 3W9K MYR 4.31655
96 1C4Q GLA GAL BGC 4.34783
97 3G5K BB2 4.37158
98 2OS2 OGA 4.46194
99 6E1Q CFA 4.53782
100 1UYY BGC BGC 4.58015
101 5KJU 6TO 4.61894
102 3QSB 743 4.64481
103 1RYD GLC 4.65116
104 2RKV COA 4.65632
105 2RKV ZBA 4.65632
106 2OJW ADP 4.6875
107 3SJK LYS PRO VAL LEU ARG THR ALA 4.73684
108 2QHV OC9 4.7619
109 1P77 ATR 4.77941
110 4DXD 9PC 4.79798
111 2P5B OGA 4.82955
112 4PKG ATP 4.83871
113 2V5K OXM 4.87805
114 2VJM COA 4.90654
115 1QKQ MAN 4.92958
116 4G86 BNT 4.92958
117 4WCX MET 5
118 3NKS ACJ 5.03145
119 4X6I 3Y1 5.11628
120 4DR9 BB2 5.20833
121 1R6U TYM 5.26316
122 2WZM NA7 5.30035
123 3MWL 8OX 5.31401
124 5HWV MBN 5.38462
125 4DXG NDG FUC SIA GAL 5.39216
126 3WWX DIA 5.44413
127 1SBR VIB 5.5
128 4XDA RIB 5.50162
129 6GW4 CHO 5.53746
130 2GTF P1R 5.55556
131 3EFS BTN 5.5794
132 2AIQ BEN 5.62771
133 3IWJ NAD 5.76541
134 2HJ4 PNZ 5.81717
135 5LKC FUC GLA A2G 5.84416
136 5A04 BGC 5.8997
137 2DXU BT5 5.95745
138 3JQ3 ADP 6.01093
139 2QGI UDP 6.04839
140 2IU8 PLM 6.14973
141 1F5F DHT 6.34146
142 2QPU QPU 6.41975
143 2QPU QPS 6.41975
144 1UWC FER 6.51341
145 1HXD BTN 6.54206
146 2D3N GLC GLC GLC 6.59794
147 4PW9 MSS 6.60377
148 1GZF ADP 6.63507
149 3NC9 TR3 6.70927
150 1I7M CG 6.74157
151 1VMK GUN 6.85921
152 6FA4 D1W 6.93642
153 1MFI FHC 7.01754
154 3FGZ BEF 7.03125
155 1KGI T4A 7.08661
156 1EJB INJ 7.14286
157 1KDK DHT 7.34463
158 3GYQ SAM 7.35294
159 5ZJ5 NAI 7.40741
160 1LSH PLD 7.52351
161 2VL1 GLY GLY 7.59494
162 4RYV ZEA 7.74194
163 4ONT SIA GAL BGC 7.75194
164 3HRD NIO 7.76471
165 4JF5 FLC 7.81893
166 4O9S 2RY 7.90698
167 3QX9 ATP 7.97101
168 5EWK P34 8
169 2FF6 ATP 8
170 5MTE BB2 8.0292
171 2W5P CL8 8.05369
172 2VZ6 FEF 8.30671
173 1R6W 164 8.38509
174 5EJL C2E 8.46774
175 2YKL NLD 8.49057
176 4ZTE 4RL 8.53081
177 1RJW ETF 8.55457
178 4J75 TYM 8.55746
179 4FE2 AIR 8.62745
180 4CNG SAH 8.62745
181 3QXV MTX 8.73016
182 5TVA COA 8.75
183 5TVA AMP 8.75
184 5TV6 PML 8.75
185 2QHS OCA 8.86076
186 5D9G GLU ASN LEU TYR PHE GLN 8.94309
187 2A9K NAD 8.96861
188 3L8G GMB 9.09091
189 3UWB BB2 9.09091
190 2RDE C2E 9.16335
191 5O3Q CMP 9.16667
192 5YSI NCA 9.21053
193 2E1T MLC 9.2511
194 2AGC DAO 9.25926
195 3ACL 3F1 9.45946
196 2VDF OCT 9.48617
197 4BVA NDP 9.55224
198 2G30 ALA ALA PHE 10.0775
199 6E2B PT7 10.5263
200 3GJB AKG 10.6583
201 4DQ2 BTX 10.6707
202 1PVC ILE SER GLU VAL 10.7011
203 1QAW TRP 10.8108
204 1V3S ATP 11.2069
205 2FKA BEF 11.6279
206 5OVK NDP 11.7188
207 5CLO NS8 11.8644
208 1WAP TRP 12
209 4IF4 BEF 12.0192
210 3TTZ 07N 12.1212
211 3ZZS TRP 12.3077
212 2CJU PHX 12.3967
213 3CBC DBS 12.6263
214 4V03 ADP 12.8405
215 3ZZL TRP 12.8571
216 1L5Y BEF 12.9032
217 4PKI ATP 12.963
218 6EHH 2GE 13.0682
219 1GT4 UNA 13.2075
220 6GNO XDI 13.3333
221 5H2U 1N1 13.4831
222 5H9Q TD2 13.5484
223 5FUI APY 13.6364
224 3RF4 FUN 13.7931
225 3ZZQ TRP 13.8462
226 4USI AKG 14.2857
227 2GUC MAN 14.7541
228 2NUO BGC 14.7541
229 2HYQ MAN MAN 14.7541
230 2GUD BMA 14.7541
231 2GUD MAN 14.7541
232 2NU5 NAG 14.7541
233 4Z9D NAD 14.8571
234 5DYO FLU 15.0943
235 4NFE BEN 15.1899
236 1VKF CIT 15.9574
237 2BVE PH5 15.9664
238 2XG5 EC5 16.185
239 2XG5 EC2 16.185
240 4RT1 C2E 16.9643
241 4RD0 GDP 17.1084
242 4DC2 ADE 17.8571
243 5Y4R C2E 18.6207
244 5TVF CGQ 18.8235
245 5XLY C2E 20.3008
246 2BOS GLA GAL GLC NBU 20.5882
247 1ZNY GDP 23.6715
248 3KMT SAH 28.5714
249 3IWD M2T 29.0323
250 5YPU ATP 31.8182
251 4K55 H6P 33.0645
252 1XL8 152 45.915
253 1XL8 OCB 45.915
Pocket No.: 2; Query (leader) PDB : 2RCU; Ligand: BUJ; Similar sites found with APoc: 72
This union binding pocket(no: 2) in the query (biounit: 2rcu.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 6MVU K4V 2.14395
3 4C2C ALA ALA ALA 2.24215
4 3G2Y GF4 2.28137
5 4CJN QNZ 2.29709
6 1YXM ADE 2.31023
7 2GN3 MAN 2.38095
8 2GNB MAN 2.38095
9 6EXF LYS 2.68817
10 4KBA 1QM 2.71903
11 6MJF SAH 2.84974
12 5NE2 DGL 2.8777
13 5IFK HPA 2.88462
14 1Y7P RIP 3.13901
15 1WUU GLA 3.25815
16 1HSL HIS 3.36134
17 2D24 XYS XYS 3.36907
18 2QJT AMP 3.40909
19 1H3F TYE 3.47222
20 5L2R MLA 3.64238
21 3N9R TD3 3.90879
22 4RKX 3S9 4.21456
23 3VSV XYS 4.38871
24 4AKB GAL 4.51128
25 1JAC AMG 4.51128
26 1KUJ MMA 4.51128
27 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 4.5977
28 1KNM LAT 4.61538
29 4LO6 SIA GAL 4.84988
30 5H9Y BGC BGC BGC BGC 4.95496
31 2RBK VN4 4.98084
32 3HUN ZZ7 5.07726
33 4JLZ UTP 5.19126
34 5T8U LPA 5.27778
35 5AHW CMP 5.44218
36 5HV7 RBL 5.50459
37 3AKI AH8 5.55556
38 3IT7 TLA 6.04396
39 4MZQ 1VU 6.25
40 5AYT L6Y 6.28931
41 5OCG 9R5 6.34921
42 4HWT 1B2 6.53753
43 4YEF 4CQ 6.74157
44 4POO SAM 7
45 4MPO AMP 7.18954
46 3JU6 ANP 7.2973
47 1RE0 AFB 7.31707
48 5A7Y SAH 7.37179
49 3ZJX BOG 7.61246
50 3FJG 3PG 8.76494
51 4JAL SAH 8.98204
52 5F7Y GLC GAL NAG GAL FUC A2G 9.16667
53 4FK7 P34 9.60699
54 5T96 79J 9.94152
55 3RK1 ATP 10.5485
56 2J5B TYE 10.6322
57 2HK9 SKM 10.9091
58 6MJ7 ARG 10.9091
59 3QRC SCR 11.465
60 5TQZ GLC 12.6667
61 5F6U 5VK 12.7389
62 1WS1 BB2 13.4615
63 3QDV NDG 14.6853
64 3QDX CBS 14.6853
65 3QDY CBS 14.6853
66 3QDW NDG 14.6853
67 2HYR BGC GLC 14.7541
68 1WS5 MMA 15.0376
69 6DZN AE3 15.4867
70 2BOS GLA GAL GLC 20.5882
71 5YRV 5AD 25.5474
72 6C5F 7L9 29.9145
Pocket No.: 3; Query (leader) PDB : 2RCU; Ligand: BUJ; 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: 2rcu.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2RCU; Ligand: BUJ; 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: 2rcu.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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