Receptor
PDB id Resolution Class Description Source Keywords
4PZV 1.7 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF FRANCISELLA TULARENSIS HPPK-DHPS IN COM BISUBSTRATE ANALOG HPPK INHIBITOR J1D FRANCISELLA TULARENSIS SUBSP. TULARENSORGANISM_TAXID: 177416 FERREDOXIN-LIKE FOLD; TIM BARREL FOLD TRANSFERASE ATP BINDPHOSPHORYLATION
Ref.: STRUCTURAL ENZYMOLOGY AND INHIBITION OF THE BI-FUNC FOLATE PATHWAY ENZYME HPPK-DHPS FROM THE BIOWARFARE FRANCISELLA TULARENSIS. FEBS J. V. 281 4123 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:508;
A:504;
A:507;
A:506;
A:505;
A:503;
A:502;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
J1D A:501;
 Valid;
 none;
 Kd = 2 uM
634.625 C23 H30 N12 O8 S CC1(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PZV 1.7 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF FRANCISELLA TULARENSIS HPPK-DHPS IN COM BISUBSTRATE ANALOG HPPK INHIBITOR J1D FRANCISELLA TULARENSIS SUBSP. TULARENSORGANISM_TAXID: 177416 FERREDOXIN-LIKE FOLD; TIM BARREL FOLD TRANSFERASE ATP BINDPHOSPHORYLATION
Ref.: STRUCTURAL ENZYMOLOGY AND INHIBITION OF THE BI-FUNC FOLATE PATHWAY ENZYME HPPK-DHPS FROM THE BIOWARFARE FRANCISELLA TULARENSIS. FEBS J. V. 281 4123 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4PZV Kd = 2 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
2 3MCN - B57 C4 H5 N5 O3 C1(=C(N=C(....
3 3MCO - PH2 C7 H9 N5 O2 C1C(=NC2=C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4PZV Kd = 2 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
2 3MCN - B57 C4 H5 N5 O3 C1(=C(N=C(....
3 3MCO - PH2 C7 H9 N5 O2 C1C(=NC2=C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4PZV Kd = 2 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
2 3MCN - B57 C4 H5 N5 O3 C1(=C(N=C(....
3 3MCO - PH2 C7 H9 N5 O2 C1C(=NC2=C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J1D; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 J1D 1 1
2 J1L 0.617647 0.959596
3 J1C 0.588235 0.877551
4 H73 0.559441 0.868687
5 J1B 0.458904 0.858586
6 RAB 0.415094 0.625
7 ADN 0.415094 0.625
8 XYA 0.415094 0.625
9 MTA 0.410714 0.628866
10 A4P 0.408451 0.78
11 5N5 0.407407 0.642105
12 GJV 0.40678 0.701031
13 TSB 0.40625 0.708738
14 6RE 0.405172 0.708333
15 MHZ 0.404959 0.660194
16 G5A 0.403226 0.728155
Similar Ligands (3D)
Ligand no: 1; Ligand: J1D; 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 : 4PZV; Ligand: J1D; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 4pzv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5ETR 5RW 44.0994
2 5ETR APC 44.0994
3 2QX0 PH2 45.283
4 2QX0 PH2 45.283
5 1CBK ROI 46.875
6 1CBK ROI 46.875
7 2BMB PMM 49.6437
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