Receptor
PDB id Resolution Class Description Source Keywords
1NQX 1.82 Å EC: 2.5.1.78 CRYSTAL STRUCTURE OF LUMAZINE SYNTHASE FROM AQUIFEX AEOLICUS COMPLEX WITH INHIBITOR: 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YLA CID 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
PO4 A:1251;
B:2251;
C:3251;
D:4251;
E:5251;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
RLP A:1201;
B:2201;
C:3201;
D:4201;
E:5201;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
386.314 C14 H18 N4 O9 C(CC(...
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: RLP; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 RLP 1 1
2 1VY 0.586667 0.927536
3 DLZ 0.506494 0.887324
4 RBF 0.438202 0.833333
5 RS3 0.425532 0.789474
Similar Ligands (3D)
Ligand no: 1; Ligand: RLP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 RDL 0.8808
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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