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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 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)....
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 = 4500 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: 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 T2P 0.679487 0.9375
6 T1P 0.679487 0.9375
7 T4P 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 with APoc: 56
This union binding pocket(no: 1) in the query (biounit: 2c94.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT None
2 5EHS 5OY None
3 5EHS 2JJ None
4 6AR9 3L4 None
5 2JBH 5GP None
6 2BOS GLA GAL GLC NBU None
7 3SJK LYS PRO VAL LEU ARG THR ALA 1.25
8 3G4Q MCH 1.36986
9 1KQR MNA 1.875
10 4RL4 PPV 2.5
11 3JUC PCA 2.61438
12 1X9I G6Q 3.125
13 2IVD ACJ 3.125
14 5YW5 ADE 3.125
15 2JK0 ASP 3.125
16 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 3.125
17 4DN8 BMA 3.20513
18 3B8I OXL 3.75
19 2NZ2 ASP 3.75
20 1W0H AMP 3.75
21 2B6N ALA PRO THR 4.375
22 2WE5 ADP 4.375
23 3BD9 A3P 5
24 5E5U MLI 5
25 5A04 BGC 5.625
26 4UBS DIF 5.625
27 4C2C ALA ALA ALA 5.625
28 5HV7 RBL 5.625
29 4LRJ ANP 5.625
30 4K7O EKZ 6.25
31 5DBX ANP 6.25
32 5L3S G 6.25
33 2YAK OSV 6.25
34 3Q60 ATP 6.25
35 5J3R GSH 6.25
36 2BVE PH5 6.72269
37 1D8C GLV 6.875
38 1P7T PYR 6.875
39 5EXK 5AD 6.875
40 3LA3 2FT 6.875
41 3E8N ATP 6.875
42 3E8N VRA 6.875
43 5N6N SUC 8.125
44 4X1Z FUC GAL NDG 8.75
45 3U7Q HCA 9.375
46 5NM7 GLY 10
47 2J5V PCA 10
48 4L9Z OXL 10
49 3PE2 E1B 11.25
50 3S6X SIA GAL BGC 11.875
51 5JZJ AN2 12.5
52 3K5I AIR 16.25
53 4WES HCA 16.875
54 4J6W C 21.9512
55 4J6W CDP 21.9512
56 6MJ7 ARG 25.4545
Pocket No.: 2; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 2c94.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2WBV SIA None
2 2D2F ADP 1.875
3 4L3L 5FI 1.875
4 3MVH WFE 3.125
5 5FYR INS 3.69128
6 4G5H UD7 4.375
7 1VBO MAN MAN MAN 4.69799
8 3FHI ANP 5
9 2QCS ANP 5
10 5HVJ ANP 6.25
11 4N2R AHR 6.25
12 2XZ9 PYR 8.75
13 2WTN FER 8.75
14 4YKI GLY 10
15 3QTP 2PG 10.625
16 3NOJ PYR 15
17 4D52 GXL 16.25
18 1KC7 PPR 21.25
Pocket No.: 3; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 2c94.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3OCP CMP None
2 3GD8 GOL 2.5
3 1W8S FBP 2.5
4 4ETZ C2E 3.75
5 4XJ7 ADE 5.625
6 4Q5H ANP 5.76923
7 5H4S RAM 8.125
8 4M3P HCS 9.375
Pocket No.: 4; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 2c94.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y02 HBX None
2 4ARU TLA 3.125
3 5MZI FYK 5
4 1LTZ HBI 6.25
5 3FIU POP 8.75
6 1U3D ANP 10
7 4GNC ASO 10.625
8 3KU0 ADE 15
Pocket No.: 5; Query (leader) PDB : 2C94; Ligand: TSF; Similar sites found with APoc: 11
This union binding pocket(no: 5) in the query (biounit: 2c94.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3AJM 4IP None
2 2XKO AKG 3.125
3 4MPO AMP 3.92157
4 3I7S PYR 4.375
5 4N14 WR7 6.25
6 3GDN MXN 8.125
7 4NAE 1GP 8.125
8 3SIX GDP 8.75
9 5TCI MLI 10
10 5FJJ MAN 13.125
11 5AZC PGT 15.625
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