Receptor
PDB id Resolution Class Description Source Keywords
6DA9 2.05 Å EC: 4.1.1.- CRYSTAL STRUCTURE OF THE TTND DECARBOXYLASE FROM THE TAUTOMY BIOSYNTHESIS PATHWAY OF STREPTOMYCES GRISEOCHROMOGENES WITHA T 2.05 A RESOLUTION STREPTOMYCES GRISEOCHROMOGENES TTND DECARBOXYLASE TAUTOMYCETIN BIOSYNTHESIS PRFMN BINDINSTRUCTURAL GENOMICS PSI-BIOLOGY ENZYME DISCOVERY FOR NATUPRODUCT BIOSYNTHESIS NATPRO
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF TTND PRENYLATED FMN-DEPENDENT DECARBOXYLASE FROM THE TAU BIOSYNTHETIC PATHWAY. ACS CHEM. BIOL. V. 13 2728 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:512;
A:509;
A:506;
A:513;
A:508;
A:510;
A:507;
A:504;
A:511;
A:503;
A:505;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
FMN A:501;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
UNL A:514;
 Invalid;
 none;
 submit data
n/a NULL NULL
MN A:502;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DA9 2.05 Å EC: 4.1.1.- CRYSTAL STRUCTURE OF THE TTND DECARBOXYLASE FROM THE TAUTOMY BIOSYNTHESIS PATHWAY OF STREPTOMYCES GRISEOCHROMOGENES WITHA T 2.05 A RESOLUTION STREPTOMYCES GRISEOCHROMOGENES TTND DECARBOXYLASE TAUTOMYCETIN BIOSYNTHESIS PRFMN BINDINSTRUCTURAL GENOMICS PSI-BIOLOGY ENZYME DISCOVERY FOR NATUPRODUCT BIOSYNTHESIS NATPRO
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF TTND PRENYLATED FMN-DEPENDENT DECARBOXYLASE FROM THE TAU BIOSYNTHETIC PATHWAY. ACS CHEM. BIOL. V. 13 2728 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6DA9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6DA9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 (2D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DA9; 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: 1) in the query (biounit: 6da9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6DA9; 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: 2) in the query (biounit: 6da9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6DA9; 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: 3) in the query (biounit: 6da9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6DA9; 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: 4) in the query (biounit: 6da9.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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