Receptor
PDB id Resolution Class Description Source Keywords
5KRD 2.1 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HALISCOMENOBACTER HYDROSSIS IODOTYROSIN DEIODINASE (IYD) BOUND TO FMN AND 2-IODOPHENOL (2IP) HALISCOMENOBACTER HYDROSSIS (STRAIN AT/ DSM 1100 / LMG 10767 / O) OXIDOREDUCTASE
Ref.: ACTIVE SITE BINDING IS NOT SUFFICIENT FOR REDUCTIVE DEIODINATION BY IODOTYROSINE DEIODINASE. BIOCHEMISTRY V. 56 1130 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
6X8 A:302;
B:302;
Valid;
Valid;
none;
none;
Kd = 67 uM
220.008 C6 H5 I O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KO8 2.15 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HALISCOMENOBACTER HYDROSSIS IODOTYROSIN DEIODINASE (IYD) BOUND TO FMN AND MONO-IODOTYROSINE (I-TYR) HALISCOMENOBACTER HYDROSSIS (STRAIN AT/ DSM 1100 / LMG 10767 / O) HALISCOMENOBACTER HYDROSSIS IODOTYROSINE DEIODINASE FLAVINMONONUCLEOTIDE OXIDOREDUCTASE
Ref.: ACTIVE SITE BINDING IS NOT SUFFICIENT FOR REDUCTIVE DEIODINATION BY IODOTYROSINE DEIODINASE. BIOCHEMISTRY V. 56 1130 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 5KRD Kd = 67 uM 6X8 C6 H5 I O c1ccc(c(c1....
2 5KO7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5KO8 Kd = 8.2 uM IYR C9 H10 I N O3 c1cc(c(cc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 5KRD Kd = 67 uM 6X8 C6 H5 I O c1ccc(c(c1....
2 5KO7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5KO8 Kd = 8.2 uM IYR C9 H10 I N O3 c1cc(c(cc1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3GFD - IYR C9 H10 I N O3 c1cc(c(cc1....
2 3TNZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GB5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4TTB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5YAK Kd = 1.5 uM YOF C9 H10 F N O3 c1cc(c(cc1....
6 5KRD Kd = 67 uM 6X8 C6 H5 I O c1ccc(c(c1....
7 5KO7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 5KO8 Kd = 8.2 uM IYR C9 H10 I N O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: 6X8; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6X8 1 1
2 CAQ 0.5 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KO8; Ligand: IYR; 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: 5ko8.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KO8; Ligand: IYR; 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: 5ko8.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KO8; 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: 5ko8.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5KO8; 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: 5ko8.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5KO8; Ligand: IYR; 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: 5ko8.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5KO8; Ligand: IYR; 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: 5ko8.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5KO8; 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: 5ko8.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 5KO8; 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: 5ko8.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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