Receptor
PDB id Resolution Class Description Source Keywords
4KQ6 2.24 Å EC: 2.5.1.78 PRODUCT COMPLEX OF LUMAZINE SYNTHASE FROM CANDIDA GLABRATA CANDIDA GLABRATA LUMAZINE SYNTHASE RIBOFLAVIN BIOSYNTHESIS TRANSFERASE
Ref.: CATALYSIS PRODUCT CAPTURED IN LUMAZINE SYNTHASE FRO FUNGAL PATHOGEN CANDIDA GLABRATA. ACTA CRYSTALLOGR.,SECT.D V. 69 1580 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 H:201;
A:202;
C:201;
E:202;
E:201;
I:202;
I:201;
F:202;
C:202;
F:201;
J:203;
A:201;
F:203;
D:202;
G:202;
C:203;
H:202;
J:201;
J:202;
B:202;
G:201;
D:201;
B:201;
G:203;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL E:203;
I:203;
J:204;
G:204;
D:203;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
DLZ I:204;
C:204;
Valid;
Valid;
none;
none;
submit data
326.305 C13 H18 N4 O6 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KQ6 2.24 Å EC: 2.5.1.78 PRODUCT COMPLEX OF LUMAZINE SYNTHASE FROM CANDIDA GLABRATA CANDIDA GLABRATA LUMAZINE SYNTHASE RIBOFLAVIN BIOSYNTHESIS TRANSFERASE
Ref.: CATALYSIS PRODUCT CAPTURED IN LUMAZINE SYNTHASE FRO FUNGAL PATHOGEN CANDIDA GLABRATA. ACTA CRYSTALLOGR.,SECT.D V. 69 1580 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KQ6 - DLZ C13 H18 N4 O6 CC1=C(N(C2....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 4 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
Ligand no: 1; Ligand: DLZ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 DLZ 1 1
2 1VY 0.698413 0.955882
3 RBF 0.546667 0.885714
4 RLP 0.506494 0.887324
5 RS3 0.506173 0.837838
6 FMN 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KQ6; Ligand: DLZ; 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: 4kq6.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KQ6; Ligand: DLZ; 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: 4kq6.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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