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 COMPLEX WITH R-3-(HEXADECANOYLAMINO)-4- ( TRIMETHYLAZANIUMYL)BUTANOATE RATTUS NORVEGICUS TRANSFERASE ACYLTRANSFERASE MITOCHONDRIAL PROTEIN ACETYLATION FATTY ACID METABOLISM INNER MEMBRANE LIPID METABOLISM MEMBRANE MITOCHONDRION TRANSIT PEPTIDE TRANSPORT TRANSFERASE 04-MAI-06 R
Ref.: CARNITINE PALMITOYLTRANSFERASE 2: ANALYSIS OF MEMBRANE ASSOCIATION AND COMPLEX STRUCTURE WITH A SUBSTRATE ANALOG. 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 COMPLEX WITH R-3-(HEXADECANOYLAMINO)-4- ( TRIMETHYLAZANIUMYL)BUTANOATE RATTUS NORVEGICUS TRANSFERASE ACYLTRANSFERASE MITOCHONDRIAL PROTEIN ACETYLATION FATTY ACID METABOLISM INNER MEMBRANE LIPID METABOLISM MEMBRANE MITOCHONDRION TRANSIT PEPTIDE TRANSPORT TRANSFERASE 04-MAI-06 R
Ref.: CARNITINE PALMITOYLTRANSFERASE 2: ANALYSIS OF MEMBRANE ASSOCIATION AND COMPLEX STRUCTURE WITH A SUBSTRATE ANALOG. 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: 168
This union binding pocket(no: 1) in the query (biounit: 2rcu.bio2) has 52 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MRH Q9Z 0.02164 0.43332 0.918836
2 4ZLA BES 0.02175 0.42207 1.59363
3 3L9W FMN 0.04958 0.40053 1.69492
4 3M8U GDS 0.006072 0.42696 1.91571
5 5X7Q GLC GLC 0.03034 0.40387 1.99081
6 3GGF GVD 0.04989 0.40332 1.99336
7 4JWH SAH 0.02156 0.40727 2.23642
8 2GVJ DGB 0.01247 0.42132 2.24033
9 4WOE ADP 0.02705 0.43409 2.29709
10 5FPE 3TR 0.01688 0.45371 2.32558
11 4ZTD ALA GLY ALA GLY ALA 0.01468 0.44659 2.37154
12 2GN3 MMA 0.03379 0.40112 2.38095
13 4FFG 0U8 0.03753 0.42395 2.43902
14 1WPY BTN 0.007714 0.41438 2.55319
15 5LUN OGA 0.009546 0.4485 2.55682
16 4L9I 8PR 0.03472 0.40845 2.57937
17 1I1E DM2 0.03149 0.42829 2.60337
18 3R6K FUC GAL GLA 0.03345 0.43027 2.62295
19 5JJU AMP 0.01558 0.4332 2.64706
20 4LJ9 ACP 0.04543 0.41189 2.65487
21 4A91 GLU 0.04373 0.40468 2.68456
22 5W4W 9WG 0.01649 0.40495 2.71903
23 2IVD ACJ 0.01864 0.42909 2.71967
24 2NSX IFM 0.0332 0.41583 2.8169
25 4FCW ADP 0.02629 0.42481 2.89389
26 4YVN EBS 0.01353 0.45184 2.92398
27 5U3F 7TS 0.0282 0.4018 2.98913
28 5J75 6GQ 0.02989 0.41491 3.0303
29 4ZSD 7I6 0.0403 0.40515 3.04878
30 2ZBA COA 0.0005034 0.49613 3.05011
31 4IEN GDP 0.00666 0.44466 3.06748
32 4DS0 A2G GAL NAG FUC 0.04274 0.41998 3.06748
33 4PW3 MSS 0.02878 0.404 3.25203
34 1YKD CMP 0.0388 0.40311 3.26633
35 4XTX 590 0.01149 0.40022 3.33333
36 3ZG6 APR 0.02392 0.40516 3.37838
37 3HCH RSM 0.04339 0.42207 3.42466
38 2PNC CLU 0.02181 0.44066 3.52221
39 4EMV 0R9 0.02336 0.41114 3.53982
40 1RDL MMA 0.0422 0.40407 3.53982
41 3H0L ADP 0.02676 0.42822 3.55649
42 5CPR 539 0.03653 0.42072 3.73134
43 1OFL NGK GCD 0.001437 0.5005 3.7422
44 3SAO DBH 0.003167 0.47896 3.75
45 1OJZ NAD 0.006365 0.44199 3.77358
46 1JJ7 ADP 0.02831 0.42761 3.84615
47 1YFS ALA 0.03554 0.42816 3.87097
48 1OBD AMP 0.03485 0.40586 3.92157
49 5KJW 53C 0.000703 0.52325 3.98126
50 2AZ5 307 0.02393 0.41357 4.05405
51 1YQC GLV 0.03798 0.42016 4.11765
52 2X0K PPV 0.04359 0.41585 4.14201
53 4RDN 6MD 0.02162 0.43876 4.19162
54 4D3F NAP 0.0253 0.40147 4.19355
55 4MOB ADP 0.0003854 0.54127 4.21687
56 2GQS C2R 0.01786 0.42648 4.21941
57 2OFE NAG 0.04296 0.41956 4.22535
58 3W9K MYR 0.03987 0.40841 4.31655
59 2OS2 OGA 0.01622 0.44747 4.46194
60 1UYY BGC BGC 0.003355 0.48308 4.58015
61 5KJU 6TO 0.01856 0.4131 4.61894
62 3QSB 743 0.02189 0.4291 4.64481
63 1RYD GLC 0.005433 0.47764 4.65116
64 2RKV COA 0.0002581 0.45816 4.65632
65 2RKV ZBA 0.0004463 0.44099 4.65632
66 3SJK LYS PRO VAL LEU ARG THR ALA 0.01409 0.45282 4.73684
67 2QHV OC9 0.004845 0.46904 4.7619
68 1P77 ATR 0.04016 0.42227 4.77941
69 4DXD 9PC 0.01341 0.41982 4.79798
70 4PKG ATP 0.02771 0.40479 4.83871
71 1QKQ MAN 0.001313 0.51002 4.92958
72 4G86 BNT 0.04153 0.4082 4.92958
73 4WCX MET 0.002067 0.50315 5
74 3NKS ACJ 0.0401 0.40526 5.03145
75 4X6I 3Y1 0.02072 0.41082 5.11628
76 4DR9 BB2 0.02151 0.41901 5.20833
77 2WZ5 MET 0.0001062 0.54015 5.22876
78 1R6U TYM 0.01844 0.4028 5.26316
79 2WZM NA7 0.0365 0.40167 5.30035
80 3MWL 8OX 0.04704 0.41834 5.31401
81 5HWV MBN 0.0344 0.42611 5.38462
82 4DXG NDG FUC SIA GAL 0.02809 0.42614 5.39216
83 3WWX DIA 0.02815 0.44 5.44413
84 1SBR VIB 0.009775 0.457 5.5
85 3TAY MN0 0.01245 0.41036 5.52147
86 2GTF P1R 0.001157 0.47194 5.55556
87 3EFS BTN 0.004231 0.44706 5.5794
88 5UDS ATP 0.0237 0.42724 5.59441
89 2AIQ BEN 0.008579 0.46019 5.62771
90 4TTB FMN 0.04449 0.40013 5.66038
91 3IWJ NAD 0.03546 0.40507 5.76541
92 5LKC FUC GLA A2G 0.02648 0.4364 5.84416
93 2DXU BT5 0.00729 0.40604 5.95745
94 3JQ3 ADP 0.01589 0.4366 6.01093
95 2QGI UDP 0.01502 0.45001 6.04839
96 4DSU BZI 0.0004988 0.53441 6.34921
97 1UWC FER 0.04282 0.40995 6.51341
98 1HXD BTN 0.007542 0.43169 6.54206
99 4PW9 MSS 0.02883 0.40135 6.60377
100 1GZF ADP 0.04157 0.40161 6.63507
101 1I7M CG 0.02217 0.43275 6.74157
102 1VMK GUN 0.02178 0.439 6.85921
103 3FGZ BEF 0.008437 0.44991 7.03125
104 1KGI T4A 0.001754 0.45114 7.08661
105 1KDK DHT 0.008637 0.4229 7.34463
106 3E0M SER HIS MET ALA GLU ILE 0.04104 0.4179 7.34824
107 3GYQ SAM 0.03042 0.40555 7.35294
108 4RYV ZEA 0.006421 0.45773 7.74194
109 4ONT SIA GAL BGC 0.01546 0.44466 7.75194
110 4O9S 2RY 0.01231 0.40809 7.90698
111 3QX9 ATP 0.03137 0.43058 7.97101
112 2FF6 ATP 0.03192 0.40183 8
113 2W5P CL8 0.01191 0.45131 8.05369
114 2VZ6 FEF 0.04983 0.40643 8.30671
115 2YKL NLD 0.0301 0.41809 8.49057
116 4ZTE 4RL 0.01957 0.41488 8.53081
117 4FE2 AIR 0.009917 0.44761 8.62745
118 3QXV MTX 0.02597 0.41181 8.73016
119 5TVA COA 0.009315 0.43734 8.75
120 5TVA AMP 0.0246 0.42273 8.75
121 5TV6 PML 0.04787 0.41791 8.75
122 2QHS OCA 0.004937 0.46384 8.86076
123 5D9G GLU ASN LEU TYR PHE GLN 0.01356 0.44452 8.94309
124 2A9K NAD 0.0148 0.41492 8.96861
125 3L8G GMB 0.02991 0.42957 9.09091
126 2E1T MLC 0.00182 0.45378 9.2511
127 3ACL 3F1 0.007469 0.44216 9.45946
128 2VDF OCT 0.0005108 0.46186 9.48617
129 2G30 ALA ALA PHE 0.0001467 0.54445 10.0775
130 1GMN IDS SGN IDS SGN IDS 0.03048 0.42797 10.3825
131 4DQ2 BTX 0.003262 0.42502 10.6707
132 1PVC ILE SER GLU VAL 0.001579 0.47927 10.7011
133 2FKA BEF 0.005247 0.47712 11.6279
134 5CLO NS8 0.0232 0.43696 11.8644
135 1WAP TRP 0.02791 0.41646 12
136 4IF4 BEF 0.01878 0.44098 12.0192
137 3ZZS TRP 0.03954 0.40859 12.3077
138 2CJU PHX 0.04576 0.41812 12.3967
139 3CBC DBS 0.01842 0.44899 12.6263
140 4V03 ADP 0.03972 0.40849 12.8405
141 1L5Y BEF 0.006091 0.47286 12.9032
142 4PKI ATP 0.02851 0.40419 12.963
143 1GT4 UNA 0.03822 0.40632 13.2075
144 5H2U 1N1 0.02738 0.41067 13.4831
145 5H9Q TD2 0.02545 0.40755 13.5484
146 5FUI APY 0.00001151 0.63108 13.6364
147 3RF4 FUN 0.009852 0.45681 13.7931
148 2GUD BMA 0.03448 0.40564 14.7541
149 4Z9D NAD 0.02016 0.41138 14.8571
150 5DYO FLU 0.02837 0.43292 15.0943
151 4NFE BEN 0.0203 0.44102 15.1899
152 1VKF CIT 0.03553 0.42407 15.9574
153 2BVE PH5 0.03429 0.43516 15.9664
154 5J8O 6GZ 0.007751 0.44135 16.129
155 2XG5 EC2 0.006993 0.46338 16.185
156 2XG5 EC5 0.006993 0.46338 16.185
157 4RT1 C2E 0.0124 0.43108 16.9643
158 4DC2 ADE 0.02127 0.44028 17.8571
159 5TVF CGQ 0.02622 0.42127 18.8235
160 5XLY C2E 0.01613 0.42206 20.3008
161 2BOS GLA GAL GLC NBU 0.002319 0.49097 20.5882
162 1ZNY GDP 0.01613 0.44475 23.6715
163 3KMT SAH 0.04482 0.40575 28.5714
164 3IWD M2T 0.04476 0.42585 29.0323
165 4Q3F TLA 0.02394 0.4282 29.9145
166 4K55 H6P 0.04123 0.41478 33.0645
167 1XL8 152 0.00000001834 0.78533 45.915
168 1XL8 OCB 0.00000006344 0.664 45.915
Pocket No.: 2; Query (leader) PDB : 2RCU; Ligand: BUJ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2rcu.bio2) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2RCU; Ligand: BUJ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2RCU; Ligand: BUJ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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