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Receptor
PDB id Resolution Class Description Source Keywords
1S5O 1.8 Å EC: 2.3.1.7 STRUCTURAL AND MUTATIONAL CHARACTERIZATION OF L-CARNITINE BINDING TO HUMAN CARNITINE ACETYLTRANSFERASE HOMO SAPIENS CARNITINE ACETYLTRANSFERASE BINARY COMPLEX X-RAY STRUCTURE STEADY-STATE ENZYME KINETICS SUBSTRATE BINDING SITE
Ref.: STRUCTURAL AND MUTATIONAL CHARACTERIZATION OF L-CARNITINE BINDING TO HUMAN CARNITINE ACETYLTRANSFERASE. J.STRUCT.BIOL. V. 146 416 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
152 A:617;
Valid;
none;
submit data
162.207 C7 H16 N O3 C[N+]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S5O 1.8 Å EC: 2.3.1.7 STRUCTURAL AND MUTATIONAL CHARACTERIZATION OF L-CARNITINE BINDING TO HUMAN CARNITINE ACETYLTRANSFERASE HOMO SAPIENS CARNITINE ACETYLTRANSFERASE BINARY COMPLEX X-RAY STRUCTURE STEADY-STATE ENZYME KINETICS SUBSTRATE BINDING SITE
Ref.: STRUCTURAL AND MUTATIONAL CHARACTERIZATION OF L-CARNITINE BINDING TO HUMAN CARNITINE ACETYLTRANSFERASE. J.STRUCT.BIOL. V. 146 416 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1S5O - 152 C7 H16 N O3 C[N+](C)(C....
70% Homology Family (8)
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 1S5O - 152 C7 H16 N O3 C[N+](C)(C....
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: 152; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 152 1 1
2 BET 0.461538 0.783784
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S5O; Ligand: 152; Similar sites found with APoc: 105
This union binding pocket(no: 1) in the query (biounit: 1s5o.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2VBF TPP 1.22807
2 5MJA 7O3 1.31148
3 4KBA 1QM 1.81269
4 2RKV ZBA 1.99557
5 2RKV COA 1.99557
6 1YKD CMP 2.01005
7 1OPK P16 2.0202
8 5KD6 6C7 2.14797
9 1K97 ASP 2.1978
10 1K97 CIR 2.1978
11 4USF 6UI 2.30263
12 2Q8Z NUP 2.33918
13 1QCA FUA 2.34742
14 4WOE ADP 2.43507
15 6GQM F8H 2.43902
16 4CSV STI 2.54545
17 2XIQ MLC 2.5974
18 3UXL CFI 2.61097
19 2XVD AS6 2.64901
20 1LNM DTX 2.71739
21 3E7O 35F 2.77778
22 6GWR FEW 2.85714
23 3KV5 OGA 2.86885
24 4JYD SAH 2.87356
25 5UR1 YY9 2.89389
26 4EWH T77 3.08442
27 1KGI T4A 3.14961
28 1DZK PRZ 3.18471
29 2HK5 1BM 3.24675
30 2OFV 242 3.2491
31 2Y6O 1N1 3.43643
32 3G5D 1N1 3.4965
33 1REQ DCA 3.57143
34 1QV1 CZH 3.58974
35 4G31 0WH 3.67893
36 4QAC KK3 3.68664
37 3OJI PYV 3.7037
38 1GQG DCD 3.71429
39 5JKG 6LF 3.73377
40 4P5Z Q7M 4.15512
41 4CQE CQE 4.31655
42 3T50 FMN 4.6875
43 1ODM ASV 4.83384
44 1C3V NDP 4.89796
45 1UU6 BGC BGC BGC BGC 4.91071
46 5UR6 8KM 4.97238
47 3VRY B43 5.06608
48 1IIU RTL 5.17241
49 5GT9 NAP 5.32319
50 2OJW ADP 5.46875
51 1X1Z BMP 5.55556
52 1VJY 460 5.61056
53 3GC8 B45 5.67568
54 4U0I 0LI 5.71429
55 1JQ3 AAT 5.74324
56 5JIY SAM 5.83942
57 6GNO XDI 5.92593
58 5U98 1KX 6.06061
59 5VCV 1N1 6.10932
60 1LOR BMP 6.14035
61 4XV1 904 6.16438
62 2FB3 GTP 6.17647
63 2FB3 MET 6.17647
64 2FB3 5AD 6.17647
65 3GIQ G01 6.25
66 5NIU 8YZ 6.25
67 1QFT HSM 6.28571
68 3G08 FEE 6.31579
69 1Y1P NMN AMP PO4 6.33117
70 2GC0 PAN 6.38298
71 5HES 032 6.51466
72 5D48 L96 6.57895
73 5HZ9 5M8 6.66667
74 5HZ5 65X 6.71642
75 4K3H 1OM 6.77966
76 2ABS ACP 6.78851
77 3PP0 03Q 6.80473
78 5QIN J2V 6.96203
79 3T4L ZEA 7.03704
80 1N07 FMN 7.36196
81 4WUJ FMN 7.48299
82 3WG3 A2G GAL NAG FUC 7.86517
83 1DQX BMP 8.2397
84 5H2U 1N1 8.61423
85 3IU9 T07 8.68056
86 5NKB 8ZT 8.82353
87 4ITH RCM 9.18367
88 4ORR PE3 9.47368
89 4QVB F42 10.2041
90 6EHH 2GE 10.2273
91 5HA0 LTD 10.2564
92 4YBN FAD 10.7143
93 5OX6 A1Z 10.7143
94 4QDC ASD 10.7692
95 2CUL FAD 10.7759
96 3WUC GLC GAL 10.9489
97 1JIF CU BLM 11.4754
98 1GT4 UNA 12.5786
99 4URF NAD 13.7097
100 4AG8 AXI 15.8228
101 4QMN DB8 16.129
102 3E2M E2M 16.2162
103 2GTF P1R 16.6667
104 1XL8 152 49.8377
105 1XL8 OCB 49.8377
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