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Receptor
PDB id Resolution Class Description Source Keywords
4e28 2.3 Å EC: 2.1.1.45 STRUCTURE OF HUMAN THYMIDYLATE SYNTHASE IN INACTIVE CONFORMA A NOVEL NON-PEPTIDIC INHIBITOR HOMO SAPIENS HUMAN THYMIDYLATE SYNTHASE (HTS) INACTIVE CONFORMATION HTS-COMPLEX TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: INHIBITOR OF OVARIAN CANCER CELLS GROWTH BY VIRTUAL SCREENING: A NEW THIAZOLE DERIVATIVE TARGETING HUMA THYMIDYLATE SYNTHASE. J.MED.CHEM. V. 55 10272 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0MZ A:403;
Valid;
none;
Ki = 1.3 uM
436.408 C19 H15 F3 N4 O3 S c1ccc...
9MZ A:404;
Valid;
none;
submit data
436.408 C19 H15 F3 N4 O3 S c1ccc...
SO4 A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E28 2.3 Å EC: 2.1.1.45 STRUCTURE OF HUMAN THYMIDYLATE SYNTHASE IN INACTIVE CONFORMA A NOVEL NON-PEPTIDIC INHIBITOR HOMO SAPIENS HUMAN THYMIDYLATE SYNTHASE (HTS) INACTIVE CONFORMATION HTS-COMPLEX TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: INHIBITOR OF OVARIAN CANCER CELLS GROWTH BY VIRTUAL SCREENING: A NEW THIAZOLE DERIVATIVE TARGETING HUMA THYMIDYLATE SYNTHASE. J.MED.CHEM. V. 55 10272 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4E28 Ki = 1.3 uM 0MZ C19 H15 F3 N4 O3 S c1ccc(c(c1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4E28 Ki = 1.3 uM 0MZ C19 H15 F3 N4 O3 S c1ccc(c(c1....
2 5X66 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
3 1I00 Kd = 0.46 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
4 1HVY - D16 C21 H22 N4 O6 S CC1=NC(=O)....
5 5X67 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
6 5X5D Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
7 5H39 - UMP C9 H13 N2 O8 P C1[C@@H]([....
8 5H3A - D16 C21 H22 N4 O6 S CC1=NC(=O)....
9 1F28 Ki = 16 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
10 2AAZ - UMP C9 H13 N2 O8 P C1[C@@H]([....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4E28 Ki = 1.3 uM 0MZ C19 H15 F3 N4 O3 S c1ccc(c(c1....
2 1LCA - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 1VZC - UFP C9 H12 F N2 O8 P C1[C@@H]([....
4 1LCB - TMP C10 H15 N2 O8 P CC1=CN(C(=....
5 1BO7 - U C9 H13 N2 O9 P C1=CN(C(=O....
6 2G8A - UMP C9 H13 N2 O8 P C1[C@@H]([....
7 1JMI Kd = 0.87 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
8 1VZE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
9 1BO8 - U C9 H13 N2 O9 P C1=CN(C(=O....
10 1BPJ - UMP C9 H13 N2 O8 P C1[C@@H]([....
11 1VZA - UMP C9 H13 N2 O8 P C1[C@@H]([....
12 1NJE Kd = 160 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
13 1JMH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1TSL Ki = 0.7 uM A15 C24 H14 Cl2 O4 c1cc2cccc3....
15 2G86 Kd = 0.44 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
16 1VZD - UFP C9 H12 F N2 O8 P C1[C@@H]([....
17 1NJD Kd = 2.7 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
18 1BP6 - UMP C9 H13 N2 O8 P C1[C@@H]([....
19 1TVV - UMP C9 H13 N2 O8 P C1[C@@H]([....
20 1TVU - UMP C9 H13 N2 O8 P C1[C@@H]([....
21 1NJC Kd = 2.8 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
22 1LCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 1TSY Kd = 11 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
24 1BP0 Kd = 4 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
25 1NJA Kd = 0.49 uM DCM C9 H14 N3 O7 P C1[C@@H]([....
26 1VZB - UMP C9 H13 N2 O8 P C1[C@@H]([....
27 2G89 - UMP C9 H13 N2 O8 P C1[C@@H]([....
28 1TSX - UMP C9 H13 N2 O8 P C1[C@@H]([....
29 1JMF Kd = 1.7 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
30 1JMG Kd = 0.85 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
31 1TVW - UMP C9 H13 N2 O8 P C1[C@@H]([....
32 2G8D - UMP C9 H13 N2 O8 P C1[C@@H]([....
33 5X66 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
34 1I00 Kd = 0.46 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
35 1HVY - D16 C21 H22 N4 O6 S CC1=NC(=O)....
36 5X67 Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
37 5X5D Kd = 1.19 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
38 1BJG - TMF C20 H21 N7 O6 c1cc(ccc1C....
39 2VET - UMP C9 H13 N2 O8 P C1[C@@H]([....
40 2FTO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
41 1TYS Kd = 3.27 uM DHF C19 H21 N7 O6 c1cc(ccc1C....
42 2BBQ - PFG C39 H44 N8 O15 C#CC[N@](C....
43 1BID - UMP C9 H13 N2 O8 P C1[C@@H]([....
44 4LRR Ki = 6 uM CF9 C18 H9 N O6 c1cc2c(ccc....
45 1AOB - DDU C9 H12 N2 O4 C[C@@H]1[C....
46 1F4E Ki = 1.1 mM TPR C12 H15 N O4 S Cc1ccc(cc1....
47 1BDU - DUR C9 H12 N2 O5 C1[C@@H]([....
48 1TRG - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
49 2TSC - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
50 2KCE Ki = 0.67 uM D16 C21 H22 N4 O6 S CC1=NC(=O)....
51 5J7W Ki = 13 uM MTX C20 H22 N8 O5 CN(Cc1cnc2....
52 5H39 - UMP C9 H13 N2 O8 P C1[C@@H]([....
53 5H3A - D16 C21 H22 N4 O6 S CC1=NC(=O)....
54 1F28 Ki = 16 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
55 2AAZ - UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0MZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0MZ 1 1
2 9MZ 0.584158 0.935484
Ligand no: 2; Ligand: 9MZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 9MZ 1 1
2 0MZ 0.584158 0.935484
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4E28; Ligand: 9MZ; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 4e28.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5EQ0 5R0 PHE ALA LEU ELY 5R5 None
2 2Z3Y F2N 1.84615
3 4P5E N6P 1.97368
4 1Z45 UPG 2.46154
5 5CFT 51G 2.7027
6 5CFT APC 2.7027
7 2VZZ SCA 2.75229
8 2BII MTV 2.76923
9 1PFY MSP 2.76923
10 1N0U SO1 2.76923
11 3TBK ANP 3.07692
12 4OMJ 2TX 3.23741
13 2C42 PYR 3.69231
14 2C42 TPP 3.69231
15 5D9J 0N8 3.74332
16 3SM2 478 3.78788
17 1EP2 FAD 4
18 3FPF MTA 4.02685
19 3FPF TNA 4.02685
20 4CS4 ANP 4.37956
21 4CS4 AXZ 4.37956
22 5CX6 CDP 4.61538
23 3HRD FAD 4.61538
24 2IW1 U2F 4.61538
25 4WJT NAG 4.79042
26 1EQ2 ADQ 5.16129
27 5G5G FAD 5.24017
28 4KBY C2E 5.31401
29 2UYN 2KT 5.42636
30 4M52 FAD 5.5794
31 5QB1 F1C 5.76132
32 2NP9 YE1 5.84615
33 3ZV6 NAD 6.46154
34 1S17 GNR 6.66667
35 1FIQ FAD 6.76923
36 3NRZ FAD 6.88525
37 5HP8 PYR 7.25806
38 2MBR EPU 8.92308
39 2MBR FAD 8.92308
40 4JB1 FAD 9.23077
41 5Y6Q MCN 9.25926
42 3K87 FAD 13.5135
43 5LYH 7B8 17.0984
44 1G27 BB1 20.2381
45 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 25.3165
Pocket No.: 2; Query (leader) PDB : 4E28; Ligand: 9MZ; 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: 4e28.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4E28; Ligand: 0MZ; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 4e28.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5EQ0 5R0 PHE ALA LEU ELY 5R5 None
2 3I59 N6S 3.21285
3 5D9J 0N8 3.74332
4 3SM2 478 3.78788
5 5CX6 CDP 4.61538
6 3P9C SAH 4.61538
7 3W2E FAD 4.79705
8 3W2E NAD 4.79705
9 1EQ2 ADQ 5.16129
10 2UYN 2KT 5.42636
11 3ZV6 NAD 6.46154
12 5HP8 PYR 7.25806
13 1PI5 SM2 7.69231
14 5Y6Q MCN 9.25926
15 4X3H ARG ILE PRO SER TYR ARG TYR ARG TYR 25.3165
Pocket No.: 4; Query (leader) PDB : 4E28; Ligand: 0MZ; 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: 4e28.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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