Receptor
PDB id Resolution Class Description Source Keywords
2G9Z 1.96 Å EC: 2.7.6.2 THIAMIN PYROPHOSPHOKINASE FROM CANDIDA ALBICANS CANDIDA ALBICANS THIAMIN-PNP TPK THIAMIN PYROPHOSPHOKINASE STRUCTURAL GENOPROFUN BACTERIAL TARGETS AT IGS-CNRS FRANCE BIGS TRANSF
Ref.: STRUCTURAL CHARACTERIZATION OF CA1462, THE CANDIDA THIAMINE PYROPHOSPHOKINASE. BMC STRUCT.BIOL. V. 8 33 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:705;
B:706;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:702;
A:704;
A:801;
B:701;
B:703;
B:802;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:707;
B:708;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
VNP A:602;
B:601;
Valid;
Valid;
none;
none;
submit data
424.33 C12 H20 N5 O6 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2G9Z 1.96 Å EC: 2.7.6.2 THIAMIN PYROPHOSPHOKINASE FROM CANDIDA ALBICANS CANDIDA ALBICANS THIAMIN-PNP TPK THIAMIN PYROPHOSPHOKINASE STRUCTURAL GENOPROFUN BACTERIAL TARGETS AT IGS-CNRS FRANCE BIGS TRANSF
Ref.: STRUCTURAL CHARACTERIZATION OF CA1462, THE CANDIDA THIAMINE PYROPHOSPHOKINASE. BMC STRUCT.BIOL. V. 8 33 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2HH9 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2G9Z - VNP C12 H20 N5 O6 P2 S Cc1c(sc[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 2HH9 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2G9Z - VNP C12 H20 N5 O6 P2 S Cc1c(sc[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 2HH9 - VIB C12 H17 N4 O S Cc1c(sc[n+....
2 2G9Z - VNP C12 H20 N5 O6 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VNP; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 VNP 1 1
2 TPS 0.791667 0.917808
3 TPP 0.721519 0.958904
4 TMV 0.703704 0.92
5 TDP 0.703704 0.945205
6 V4E 0.686747 0.958904
7 VIB 0.621622 0.72
8 FTP 0.551724 0.802632
9 NDQ 0.550562 0.898734
10 2TP 0.516484 0.921053
11 N1T 0.457447 0.945205
12 PYI 0.431579 0.851351
Similar Ligands (3D)
Ligand no: 1; Ligand: VNP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2G9Z; Ligand: VNP; 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: 2g9z.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2G9Z; Ligand: VNP; 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: 2g9z.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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