Receptor
PDB id Resolution Class Description Source Keywords
1XL8 2.2 Å EC: 2.3.1.137 CRYSTAL STRUCTURE OF MOUSE CARNITINE OCTANOYLTRANSFERASE IN COMPLEX WITH OCTANOYLCARNITINE MUS MUSCULUS CARNITINE OCTANOYLTRANSFERASE OCTANOYLCARNITINE
Ref.: CRYSTAL STRUCTURE OF MOUSE CARNITINE OCTANOYLTRANSFERASE AND MOLECULAR DETERMINANTS OF SUBSTRATE SELECTIVITY. J.BIOL.CHEM. V. 280 738 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
152 A:613;
Valid;
none;
submit data
162.207 C7 H16 N O3 C[N+]...
MPD B:614;
B:615;
B:616;
B:617;
B:618;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
OCB B:613;
Valid;
none;
submit data
288.403 C15 H30 N O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XL8 2.2 Å EC: 2.3.1.137 CRYSTAL STRUCTURE OF MOUSE CARNITINE OCTANOYLTRANSFERASE IN COMPLEX WITH OCTANOYLCARNITINE MUS MUSCULUS CARNITINE OCTANOYLTRANSFERASE OCTANOYLCARNITINE
Ref.: CRYSTAL STRUCTURE OF MOUSE CARNITINE OCTANOYLTRANSFERASE AND MOLECULAR DETERMINANTS OF SUBSTRATE SELECTIVITY. J.BIOL.CHEM. V. 280 738 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XL8 - OCB C15 H30 N O4 CCCCCCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XL8 - OCB C15 H30 N O4 CCCCCCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XL8 - OCB C15 H30 N O4 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 152; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 152 1 1
2 BET 0.461538 0.783784
Ligand no: 2; Ligand: OCB; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 OCB 1 1
2 HC5 0.847826 0.977273
3 6PL 0.438356 0.796296
4 HGX 0.438356 0.796296
5 LIO 0.438356 0.796296
6 PLD 0.438356 0.796296
7 HGP 0.438356 0.796296
8 PC7 0.438356 0.796296
9 PX2 0.41791 0.603774
10 PCF 0.413333 0.788462
11 PC1 0.413333 0.788462
12 MC3 0.413333 0.788462
13 XP5 0.410959 0.796296
14 8ND 0.402985 0.66
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XL8; Ligand: 152; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 1xl8.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4P5Z Q7M 0.03559 0.41433 1.38504
2 5D9O BGC BGC BGC BGC 0.0373 0.41365 1.69972
3 2R5V HHH 0.01864 0.40017 1.96078
4 5MJA 7O3 0.01272 0.41083 1.96721
5 2XVD AS6 0.01736 0.42214 1.98676
6 3G5D 1N1 0.03898 0.42005 2.0979
7 2Y6O 1N1 0.01849 0.41102 2.4055
8 3V1U NAD 0.01731 0.42004 2.5974
9 4G31 0WH 0.041 0.40579 2.67559
10 1YKD CMP 0.001661 0.46056 3.01508
11 2GC0 PAN 0.01162 0.41596 3.19149
12 5GUE GGS 0.01506 0.41723 3.32326
13 2ABS ACP 0.01438 0.44016 3.39426
14 1SBR VIB 0.01077 0.4062 3.5
15 3D3W NAP 0.02964 0.41569 3.68852
16 1PR9 NAP 0.0389 0.40891 3.68852
17 5H2U 1N1 0.02209 0.40251 3.74532
18 4USF 6UI 0.01012 0.42884 3.94737
19 1H8S AIC 0.01156 0.40742 3.96825
20 4O0L NDP 0.02786 0.4145 4
21 5VC5 96M 0.01617 0.42114 4.15225
22 1AE1 NAP 0.03643 0.4112 4.3956
23 2DQU CPD 0.0217 0.41563 4.56621
24 4NBT NAD 0.04113 0.40283 5
25 1A8P FAD 0.02727 0.40265 5.03876
26 3CV6 HXS 0.04161 0.41359 5.26316
27 1TKK ALA GLU 0.01634 0.41031 6.01093
28 5VCV 1N1 0.009173 0.43077 6.10932
29 3BXO UPP 0.01637 0.40897 6.27615
30 2OFV 242 0.04081 0.40809 7.58123
31 5DQ8 FLF 0.03477 0.40781 7.91667
32 2RKV COA 0.02444 0.41906 7.98226
33 2RKV ZBA 0.02778 0.41906 7.98226
34 4QAC KK3 0.01143 0.42894 8.29493
35 1K97 CIR 0.04679 0.40869 8.57143
36 1K97 ASP 0.04679 0.40869 8.57143
37 4QMN DB8 0.01312 0.43572 9.03226
38 5HZ9 5M8 0.02554 0.41278 10.3704
39 3L5R 47X 0.0142 0.46613 12.2951
40 1Y0G 8PP 0.04885 0.40986 13.089
41 4WVO 3UZ 0.02824 0.40917 13.5952
42 3EM0 CHD 0.01805 0.44018 13.7681
43 3S7O LBV 0.02061 0.42123 13.9942
44 5GT9 NAP 0.01454 0.42999 14.0684
45 2AG5 NAD 0.02972 0.41116 15.0407
46 1N07 FMN 0.04796 0.4013 15.3374
47 2RCU BUJ 0.00000001834 0.78533 45.915
48 2FY3 CHT 0.000004058 0.62551 47.0588
49 1S5O 152 0.00000000001621 0.83864 49.8377
Pocket No.: 2; Query (leader) PDB : 1XL8; Ligand: OCB; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 1xl8.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OV6 MK0 0.005318 0.41454 1.51134
2 5AE2 FAD 0.0333 0.4081 1.96078
3 5AE2 FYC 0.0333 0.4081 1.96078
4 5FAL SKT 0.03104 0.40317 2.23214
5 5FAL COA 0.03104 0.40317 2.23214
6 2I8T GDD 0.007786 0.40183 4.19162
7 3SXF BK5 0.01156 0.40343 4.95868
8 5L2J 6UL 0.01565 0.41986 5.33333
9 5L2J 70E 0.0166 0.41986 5.33333
10 5EOO CIT 0.03103 0.40079 7.54717
11 2RKV COA 0.01005 0.40612 7.98226
12 2RKV ZBA 0.01322 0.40411 7.98226
13 2RCU BUJ 0.00000006344 0.664 45.915
14 2FY3 CHT 0.00006148 0.50189 47.0588
15 1S5O 152 0.0000000002383 0.56131 49.8377
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