Receptor
PDB id Resolution Class Description Source Keywords
1LBL 2.4 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE (IGPS) IN COMPLEX WITH 1-(O-CARBOXYPHENYLAMINO)-1- D EOXYRIBULOSE 5'-PHOSPHATE (CDRP) SULFOLOBUS SOLFATARICUS BETA BARREL TRYPTOPHAN BIOSYNTHESIS PROTEIN LIGAND COMPLEX SUBSTRATE COMPLEX LYASE
Ref.: THE CATALYTIC MECHANISM OF INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE: CRYSTAL STRUCTURES OF COMPLEXES OF THE ENZYME FROM SULFOLOBUS SOLFATARICUS WITH THE SUBSTRATE ANALOGUE, SUBSTRATE, AND PRODUCT J.MOL.BIOL. V. 319 757 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
137 A:300;
 Valid;
 none;
 Kd = 0.014 uM
351.246 C12 H18 N O9 P c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LBF 2.05 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF INDOLE-3-GLYCEROL PHOSPHATE SYNTASE (IGPS)WITH REDUCED 1-(O-CABOXYPHENYLAMINO)-1-DEOXYRIBULOSE 5 -PHOSPHATE (RCDRP) SULFOLOBUS SOLFATARICUS PROTEIN LIGAND COMPLEX BETA BARREL TRYPTOPHAN BIOSYNTHESIS SUBSTRATE ANALOGUE COMPLEX LYASE
Ref.: THE CATALYTIC MECHANISM OF INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE: CRYSTAL STRUCTURES OF COMPLEXES OF THE ENZYME FROM SULFOLOBUS SOLFATARICUS WITH SUBSTRATE ANALOGUE, SUBSTRATE, AND PRODUCT. J.MOL.BIOL. V. 319 757 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
7 3NZ1 - 3NY C6 H4 N4 O2 c1cc2c(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
7 3NZ1 - 3NY C6 H4 N4 O2 c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 137; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 137 1 1
2 0VR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 137; Similar ligands found: 1
No: Ligand Similarity coefficient
1 6EO 0.8622
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LBF; Ligand: 137; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1lbf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1JCM 137 44.9393
2 1JCM 137 44.9393
3 6Y88 137 48.9879
4 6Y88 137 48.9879
5 6Y88 137 48.9879
6 6Y88 137 48.9879
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