Receptor
PDB id Resolution Class Description Source Keywords
4A7A 1.7 Å EC: 1.4.3.4 CRYSTAL STRUCTURE OF HUMAN MONOAMINE OXIDASE B (MAO B) IN COMPLEX WITH ROSIGLITAZONE HOMO SAPIENS OXIDOREDUCTASE ANTI-DIABETES DRUG PARKINSON-prime S DISEASE NEURODEGENERATION
Ref.: MOLECULAR INSIGHTS INTO HUMAN MONOAMINE OXIDASE B INHIBITION BY THE GLITAZONE ANTI-DIABETES DRUGS ACS MED. CHEM. LETT. V. 3 39-42 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:600;
B:600;
 Invalid;
Invalid;
 none;
none;
 submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
RGZ A:601;
B:601;
 Valid;
Valid;
 none;
none;
 Ki = 4.2 uM
357.427 C18 H19 N3 O3 S CN(CC...
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 (22)
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 FOF 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 6YT2 Ki = 0.31 uM PJW C12 H8 I c1ccc2c(c1....
20 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
21 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
22 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
70% Homology Family (24)
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 FOF 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 6YT2 Ki = 0.31 uM PJW C12 H8 I c1ccc2c(c1....
22 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
23 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
24 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
50% Homology Family (24)
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 FOF 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 6YT2 Ki = 0.31 uM PJW C12 H8 I c1ccc2c(c1....
22 6FWC Ki = 31 nM E98 C16 H10 F N O3 c1ccc2c(c1....
23 6FVZ Ki = 55 nM E8Z C18 H15 N O3 Cc1ccc(cc1....
24 2XFQ - XCG C11 H8 N2 O c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RGZ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 RGZ 1 1
2 BRL 1 1
3 8LX 0.595506 0.925373
4 8N6 0.5 0.765625
5 P1B 0.5 0.765625
6 GFV 0.466667 0.742424
Similar Ligands (3D)
Ligand no: 1; Ligand: RGZ; Similar ligands found: 23
No: Ligand Similarity coefficient
1 BCE 0.9030
2 HV4 0.9000
3 NNF 0.8947
4 9AW 0.8839
5 9B2 0.8818
6 6NF 0.8818
7 L43 0.8802
8 97Z 0.8798
9 Z8R 0.8769
10 4BG 0.8765
11 1UW 0.8752
12 3K1 0.8744
13 AT2 0.8698
14 HDI 0.8675
15 AD6 0.8671
16 W2E 0.8649
17 7ZO 0.8627
18 F33 0.8603
19 WW3 0.8589
20 M16 0.8585
21 55H 0.8580
22 JQF 0.8570
23 JW2 0.8520
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: 1
This union binding pocket(no: 1) in the query (biounit: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 14.6718
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: 2
This union binding pocket(no: 3) in the query (biounit: 2xcg.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 7.42358
2 6LM1 OCT 14.6718
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: 1
This union binding pocket(no: 5) in the query (biounit: 2xcg.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 14.6718
Pocket No.: 6; Query (leader) PDB : 2XCG; Ligand: XCG; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 2xcg.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 7.42358
2 6LM1 OCT 14.6718
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