Receptor
PDB id Resolution Class Description Source Keywords
1NQW 2.2 Å EC: 2.5.1.78 CRYSTAL STRUCTURE OF LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS COMPLEX WITH INHIBITOR: 5-(6-D-RIBITYLAMINO-2,4(1H,3H) P YRIMIDINEDIONE-5-YL)-1-PENTYL-PHOSPHONIC ACID AQUIFEX AEOLICUS LUMAZINE SYNTHASE AQUIFEX AEOLICUS INHIBITOR COMPLEX VITABIOSYNTHESIS CATALYTIC MECHANISM TRANSFERASE
Ref.: A STRUCTURE-BASED MODEL OF THE REACTION CATALYZED B LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS. J.MOL.BIOL. V. 328 167 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5YL A:1201;
B:2201;
C:3201;
D:4201;
E:5201;
 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
1NQU 1.75 Å EC: 2.5.1.78 CRYSTAL STRUCTURE OF LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS COMPLEX WITH INHIBITOR: 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE AQUIFEX AEOLICUS LUMAZINE SYNTHASE AQUIFEX AEOLICUS INHIBITOR COMPLEX VITABIOSYNTHESIS CATALYTIC MECHANISM TRANSFERASE
Ref.: A STRUCTURE-BASED MODEL OF THE REACTION CATALYZED B LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS. J.MOL.BIOL. V. 328 167 2003
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1NQX - RLP C14 H18 N4 O9 C(CC(=O)O)....
2 1NQU - RDL C11 H14 N4 O8 C([C@@H]([....
3 1NQW - 5YL C14 H26 N3 O9 P C(CCC1=C(N....
4 1NQV - LMZ C9 H14 N4 O7 C([C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1NQX - RLP C14 H18 N4 O9 C(CC(=O)O)....
2 1NQU - RDL C11 H14 N4 O8 C([C@@H]([....
3 1NQW - 5YL C14 H26 N3 O9 P C(CCC1=C(N....
4 1NQV - LMZ C9 H14 N4 O7 C([C@@H]([....
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: 5YL; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 5YL 1 1
2 LMZ 0.465753 0.808219
3 INJ 0.445783 0.835616
4 INI 0.434211 0.769231
5 2LJ 0.419753 0.77027
Similar Ligands (3D)
Ligand no: 1; Ligand: 5YL; Similar ligands found: 6
No: Ligand Similarity coefficient
1 TS1 0.8871
2 T5P 0.8796
3 TP6 0.8791
4 TS0 0.8782
5 T4P 0.8698
6 T1P 0.8682
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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