Receptor
PDB id Resolution Class Description Source Keywords
1IG3 1.9 Å EC: 2.7.6.2 MOUSE THIAMIN PYROPHOSPHOKINASE COMPLEXED WITH THIAMIN MUS MUSCULUS BETA BARREL ALPHA/BETA/ALPHA SANDWICH TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THIAMIN PYROPHOSPHOKINASE. J.MOL.BIOL. V. 310 195 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:602;
A:603;
A:604;
A:605;
A:609;
A:610;
A:612;
A:613;
A:616;
B:606;
B:607;
B:608;
B:611;
B:615;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
VIB A:502;
B:501;
Valid;
Valid;
none;
none;
submit data
265.355 C12 H17 N4 O S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IG3 1.9 Å EC: 2.7.6.2 MOUSE THIAMIN PYROPHOSPHOKINASE COMPLEXED WITH THIAMIN MUS MUSCULUS BETA BARREL ALPHA/BETA/ALPHA SANDWICH TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THIAMIN PYROPHOSPHOKINASE. J.MOL.BIOL. V. 310 195 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1IG3 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2F17 - PYI C14 H21 N4 O7 P2 Cc1c(ccc[n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1IG3 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2F17 - PYI C14 H21 N4 O7 P2 Cc1c(ccc[n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1IG3 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2F17 - PYI C14 H21 N4 O7 P2 Cc1c(ccc[n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VIB; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 VIB 1 1
2 TPS 0.686567 0.782609
3 TPP 0.621622 0.75
4 VNP 0.621622 0.72
5 TDP 0.605263 0.760563
6 TMV 0.605263 0.739726
7 V4E 0.589744 0.75
8 FTP 0.469136 0.73913
9 2TP 0.435294 0.697368
10 HMH 0.421053 0.603448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IG3; Ligand: VIB; 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: 1ig3.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IG3; Ligand: VIB; 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: 1ig3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IG3; Ligand: VIB; 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: 1ig3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IG3; Ligand: VIB; 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: 1ig3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IG3; Ligand: VIB; 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: 1ig3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IG3; Ligand: VIB; 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: 1ig3.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1IG3; Ligand: VIB; 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: 1ig3.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1IG3; Ligand: VIB; 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: 1ig3.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1IG3; Ligand: VIB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1ig3.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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