Receptor
PDB id Resolution Class Description Source Keywords
1W19 2 Å EC: 2.5.1.9 LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 3 TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)PROPANE 1-PHOS MYCOBACTERIUM TUBERCULOSIS TRANSFERASE RIBOFLAVIN BIOSYNTHESIS LUMAZINE SYNTHASE INHBINDING
Ref.: CRYSTAL STRUCTURE OF LUMAZINE SYNTHASE FROM MYCOBAC TUBERCULOSIS AS A TARGET FOR RATIONAL DRUG DESIGN: MODE OF A NEW CLASS OF PURINETRIONE INHIBITORS(,) BIOCHEMISTRY V. 44 2746 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:1161;
B:1161;
C:632;
D:1161;
E:1161;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
D1D E:1166;
Invalid;
none;
submit data
152.235 C4 H8 O2 S2 C1[C@...
DTU A:1162;
B:1162;
Part of Protein;
Part of Protein;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
DTV C:1161;
D:1162;
E:1162;
Invalid;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
K A:1164;
A:1165;
A:1166;
B:1164;
B:1165;
B:1166;
C:1163;
C:1164;
C:1165;
D:1164;
D:1165;
E:1164;
E:1165;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
T1P A:1163;
Valid;
none;
submit data
440.3 C13 H21 N4 O11 P C(CN1...
T2P B:1163;
Valid;
none;
submit data
440.3 C13 H21 N4 O11 P C(CN1...
T4P D:1163;
E:1163;
Valid;
Valid;
none;
none;
submit data
440.3 C13 H21 N4 O11 P C(CN1...
T5P C:1162;
Valid;
none;
submit data
440.3 C13 H21 N4 O11 P C(CN1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2C94 1.9 Å EC: 2.5.1.9 LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 3 TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPP HOSPHATE MYCOBACTERIUM TUBERCULOSIS TRANSFERASE RIBOFLAVIN BIOSYNTHESIS MYCOBACTERIUM TUBERCULLUMAZINE SYNTHASE INHIBITOR BINDING
Ref.: STRUCTURAL AND THERMODYNAMIC INSIGHTS INTO THE BIND OF FIVE NOVEL INHIBITORS OF LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS. FEBS J. V. 273 4790 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2C97 Ka = 1380000 M^-1 JCL C8 H12 Cl N2 O6 P C(CCOP(=O)....
2 2C94 Ka = 6540000 M^-1 TSF C15 H23 F2 N4 O10 P C(CCN1C2=C....
3 1W19 - T1P C13 H21 N4 O11 P C(CN1C2=C(....
4 2C92 Ka = 474900 M^-1 TP6 C15 H25 N4 O11 P C(CCN1C2=C....
5 2VI5 Ki = 110 uM Y19 C12 H20 N4 O7 CCC(=O)N[C....
6 1W29 - TS0 C14 H23 N4 O11 P C(CCOP(=O)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2C97 Ka = 1380000 M^-1 JCL C8 H12 Cl N2 O6 P C(CCOP(=O)....
2 2C94 Ka = 6540000 M^-1 TSF C15 H23 F2 N4 O10 P C(CCN1C2=C....
3 1W19 - T1P C13 H21 N4 O11 P C(CN1C2=C(....
4 2C92 Ka = 474900 M^-1 TP6 C15 H25 N4 O11 P C(CCN1C2=C....
5 2VI5 Ki = 110 uM Y19 C12 H20 N4 O7 CCC(=O)N[C....
6 1W29 - TS0 C14 H23 N4 O11 P C(CCOP(=O)....
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: T1P; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 T4P 1 1
2 T5P 1 1
3 T2P 1 1
4 T1P 1 1
5 TS0 0.859155 0.987013
6 TS1 0.859155 0.987013
7 TP6 0.835616 0.987013
8 TSF 0.679487 0.9375
9 4LS 0.401961 0.811765
Ligand no: 2; Ligand: T2P; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 T4P 1 1
2 T5P 1 1
3 T2P 1 1
4 T1P 1 1
5 TS0 0.859155 0.987013
6 TS1 0.859155 0.987013
7 TP6 0.835616 0.987013
8 TSF 0.679487 0.9375
9 4LS 0.401961 0.811765
Ligand no: 3; Ligand: T4P; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 T4P 1 1
2 T5P 1 1
3 T2P 1 1
4 T1P 1 1
5 TS0 0.859155 0.987013
6 TS1 0.859155 0.987013
7 TP6 0.835616 0.987013
8 TSF 0.679487 0.9375
9 4LS 0.401961 0.811765
Ligand no: 4; Ligand: T5P; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 T4P 1 1
2 T5P 1 1
3 T2P 1 1
4 T1P 1 1
5 TS0 0.859155 0.987013
6 TS1 0.859155 0.987013
7 TP6 0.835616 0.987013
8 TSF 0.679487 0.9375
9 4LS 0.401961 0.811765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C94; Ligand: TSF; 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: 2c94.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2C94; Ligand: TSF; 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: 2c94.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2C94; Ligand: TSF; 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: 2c94.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2C94; Ligand: TSF; 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: 2c94.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2C94; Ligand: TSF; 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: 2c94.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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