Receptor
PDB id Resolution Class Description Source Keywords
2abj 2.2 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF HUMAN BRANCHED CHAIN AMINO ACID TRANSAM COMPLEX WITH AN INHIBITOR, C16H10N2O4F3SCL, AND PYRIDOXAL 5P HOSPHATE. HOMO SAPIENS BRANCHED-CHAIN-AMINO-ACID AMINOTRANSFERASE CYTOSOLIC PYRIDPHOSPHATE-DEPENDENT AMINOTRANSFERASE PLP-LYS220 SCHIFF BASINHIBITOR-BOUND TRANSFERASE
Ref.: THE DESIGN AND SYNTHESIS OF HUMAN BRANCHED-CHAIN AM AMINOTRANSFERASE INHIBITORS FOR TREATMENT OF NEURODEGENERATIVE DISEASES. BIOORG.MED.CHEM.LETT. V. 16 2337 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CBC A:1401;
D:2401;
G:3401;
J:4401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.8 uM
418.775 C16 H10 Cl F3 N2 O4 S c1ccc...
PLP A:420;
D:420;
G:420;
J:420;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ABJ 2.2 Å EC: 2.6.1.42 CRYSTAL STRUCTURE OF HUMAN BRANCHED CHAIN AMINO ACID TRANSAM COMPLEX WITH AN INHIBITOR, C16H10N2O4F3SCL, AND PYRIDOXAL 5P HOSPHATE. HOMO SAPIENS BRANCHED-CHAIN-AMINO-ACID AMINOTRANSFERASE CYTOSOLIC PYRIDPHOSPHATE-DEPENDENT AMINOTRANSFERASE PLP-LYS220 SCHIFF BASINHIBITOR-BOUND TRANSFERASE
Ref.: THE DESIGN AND SYNTHESIS OF HUMAN BRANCHED-CHAIN AM AMINOTRANSFERASE INHIBITORS FOR TREATMENT OF NEURODEGENERATIVE DISEASES. BIOORG.MED.CHEM.LETT. V. 16 2337 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
2 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
3 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
4 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5CR5 ic50 = 2 uM EL1 C24 H24 Br N3 O5 S2 CNC(=O)c1c....
2 1KT8 - ILP C14 H23 N2 O7 P CC[C@H](C)....
3 5BWR ic50 = 25 uM 4VT C14 H10 N4 O c1ccc(cc1)....
4 5I5W ic50 = 1 mM 68B C11 H9 N3 O c1ccc(cc1)....
5 5I5S - NVU C9 H7 N O3 c1ccc2c(c1....
6 5BWW ic50 = 0.5 uM 4W6 C16 H19 N5 O2 CCCC1=CC(=....
7 5I5U - 67Y C12 H15 N O2 c1ccc2c(c1....
8 5I5Y ic50 = 1 uM 68D C16 H13 N3 O4 S Cc1c2c(sc1....
9 5I60 ic50 = 0.00000001 M 67W C18 H15 N3 O3 c1ccc(c(c1....
10 5BWX ic50 = 16 nM 4W4 C18 H17 Cl F N5 O CCCCC1=CC(....
11 5I5V ic50 = 63 uM 68A C9 H8 N2 O3 S Cc1c2c(sc1....
12 5BWV ic50 = 79 nM 775 C17 H16 Cl N5 O CCCC1=CC(=....
13 5HNE ic50 = 50 nM EL2 C25 H24 Br N5 O2 S CNC(=O)c1c....
14 5BWU ic50 = 0.63 uM 4VR C15 H16 Br N5 O CCCC1=CC(=....
15 2HDK Kd = 6.1 mM COI C6 H10 O3 CC(C)CC(=O....
16 2A1H Ki = 65.4 mM GBN C9 H17 N O2 C1CCC(CC1)....
17 5I5T - 67X C10 H14 N2 O2 S C[C@@H]1Cc....
18 5I5X ic50 = 0.2 uM 68C C10 H7 N5 O2 S2 Cc1c2c(sc1....
19 2HG8 - MLE C7 H15 N O2 CC(C)C[C@@....
20 1KTA - KIV C5 H8 O3 CC(C)C(=O)....
21 5BWT - 4VS C10 H10 N4 O CCC1=CC(=O....
22 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
23 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
24 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
25 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5CR5 ic50 = 2 uM EL1 C24 H24 Br N3 O5 S2 CNC(=O)c1c....
2 1KT8 - ILP C14 H23 N2 O7 P CC[C@H](C)....
3 5BWR ic50 = 25 uM 4VT C14 H10 N4 O c1ccc(cc1)....
4 5I5W ic50 = 1 mM 68B C11 H9 N3 O c1ccc(cc1)....
5 5I5S - NVU C9 H7 N O3 c1ccc2c(c1....
6 5BWW ic50 = 0.5 uM 4W6 C16 H19 N5 O2 CCCC1=CC(=....
7 5I5U - 67Y C12 H15 N O2 c1ccc2c(c1....
8 5I5Y ic50 = 1 uM 68D C16 H13 N3 O4 S Cc1c2c(sc1....
9 5I60 ic50 = 0.00000001 M 67W C18 H15 N3 O3 c1ccc(c(c1....
10 5BWX ic50 = 16 nM 4W4 C18 H17 Cl F N5 O CCCCC1=CC(....
11 5I5V ic50 = 63 uM 68A C9 H8 N2 O3 S Cc1c2c(sc1....
12 5BWV ic50 = 79 nM 775 C17 H16 Cl N5 O CCCC1=CC(=....
13 5HNE ic50 = 50 nM EL2 C25 H24 Br N5 O2 S CNC(=O)c1c....
14 5BWU ic50 = 0.63 uM 4VR C15 H16 Br N5 O CCCC1=CC(=....
15 2HDK Kd = 6.1 mM COI C6 H10 O3 CC(C)CC(=O....
16 2A1H Ki = 65.4 mM GBN C9 H17 N O2 C1CCC(CC1)....
17 5I5T - 67X C10 H14 N2 O2 S C[C@@H]1Cc....
18 5I5X ic50 = 0.2 uM 68C C10 H7 N5 O2 S2 Cc1c2c(sc1....
19 2HG8 - MLE C7 H15 N O2 CC(C)C[C@@....
20 1KTA - KIV C5 H8 O3 CC(C)C(=O)....
21 5BWT - 4VS C10 H10 N4 O CCC1=CC(=O....
22 2COI Ki = 3.5 mM GBN C9 H17 N O2 C1CCC(CC1)....
23 2COJ Ki = 1.3 mM GBN C9 H17 N O2 C1CCC(CC1)....
24 2COG - 4MV C6 H12 O2 CC(C)CCC(=....
25 2ABJ ic50 = 0.8 uM CBC C16 H10 Cl F3 N2 O4 S c1ccc(c(c1....
26 3UZO - PLP C8 H10 N O6 P Cc1c(c(c(c....
27 3UYY - PLP C8 H10 N O6 P Cc1c(c(c(c....
28 3HT5 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
29 5U3F - 7TS C11 H14 N3 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CBC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CBC 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CBC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ABJ; Ligand: CBC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2abj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ABJ; Ligand: CBC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2abj.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ABJ; Ligand: CBC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2abj.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2ABJ; Ligand: CBC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2abj.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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