Receptor
PDB id Resolution Class Description Source Keywords
5KO7 2.25 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HALISCOMENOBACTER HYDROSSIS IODOTYROSIN DEIODINASE (IYD) BOUND TO FMN 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;
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456.344 C17 H21 N4 O9 P Cc1cc...
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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 383 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 337 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 (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 : 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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