Receptor
PDB id Resolution Class Description Source Keywords
5B48 2.5 Å EC: 1.2.7.- 2-OXOACID:FERREDOXIN OXIDOREDUCTASE 1 FROM SULFOLOBUS TOKODA SULFOLOBUS TOKODAII STR. 7 OXIDOREDUCTASE THIAMIN PYROPHOSPHATE IRON-SULFUR CLUSTER FERREDOXIN
Ref.: CRYSTAL STRUCTURES OF ARCHAEAL 2-OXOACID:FERREDOXIN OXIDOREDUCTASES FROM SULFOLOBUS TOKODAII SCI REP V. 6 33061 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TDN B:402;
Valid;
none;
submit data
482.386 C15 H24 N4 O8 P2 S CC/C(...
MG B:403;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SF4 B:401;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5B48 2.5 Å EC: 1.2.7.- 2-OXOACID:FERREDOXIN OXIDOREDUCTASE 1 FROM SULFOLOBUS TOKODA SULFOLOBUS TOKODAII STR. 7 OXIDOREDUCTASE THIAMIN PYROPHOSPHATE IRON-SULFUR CLUSTER FERREDOXIN
Ref.: CRYSTAL STRUCTURES OF ARCHAEAL 2-OXOACID:FERREDOXIN OXIDOREDUCTASES FROM SULFOLOBUS TOKODAII SCI REP V. 6 33061 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5B48 - TDN C15 H24 N4 O8 P2 S CC/C(=C1/N....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5B48 - TDN C15 H24 N4 O8 P2 S CC/C(=C1/N....
2 5B47 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5B46 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5B48 - TDN C15 H24 N4 O8 P2 S CC/C(=C1/N....
2 5B47 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5B46 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TDN; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 TDN 1 1
2 THD 0.864198 0.9375
3 8N9 0.864198 0.9375
4 TDM 0.814815 0.973684
5 TD7 0.813953 0.949367
6 TZD 0.690476 0.8875
7 8FL 0.565217 0.898734
8 8EL 0.565217 0.898734
9 QSP 0.518868 0.902439
10 ZP1 0.482143 0.914634
11 8EF 0.45 0.839506
12 TPU 0.43299 0.759036
13 TPW 0.428571 0.805195
14 1TP 0.425926 0.853659
15 TDW 0.423077 0.897436
16 TPP 0.415842 0.871795
17 PYI 0.415842 0.772152
18 S1T 0.413462 0.818182
19 R1T 0.413462 0.818182
20 G8G 0.41 0.835443
21 HTL 0.409524 0.886076
22 TOG 0.405405 0.876543
23 THY 0.40367 0.898734
24 1U0 0.401869 0.8
25 TDL 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: TDN; Similar ligands found: 7
No: Ligand Similarity coefficient
1 5SR 0.9500
2 AUJ 0.8802
3 TPP PYR 0.8783
4 THV 0.8739
5 TDP COI 0.8667
6 WWF 0.8599
7 TDP 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5B48; Ligand: TDN; 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: 5b48.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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