Receptor
PDB id Resolution Class Description Source Keywords
2C94 1.9 Å EC: 2.5.1.9 LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 D IFLUOROPENTANE-1-PHOSPHATE 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:1161;
A:1162;
A:1163;
A:1164;
B:1161;
B:1162;
B:1163;
B:1164;
C:1161;
C:1162;
D:1161;
D:1162;
D:1163;
D:1164;
E:1161;
E:1162;
E:1163;
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;
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;
none;
none;
none;
none;
submit data
39.098 K [K+]
TSF A:701;
B:701;
C:701;
D:701;
E:701;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
Ka = 6540000 M^-1
488.334 C15 H23 F2 N4 O10 P C(CCN...
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-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 D IFLUOROPENTANE-1-PHOSPHATE 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 = 4500 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 7 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 = 4500 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 (14)
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....
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 = 4500 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)....
7 1NQX - RLP C14 H18 N4 O9 C(CC(=O)O)....
8 1NQU - RDL C11 H14 N4 O8 C([C@@H]([....
9 1NQW - 5YL C14 H26 N3 O9 P C(CCC1=C(N....
10 1NQV - LMZ C9 H14 N4 O7 C([C@@H]([....
11 1RVV - INI C9 H14 N4 O8 C([C@@H]([....
12 1KYV Kd = 1.2 uM RBF C17 H20 N4 O6 Cc1cc2c(cc....
13 1KYY - INI C9 H14 N4 O8 C([C@@H]([....
14 1EJB - INJ C14 H26 N3 O9 P C(CCc1c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TSF; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 TSF 1 1
2 TS0 0.705128 0.95
3 TS1 0.705128 0.95
4 TP6 0.6875 0.95
5 T4P 0.679487 0.9375
6 T1P 0.679487 0.9375
7 T2P 0.679487 0.9375
8 T5P 0.679487 0.9375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 2c94.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K55 H6P 0.01761 0.42357 None
2 5H2U 1N1 0.009766 0.41284 1.25
3 3SJK LYS PRO VAL LEU ARG THR ALA 0.04319 0.4104 1.25
4 4RL4 PPV 0.02887 0.40548 2.5
5 3JUC PCA 0.03896 0.41295 2.61438
6 2G30 ALA ALA PHE 0.0001128 0.51104 3.125
7 2PNC CLU 0.02099 0.42465 3.125
8 2IVD ACJ 0.03203 0.40475 3.125
9 4DN8 BMA 0.02018 0.40158 3.20513
10 4L4J NAG NAG BMA MAN NAG 0.04786 0.41084 3.75
11 2NZ2 ASP 0.008386 0.40587 3.75
12 2B6N ALA PRO THR 0.01169 0.42844 4.375
13 1VBO MAN MAN MAN 0.04718 0.40272 4.69799
14 3SAO DBH 0.00848 0.44635 5
15 4C2C ALA ALA ALA 0.01809 0.41477 5.625
16 4LRJ ANP 0.02382 0.40104 5.625
17 4K7O EKZ 0.01781 0.43011 6.25
18 4KBA 1QM 0.007325 0.4294 6.25
19 5HVJ ANP 0.04942 0.40631 6.25
20 2BVE PH5 0.04037 0.40521 6.72269
21 1D8C GLV 0.01462 0.43945 6.875
22 1P7T PYR 0.02391 0.43158 6.875
23 2XG5 EC5 0.008474 0.44335 8.125
24 2XG5 EC2 0.008474 0.44335 8.125
25 3SIX GDP 0.02727 0.40478 8.75
26 2J5V PCA 0.046 0.40112 10
27 3QTP 2PG 0.04588 0.40018 10.625
28 3S6X SIA GAL BGC 0.0386 0.41016 11.875
29 4DSU BZI 0.003688 0.46645 13.125
30 3NOJ PYR 0.01786 0.42663 15
Pocket No.: 2; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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