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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: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 OCB 1 1
2 HC5 0.847826 0.977273
3 HGX 0.438356 0.796296
4 HGP 0.438356 0.796296
5 6PL 0.438356 0.796296
6 LIO 0.438356 0.796296
7 PLD 0.438356 0.796296
8 PC7 0.438356 0.796296
9 PX8 0.41791 0.603774
10 PX2 0.41791 0.603774
11 MC3 0.413333 0.788462
12 PC1 0.413333 0.788462
13 PCF 0.413333 0.788462
14 XP5 0.410959 0.796296
15 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 with APoc: 75
This union binding pocket(no: 1) in the query (biounit: 1xl8.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3VRY B43 1.10132
2 4P5Z Q7M 1.38504
3 5NKB 8ZT 1.63399
4 2R5V HHH 1.96078
5 5MJA 7O3 1.96721
6 2XVD AS6 1.98676
7 5DOZ NDP 2.07101
8 3G5D 1N1 2.0979
9 5KJW 53C 2.34192
10 2Y6O 1N1 2.4055
11 3V1U NAD 2.5974
12 4G31 0WH 2.67559
13 2E0N SAH 2.7027
14 1IIU RTL 2.87356
15 2HK5 1BM 2.96296
16 1YKD CMP 3.01508
17 6CI9 NAP 3.0888
18 1F9V ADP 3.17003
19 6GWR FEW 3.1746
20 2GC0 PAN 3.19149
21 2FB3 MET 3.23529
22 5GUE GGS 3.32326
23 2ABS ACP 3.39426
24 1SBR VIB 3.5
25 4ORR PE3 3.68421
26 3D3W NAP 3.68852
27 1PR9 NAP 3.68852
28 5H2U 1N1 3.74532
29 6ALW BNV 3.81944
30 4NJH 2K8 3.91304
31 4NJH SAM 3.91304
32 4USF 6UI 3.94737
33 1H8S AIC 3.96825
34 4O0L NDP 4
35 5VC5 96M 4.15225
36 3HB5 E2B 4.28135
37 3TTI KBI 4.31034
38 3GC8 B45 4.32432
39 1AE1 NAP 4.3956
40 2DQU CPD 4.56621
41 1QD1 FON 4.61538
42 4ONA UW1 4.95868
43 4NBT NAD 5
44 1A8P FAD 5.03876
45 6GNO XDI 5.18518
46 3CV6 HXS 5.26316
47 4NBU NAI 5.6
48 4RF2 NAP 5.88235
49 1IY8 NAD 5.99251
50 1TKK ALA GLU 6.01093
51 5VCV 1N1 6.10932
52 3BXO UPP 6.27615
53 1XSE NDP 6.77966
54 2OFV 242 7.58123
55 5DQ8 FLF 7.91667
56 2RKV ZBA 7.98226
57 2RKV COA 7.98226
58 4QAC KK3 8.29493
59 1K97 CIR 8.57143
60 1K97 ASP 8.57143
61 3PP0 03Q 8.87574
62 4QMN DB8 9.03226
63 1Y7P RIP 9.86547
64 5HZ9 5M8 10.3704
65 3L5R 47X 12.2951
66 1Y0G 8PP 13.089
67 4WVO 3UZ 13.5952
68 3EM0 CHD 13.7681
69 5GT9 NAP 14.0684
70 2AG5 NAD 15.0407
71 5F6U 5VK 15.2866
72 1N07 FMN 15.3374
73 2RCU BUJ 45.915
74 2FY3 CHT 47.0588
75 1S5O 152 49.8377
Pocket No.: 2; Query (leader) PDB : 1XL8; Ligand: OCB; Similar sites found with APoc: 69
This union binding pocket(no: 2) in the query (biounit: 1xl8.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3OV6 MK0 1.51134
2 2GPT TLA 1.52964
3 4UP4 GAL NAG 1.74564
4 2VL1 GLY GLY 1.89873
5 5AE2 FAD 1.96078
6 5AE2 FYC 1.96078
7 5KXE 6Y2 2.05761
8 1G51 AMP 2.06897
9 1UAY ADN 2.47934
10 5YSI NCA 2.63158
11 5EJL C2E 2.82258
12 6FA4 D1W 2.89017
13 3H2K BOG 3.27456
14 3KYF 5GP 5GP 3.4632
15 3H0L ADP 3.55649
16 1YFS ALA 3.65591
17 2FN1 PYR 3.66133
18 5FUI APY 3.78788
19 6ALW BMJ 3.81944
20 6ALW BNV 3.81944
21 2VDF OCT 3.95257
22 4TR9 38D 4.06504
23 2I8T GDD 4.19162
24 2J5B TYE 4.31034
25 5E13 5J9 4.34783
26 2G36 TRP 4.41176
27 6C92 EGV 4.52128
28 1I7Q PYR 5.20231
29 5TZO 7V7 5.31915
30 5WL1 D3D 5.33333
31 5WL1 CUY 5.33333
32 3JQG AX6 5.55556
33 3JQ7 DX2 5.55556
34 3JQB DX6 5.55556
35 2RDE C2E 5.57769
36 3K56 IS3 5.6391
37 2GBB CIT 5.76923
38 3R6K FUC GAL GLA 5.90164
39 5YRV 5AD 6
40 3UW5 MAA CHG PRO 0DQ 6.03448
41 1UYY BGC BGC 6.10687
42 3CM2 X23 6.15385
43 4U36 TNR 6.25
44 1L5Y BEF 6.45161
45 2OJW ADP 6.51042
46 4RKX 3S9 6.51341
47 2AIQ BEN 6.92641
48 5C83 4YN 7.27273
49 5EOO CIT 7.54717
50 5FPE 3TR 7.75194
51 2RKV COA 7.98226
52 2RKV ZBA 7.98226
53 6CZI 38E 8.03571
54 5A07 GDP 8.06452
55 2VSL MAA LYS PRO PHE 8.33333
56 1Q6O LG6 9.72222
57 1TUK PGM 10.4478
58 4DR9 BB2 11.4583
59 5OF1 SAL 13.3333
60 4G0P U5P 13.6054
61 5M6N 7H9 14.4068
62 4MTI 2DX 14.7826
63 5F6U 5VK 15.2866
64 3QX9 ATP 18.8406
65 3UW4 MAA CHG PRO 0DQ 19.5652
66 1TW4 CHD 21.6
67 2RCU BUJ 45.915
68 2FY3 CHT 47.0588
69 1S5O 152 49.8377
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