Receptor
PDB id Resolution Class Description Source Keywords
4ZAA 1.24 Å NON-ENZYME: OTHER STRUCTURE OF A. NIGER FDC1 IN COMPLEX WITH 4-VINYL GUAIACOL ASPERGILLUS NIGER (DE)CARBOXYLASE PRENYLATED FLAVIN BINDING UBID-TYPE ENZYME
Ref.: NEW COFACTOR SUPPORTS ALPHA , BETA-UNSATURATED ACID DECARBOXYLATION VIA 1,3-DIPOLAR CYCLOADDITION. NATURE V. 522 502 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:604;
A:605;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
CO2 A:608;
Invalid;
none;
submit data
44.01 C O2 C(=O)...
MN A:603;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
4M4 A:607;
A:606;
Valid;
Valid;
none;
none;
submit data
150.174 C9 H10 O2 COc1c...
4LU A:601;
Valid;
none;
submit data
525.469 C22 H30 N4 O9 P Cc1cc...
FZZ A:602;
Valid;
none;
submit data
524.461 C22 H29 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZA8 1.06 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A NIGER FDC1 IN COMPLEX WITH PENTA-FLUO ACID ASPERGILLUS NIGER (DE)CARBOXYLASE PRENYLATED FLAVIN UBID-LIKE ENZYME LYASE
Ref.: NEW COFACTOR SUPPORTS ALPHA , BETA-UNSATURATED ACID DECARBOXYLATION VIA 1,3-DIPOLAR CYCLOADDITION. NATURE V. 522 502 2015
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 6EV7 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
2 4ZA8 - F5C C9 H3 F5 O2 C(=C/C(=O)....
3 6EVB - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
4 6EV4 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
5 4ZA5 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
6 6EVA - 4MJ C30 H37 N4 O10 P Cc1cc2c3c(....
7 4ZA7 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
8 6EV9 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
9 6EV8 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
10 4ZA9 - 4MJ C30 H37 N4 O10 P Cc1cc2c3c(....
11 6EVC - F5C C9 H3 F5 O2 C(=C/C(=O)....
12 6EV5 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
13 4ZA4 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
14 4ZAA - 4M4 C9 H10 O2 COc1cc(ccc....
15 6EV3 - FZZ C22 H29 N4 O9 P Cc1cc2c3c(....
16 4ZAB - 4LW C9 H7 F O2 c1ccc(cc1)....
17 6EVD - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
18 6EV6 - FZZ C22 H29 N4 O9 P Cc1cc2c3c(....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 6EV7 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
2 4ZA8 - F5C C9 H3 F5 O2 C(=C/C(=O)....
3 6EVB - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
4 6EV4 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
5 4ZA5 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
6 6EVA - 4MJ C30 H37 N4 O10 P Cc1cc2c3c(....
7 4ZA7 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
8 6EV9 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
9 6EV8 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
10 4ZA9 - 4MJ C30 H37 N4 O10 P Cc1cc2c3c(....
11 6EVC - F5C C9 H3 F5 O2 C(=C/C(=O)....
12 6EV5 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
13 4ZA4 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
14 4ZAA - 4M4 C9 H10 O2 COc1cc(ccc....
15 6EV3 - FZZ C22 H29 N4 O9 P Cc1cc2c3c(....
16 4ZAB - 4LW C9 H7 F O2 c1ccc(cc1)....
17 6EVD - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
18 6EV6 - FZZ C22 H29 N4 O9 P Cc1cc2c3c(....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ZAC - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
2 4S13 - 4VP C8 H8 O C=Cc1ccc(c....
3 6EVE - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
4 6EVF - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
5 6DA9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 6EV7 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
7 4ZA8 - F5C C9 H3 F5 O2 C(=C/C(=O)....
8 6EVB - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
9 6EV4 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
10 4ZA5 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
11 6EVA - 4MJ C30 H37 N4 O10 P Cc1cc2c3c(....
12 4ZA7 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
13 6EV9 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
14 6EV8 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
15 4ZA9 - 4MJ C30 H37 N4 O10 P Cc1cc2c3c(....
16 6EVC - F5C C9 H3 F5 O2 C(=C/C(=O)....
17 6EV5 - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
18 4ZA4 - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
19 4ZAA - 4M4 C9 H10 O2 COc1cc(ccc....
20 6EV3 - FZZ C22 H29 N4 O9 P Cc1cc2c3c(....
21 4ZAB - 4LW C9 H7 F O2 c1ccc(cc1)....
22 6EVD - BYN C22 H31 N4 O10 P Cc1cc2c3c(....
23 6EV6 - FZZ C22 H29 N4 O9 P Cc1cc2c3c(....
24 4ZAD - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4M4; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 4M4 1 1
2 V55 0.589744 0.818182
3 H7Y 0.575 0.904762
4 EUG 0.575 0.904762
5 CIY 0.55814 0.863636
6 N7I 0.511111 0.703704
7 FER 0.5 0.76
8 C9M 0.489362 0.678571
9 EOL 0.466667 0.952381
10 4HM 0.428571 0.666667
11 ZYC 0.425926 0.633333
12 3Z7 0.414634 0.75
13 CUR 0.403509 0.633333
Ligand no: 2; Ligand: 4LU; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 4LU 1 1
2 FNR 0.480769 0.903614
3 4MJ 0.460938 0.941176
4 FZZ 0.449153 0.953488
5 4LS 0.433628 0.894118
6 BYN 0.422764 0.987952
Ligand no: 3; Ligand: FZZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 FZZ 1 1
2 BYN 0.521368 0.964706
3 4LU 0.449153 0.953488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZA8; Ligand: 4LU; 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: 4za8.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZA8; Ligand: 4LU; 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: 4za8.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZA8; Ligand: FZZ; 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: 4za8.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZA8; Ligand: FZZ; 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: 4za8.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZA8; Ligand: F5C; 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: 4za8.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZA8; Ligand: F5C; 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: 4za8.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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