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: 14
This union binding pocket(no: 1) in the query (biounit: 1s5o.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E7O 35F 0.03889 0.40644 2.77778
2 3KV5 OGA 0.008389 0.40477 2.86885
3 1KGI T4A 0.02459 0.40757 3.14961
4 2OFV 242 0.02032 0.42513 3.2491
5 1REQ DCA 0.01888 0.43593 3.57143
6 1GQG DCD 0.01265 0.42333 3.71429
7 2FB3 GTP 0.009199 0.43729 6.17647
8 2FB3 MET 0.005427 0.42756 6.17647
9 2FB3 5AD 0.00666 0.42488 6.17647
10 5HES 032 0.02023 0.40882 6.51466
11 3IU9 T07 0.02833 0.42132 8.68056
12 4QDC ASD 0.0113 0.41656 10.7692
13 1XL8 152 0.00000000001621 0.83864 49.8377
14 1XL8 OCB 0.0000000002383 0.56131 49.8377
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