Receptor
PDB id Resolution Class Description Source Keywords
2BK3 1.8 Å EC: 1.4.3.4 HUMAN MONOAMINE OXIDASE B IN COMPLEX WITH FARNESOL HOMO SAPIENS ACETYLATION FARNESOL FAD FAD-CONTAINING AMINE OXIDASE FLAVOPROTEIN MAOB MITOCHONDRION OXIDOREDUCTASE TRANSMEMBRANE
Ref.: DEMONSTRATION OF ISOLEUCINE 199 AS A STRUCTURAL DETERMINANT FOR THE SELECTIVE INHIBITION OF HUMAN MONOAMINE OXIDASE B BY SPECIFIC REVERSIBLE INHIBITORS J.BIOL.CHEM. V. 280 15761 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:1502;
B:1497;
Part of Protein;
Part of Protein;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FOH A:1503;
B:1498;
Valid;
Valid;
none;
none;
Ki = 2.3 uM
222.366 C15 H26 O CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XCG 1.9 Å EC: 1.4.3.4 TRANYLCYPROMINE-INHIBITED HUMAN MONOAMINE OXIDASE B IN COMPL (2-BENZOFURANYL)-2-IMIDAZOLINE HOMO SAPIENS FLAVOPROTEIN MAOB MITOCHONDRION OXIDOREDUCTASE TRANSMEMB
Ref.: POTENTIATION OF LIGAND BINDING THROUGH COOPERATIVE IN MONOAMINE OXIDASE B. J. BIOL. CHEM. V. 285 36849 2010
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2BK3 Ki = 2.3 uM FOH C15 H26 O CC(=CCC/C(....
2 1OJA Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
3 2XFO Ki = 58 uM XCG C11 H8 N2 O c1ccc2c(c1....
4 1OJ9 Ki = 35 uM 1PB C16 H16 c1ccc(cc1)....
5 6FW0 Ki = 17 nM E92 C16 H10 Cl N O3 c1ccc2c(c1....
6 2XCG Kd = 9 nM XCG C11 H8 N2 O c1ccc2c(c1....
7 3PO7 Ki = 3.1 uM ZON C8 H8 N2 O3 S c1ccc2c(c1....
8 2BK5 Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
9 2V5Z Ki = 0.45 uM SAG C17 H17 F N2 O2 C[C@@H](C(....
10 2XFN Ki = 8.3 uM XCG C11 H8 N2 O c1ccc2c(c1....
11 3ZYX Ki = 0.143 uM MBT C16 H18 N3 S CN(C)c1ccc....
12 2C67 Ki = 17 uM RM1 C10 H13 N CN[C@@H]1C....
13 2C70 - PNZ C7 H8 N2 O2 c1cc(ccc1C....
14 4A79 Ki = 0.5 uM P1B C19 H20 N2 O3 S CCc1ccc(nc....
15 4A7A Ki = 4.2 uM RGZ C18 H19 N3 O3 S CN(CCOc1cc....
16 2V61 Ki = 0.1 uM C18 C18 H16 Cl N O3 CNCC1=CC(=....
17 2XFP - ISN C8 H5 N O2 c1ccc2c(c1....
18 2V60 Ki = 0.4 uM C17 C17 H11 Cl O4 c1cc(cc(c1....
19 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
20 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
21 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Z5Y - HRM C13 H12 N2 O Cc1c2c(ccn....
2 2Z5X - HRM C13 H12 N2 O Cc1c2c(ccn....
3 2BK3 Ki = 2.3 uM FOH C15 H26 O CC(=CCC/C(....
4 1OJA Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
5 2XFO Ki = 58 uM XCG C11 H8 N2 O c1ccc2c(c1....
6 1OJ9 Ki = 35 uM 1PB C16 H16 c1ccc(cc1)....
7 6FW0 Ki = 17 nM E92 C16 H10 Cl N O3 c1ccc2c(c1....
8 2XCG Kd = 9 nM XCG C11 H8 N2 O c1ccc2c(c1....
9 3PO7 Ki = 3.1 uM ZON C8 H8 N2 O3 S c1ccc2c(c1....
10 2BK5 Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
11 2V5Z Ki = 0.45 uM SAG C17 H17 F N2 O2 C[C@@H](C(....
12 2XFN Ki = 8.3 uM XCG C11 H8 N2 O c1ccc2c(c1....
13 3ZYX Ki = 0.143 uM MBT C16 H18 N3 S CN(C)c1ccc....
14 2C67 Ki = 17 uM RM1 C10 H13 N CN[C@@H]1C....
15 2C70 - PNZ C7 H8 N2 O2 c1cc(ccc1C....
16 4A79 Ki = 0.5 uM P1B C19 H20 N2 O3 S CCc1ccc(nc....
17 4A7A Ki = 4.2 uM RGZ C18 H19 N3 O3 S CN(CCOc1cc....
18 2V61 Ki = 0.1 uM C18 C18 H16 Cl N O3 CNCC1=CC(=....
19 2XFP - ISN C8 H5 N O2 c1ccc2c(c1....
20 2V60 Ki = 0.4 uM C17 C17 H11 Cl O4 c1cc(cc(c1....
21 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
22 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
23 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Z5Y - HRM C13 H12 N2 O Cc1c2c(ccn....
2 2Z5X - HRM C13 H12 N2 O Cc1c2c(ccn....
3 2BK3 Ki = 2.3 uM FOH C15 H26 O CC(=CCC/C(....
4 1OJA Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
5 2XFO Ki = 58 uM XCG C11 H8 N2 O c1ccc2c(c1....
6 1OJ9 Ki = 35 uM 1PB C16 H16 c1ccc(cc1)....
7 6FW0 Ki = 17 nM E92 C16 H10 Cl N O3 c1ccc2c(c1....
8 2XCG Kd = 9 nM XCG C11 H8 N2 O c1ccc2c(c1....
9 3PO7 Ki = 3.1 uM ZON C8 H8 N2 O3 S c1ccc2c(c1....
10 2BK5 Ki = 3 uM ISN C8 H5 N O2 c1ccc2c(c1....
11 2V5Z Ki = 0.45 uM SAG C17 H17 F N2 O2 C[C@@H](C(....
12 2XFN Ki = 8.3 uM XCG C11 H8 N2 O c1ccc2c(c1....
13 3ZYX Ki = 0.143 uM MBT C16 H18 N3 S CN(C)c1ccc....
14 2C67 Ki = 17 uM RM1 C10 H13 N CN[C@@H]1C....
15 2C70 - PNZ C7 H8 N2 O2 c1cc(ccc1C....
16 4A79 Ki = 0.5 uM P1B C19 H20 N2 O3 S CCc1ccc(nc....
17 4A7A Ki = 4.2 uM RGZ C18 H19 N3 O3 S CN(CCOc1cc....
18 2V61 Ki = 0.1 uM C18 C18 H16 Cl N O3 CNCC1=CC(=....
19 2XFP - ISN C8 H5 N O2 c1ccc2c(c1....
20 2V60 Ki = 0.4 uM C17 C17 H11 Cl O4 c1cc(cc(c1....
21 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
22 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
23 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FOH; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 FOH 1 1
2 64Z 0.862069 0.956522
3 SQL 0.6875 0.666667
4 GER 0.628571 0.695652
5 FAR 0.628571 0.695652
6 28U 0.466667 0.633333
7 58X 0.425 0.653846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XCG; Ligand: XCG; 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: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XCG; Ligand: XCG; 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: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XCG; Ligand: XCG; 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: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XCG; Ligand: XCG; 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: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2XCG; Ligand: XCG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2xcg.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2XCG; Ligand: XCG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2xcg.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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