Receptor
PDB id Resolution Class Description Source Keywords
1EJB 1.85 Å EC: 2.5.1.78 LUMAZINE SYNTHASE FROM SACCHAROMYCES CEREVISIAE SACCHAROMYCES CEREVISIAE LUMAZINE SYNTHASE SACCHAROMYCES CEREVISIAE X-RAY STRUCTUREANALYSIS INHIBITOR COMPLEX VITAMIN BIOSYNTHESIS TRANSFER
Ref.: THE ATOMIC STRUCTURE OF PENTAMERIC LUMAZINE SYNTHAS SACCHAROMYCES CEREVISIAE AT 1.85 A RESOLUTION REVEA BINDING MODE OF A PHOSPHONATE INTERMEDIATE ANALOGUE J.MOL.BIOL. V. 299 181 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
INJ A:200;
B:300;
C:400;
D:600;
E:800;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
411.345 C14 H26 N3 O9 P C(CCc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EJB 1.85 Å EC: 2.5.1.78 LUMAZINE SYNTHASE FROM SACCHAROMYCES CEREVISIAE SACCHAROMYCES CEREVISIAE LUMAZINE SYNTHASE SACCHAROMYCES CEREVISIAE X-RAY STRUCTUREANALYSIS INHIBITOR COMPLEX VITAMIN BIOSYNTHESIS TRANSFER
Ref.: THE ATOMIC STRUCTURE OF PENTAMERIC LUMAZINE SYNTHAS SACCHAROMYCES CEREVISIAE AT 1.85 A RESOLUTION REVEA BINDING MODE OF A PHOSPHONATE INTERMEDIATE ANALOGUE J.MOL.BIOL. V. 299 181 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1EJB - INJ C14 H26 N3 O9 P C(CCc1c(nc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4KQ6 - DLZ C13 H18 N4 O6 CC1=C(N(C2....
2 1EJB - INJ C14 H26 N3 O9 P C(CCc1c(nc....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4KQ6 - DLZ C13 H18 N4 O6 CC1=C(N(C2....
2 2C97 Ka = 1380000 M^-1 JCL C8 H12 Cl N2 O6 P C(CCOP(=O)....
3 2C94 Ka = 6540000 M^-1 TSF C15 H23 F2 N4 O10 P C(CCN1C2=C....
4 1W19 - T1P C13 H21 N4 O11 P C(CN1C2=C(....
5 2C92 Ka = 474900 M^-1 TP6 C15 H25 N4 O11 P C(CCN1C2=C....
6 2VI5 Ki = 110 uM Y19 C12 H20 N4 O7 CCC(=O)N[C....
7 1W29 - TS0 C14 H23 N4 O11 P C(CCOP(=O)....
8 1NQX - RLP C14 H18 N4 O9 C(CC(=O)O)....
9 1NQU - RDL C11 H14 N4 O8 C([C@@H]([....
10 1NQW - 5YL C14 H26 N3 O9 P C(CCC1=C(N....
11 1NQV - LMZ C9 H14 N4 O7 C([C@@H]([....
12 1RVV - INI C9 H14 N4 O8 C([C@@H]([....
13 1KYV Kd = 1.2 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
14 1KYY - INI C9 H14 N4 O8 C([C@@H]([....
15 1EJB - INJ C14 H26 N3 O9 P C(CCc1c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: INJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 INJ 1 1
2 5YL 0.445783 0.835616
Similar Ligands (3D)
Ligand no: 1; Ligand: INJ; Similar ligands found: 8
No: Ligand Similarity coefficient
1 TS0 0.9051
2 TP6 0.9021
3 TS1 0.8990
4 T5P 0.8877
5 T2P 0.8864
6 T1P 0.8823
7 T4P 0.8808
8 TSF 0.8766
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EJB; Ligand: INJ; 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: 1ejb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EJB; Ligand: INJ; 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: 1ejb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EJB; Ligand: INJ; 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: 1ejb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EJB; Ligand: INJ; 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: 1ejb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1EJB; Ligand: INJ; 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: 1ejb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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