Receptor
PDB id Resolution Class Description Source Keywords
6A1H 1.36 Å EC: 1.1.3.46 MANDELATE OXIDASE MUTANT-Y128F WITH 5-DEAZARIBOFLAVIN MONONU AMYCOLATOPSIS ORIENTALIS FMN-DEPENDENT OXIDASE FLAVOPROTEIN
Ref.: THE FLAVIN MONONUCLEOTIDE COFACTOR IN ALPHA-HYDROXY OXIDASES EXERTS ITS ELECTROPHILIC/NUCLEOPHILIC DUAL CONTROL OF THE SUBSTRATE-OXIDATION LEVEL. ACTA CRYSTALLOGR D STRUCT V. 75 918 2019 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9O9 A:401;
 Valid;
 none;
 submit data
455.356 C18 H22 N3 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ZZR 1.31 Å EC: 1.1.3.46 THE CRYSTAL STRUCTURE OF MANDELATE OXIDASE WITH (S)-MANDELIC AMYCOLATOPSIS ORIENTALIS FMN-DEPENDENT OXIDASE FLAVOPROTEIN
Ref.: THE FLAVIN MONONUCLEOTIDE COFACTOR IN ALPHA-HYDROXY OXIDASES EXERTS ITS ELECTROPHILIC/NUCLEOPHILIC DUAL CONTROL OF THE SUBSTRATE-OXIDATION LEVEL. ACTA CRYSTALLOGR D STRUCT V. 75 918 2019 BIOL
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6A0V - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5ZZX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6A19 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 6A1A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 6A1H - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
6 5ZZZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5ZZS - BEZ C7 H6 O2 c1ccc(cc1)....
8 6A0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 6A21 - 9OR C20 H25 N4 O12 P Cc1cc2c(cc....
10 6A0G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6A1M - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
12 6A0O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 6A1R - 9OC C25 H29 N4 O10 P Cc1cc2c(cc....
14 6A13 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 5ZZP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 6A0Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 6A23 - 173 C8 H6 O3 c1ccc(cc1)....
18 5ZZR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 6A0D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 6A1L - BEZ C7 H6 O2 c1ccc(cc1)....
21 6A08 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 5ZZY - 2OP C3 H6 O3 C[C@@H](C(....
23 5ZZQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 6A1P - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
25 6A11 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 6A00 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6A0V - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5ZZX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6A19 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 6A1A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 6A1H - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
6 5ZZZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5ZZS - BEZ C7 H6 O2 c1ccc(cc1)....
8 6A0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 6A21 - 9OR C20 H25 N4 O12 P Cc1cc2c(cc....
10 6A0G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6A1M - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
12 6A0O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 6A1R - 9OC C25 H29 N4 O10 P Cc1cc2c(cc....
14 6A13 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 5ZZP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 6A0Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 6A23 - 173 C8 H6 O3 c1ccc(cc1)....
18 5ZZR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 6A0D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 6A1L - BEZ C7 H6 O2 c1ccc(cc1)....
21 6A08 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 5ZZY - 2OP C3 H6 O3 C[C@@H](C(....
23 5ZZQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 6A1P - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
25 6A11 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 6A00 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6R9V - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 6RHT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6A0V - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5ZZX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 6A19 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 6A1A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 6A1H - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
8 5ZZZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5ZZS - BEZ C7 H6 O2 c1ccc(cc1)....
10 6A0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6A21 - 9OR C20 H25 N4 O12 P Cc1cc2c(cc....
12 6A0G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 6A1M - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
14 6A0O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 6A1R - 9OC C25 H29 N4 O10 P Cc1cc2c(cc....
16 6A13 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 5ZZP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 6A0Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 6A23 - 173 C8 H6 O3 c1ccc(cc1)....
20 5ZZR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 6A0D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 6A1L - BEZ C7 H6 O2 c1ccc(cc1)....
23 6A08 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 5ZZY - 2OP C3 H6 O3 C[C@@H](C(....
25 5ZZQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 6A1P - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
27 6A11 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 6A00 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1AL8 Ki = 4.8 uM DHP C14 H23 N O3 CCCCCCCCCC....
30 1GOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 3SGZ - HO6 C10 H8 N2 O2 S2 Cc1ccc(cc1....
32 1TB3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 2A85 - HOC C8 H16 O3 CCCCCC[C@@....
37 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
40 1KBI - PYR C3 H4 O3 CC(=O)C(=O....
41 1FCB - PYR C3 H4 O3 CC(=O)C(=O....
42 6DVI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 6DVH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 6BFG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 2RDW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 2RDT Ki ~ 15 nM 2RD C15 H27 N3 O2 S CCCCCCCCCC....
47 2RDU - GLV C2 H2 O3 C(=O)C(=O)....
48 2J6X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 4YL2 - PYR C3 H4 O3 CC(=O)C(=O....
50 2DU2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
51 2E77 - PYR C3 H4 O3 CC(=O)C(=O....
52 2ZFA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 4RJE - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
54 2NLI - LAC C3 H6 O3 C[C@H](C(=....
55 1KBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9O9; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 9O9 1 1
2 FMN 0.574468 0.934211
3 QMD 0.528302 0.910256
4 FO1 0.494737 0.831169
5 HDF 0.494737 0.831169
6 5DD 0.451923 0.934211
7 FNR 0.435644 0.923077
8 F42 0.431818 0.9
9 6J4 0.431818 0.9
10 RBF 0.40404 0.818182
11 4LS 0.40367 0.9125
Similar Ligands (3D)
Ligand no: 1; Ligand: 9O9; Similar ligands found: 4
No: Ligand Similarity coefficient
1 7O6 0.9207
2 4X4 0.8841
3 E2U 0.8615
4 E2X 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ZZR; Ligand: SMN; 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: 5zzr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ZZR; Ligand: SMN; 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: 5zzr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5ZZR; Ligand: SMN; 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: 5zzr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5ZZR; Ligand: SMN; 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: 5zzr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5ZZR; Ligand: FMN; 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: 5zzr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5ZZR; Ligand: FMN; 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: 5zzr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5ZZR; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 5zzr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5ZZR; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5zzr.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5ZZR; Ligand: SMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5zzr.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5ZZR; Ligand: SMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5zzr.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5ZZR; Ligand: SMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5zzr.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 5ZZR; Ligand: SMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 5zzr.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback