Receptor
PDB id Resolution Class Description Source Keywords
1TLC 2.1 Å EC: 2.1.1.45 THYMIDYLATE SYNTHASE COMPLEXED WITH DGMP AND FOLATE ANALOG 1 ESCHERICHIA COLI METHYLTRANSFERASE
Ref.: PROMOTION OF PURINE NUCLEOTIDE BINDING TO THYMIDYLA SYNTHASE BY A POTENT FOLATE ANALOGUE INHIBITOR, 184 PROC.NATL.ACAD.SCI.USA V. 92 3493 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGP A:265;
B:265;
Valid;
Valid;
none;
none;
Kd = 0.076 uM
347.221 C10 H14 N5 O7 P c1nc2...
F89 A:266;
B:266;
Valid;
Valid;
none;
none;
submit data
500.503 C27 H24 N4 O6 CC1=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TLC 2.1 Å EC: 2.1.1.45 THYMIDYLATE SYNTHASE COMPLEXED WITH DGMP AND FOLATE ANALOG 1 ESCHERICHIA COLI METHYLTRANSFERASE
Ref.: PROMOTION OF PURINE NUCLEOTIDE BINDING TO THYMIDYLA SYNTHASE BY A POTENT FOLATE ANALOGUE INHIBITOR, 184 PROC.NATL.ACAD.SCI.USA V. 92 3493 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1TLC Kd = 0.076 uM DGP C10 H14 N5 O7 P c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1TLC Kd = 0.076 uM DGP C10 H14 N5 O7 P c1nc2c(n1[....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1JTU - LYB C35 H42 N8 O15 c1cc(ccc1C....
2 1J3K Ki = 0.037 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
3 1J3J Ki = 9.8 nM CP6 C12 H13 Cl N4 CCc1c(c(nc....
4 1J3I Ki = 0.011 nM WRA C14 H18 Cl3 N5 O2 CC1(N=C(N=....
5 1NCE - UMP C9 H13 N2 O8 P C1[C@@H]([....
6 1JTQ - LY3 C20 H21 N9 O4 c1cc(ccc1C....
7 1FWM - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
8 1JG0 ic50 = 5 uM DDT C33 H33 N3 O7 S2 CN(C)c1ccc....
9 4KNZ - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
10 1DNA - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
11 1F4F Ki = 24 uM TP3 C17 H20 N2 O9 S c1cc(ccc1C....
12 1SYN Kd = 0.1 nM F89 C27 H24 N4 O6 CC1=Nc2ccc....
13 1KCE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
14 1DDU - DDU C9 H12 N2 O4 C[C@@H]1[C....
15 4GEV - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
16 1TLC Kd = 0.076 uM DGP C10 H14 N5 O7 P c1nc2c(n1[....
17 1AIQ - UMP C9 H13 N2 O8 P C1[C@@H]([....
18 1TDU - DUR C9 H12 N2 O5 C1[C@@H]([....
19 1AXW - UMP C9 H13 N2 O8 P C1[C@@H]([....
20 1BQ1 - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
21 1KZI - THG C19 H23 N7 O6 c1cc(ccc1C....
22 1ZPR - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 1F4G Ki = 330 nM TP4 C20 H25 N3 O10 S c1cc(ccc1C....
24 1TSD Kd = 0.04 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGP; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 DGP 1 1
2 DG 1 1
3 DGI 0.815789 0.986842
4 DGT 0.775 0.986842
5 DG DG 0.693182 0.925
6 DI 0.62963 0.973333
7 G 0.60241 0.922078
8 5GP 0.60241 0.922078
9 CGP 0.596154 0.925926
10 DC DG 0.575472 0.902439
11 GDP 0.516484 0.910256
12 GH3 0.515789 0.935065
13 D5M 0.511905 0.894737
14 DA 0.511905 0.894737
15 3GP 0.505747 0.909091
16 2GP 0.505747 0.922078
17 GP3 0.505495 0.8875
18 G3D 0.505263 0.922078
19 GP2 0.5 0.924051
20 GTP 0.5 0.910256
21 DU DU DU DU BRU DG DU 0.495935 0.850575
22 G4P 0.494845 0.922078
23 GNH 0.494624 0.898734
24 P2G 0.494382 0.871795
25 G2P 0.489583 0.924051
26 GMP 0.487805 0.797468
27 GMV 0.484211 0.8875
28 ALF 5GP 0.484211 0.833333
29 P1G 0.483516 0.884615
30 G2R 0.48 0.948718
31 GAV 0.479592 0.876543
32 GCP 0.479167 0.911392
33 G1R 0.479167 0.898734
34 0O2 0.475248 0.922078
35 GNP 0.474227 0.8875
36 GSP 0.474227 0.865854
37 GDP MG 0.473684 0.864198
38 3PD UM3 0.473214 0.878049
39 DOI 0.47191 0.87013
40 DG DA DC DG 0.469697 0.891566
41 GDP BEF 0.46875 0.843373
42 DG DC 0.466667 0.9375
43 DA DC DG DA 0.466165 0.891566
44 GPG 0.460784 0.876543
45 GPX 0.46 0.909091
46 GDP ALF 0.455446 0.833333
47 GTP MG 0.454545 0.864198
48 BEF GDP 0.454545 0.833333
49 3ZE 0.451613 0.897436
50 CF2 0.451613 0.811765
51 DA DU DG DA 0.451327 0.845238
52 GCP G 0.45 0.875
53 GPD 0.449541 0.890244
54 Y9Z 0.443396 0.869048
55 GKE 0.443396 0.876543
56 GDD 0.443396 0.876543
57 GDC 0.443396 0.876543
58 G G 0.442308 0.875
59 GDP AF3 0.441176 0.833333
60 DG DT DC 0.439024 0.860465
61 G3A 0.435185 0.8875
62 YGP 0.433962 0.845238
63 DC DG DA DC 0.431818 0.91358
64 G5P 0.431193 0.8875
65 SGP 0.430108 0.817073
66 JB2 0.427273 0.876543
67 G G U 0.427273 0.898734
68 GDR 0.425926 0.876543
69 GTG 0.425926 0.855422
70 GFB 0.425926 0.876543
71 DAT 0.425532 0.896104
72 6CK 0.422018 0.855422
73 DT DA DC DG 0.42069 0.870588
74 DC DG DT DA 0.417808 0.870588
75 GKD 0.414414 0.876543
76 BGO 0.413793 0.865854
77 U2G 0.413793 0.855422
78 GDX 0.410714 0.8875
79 DTP 0.408163 0.896104
80 CG2 0.40678 0.855422
81 AS 0.406593 0.85
82 GDP 7MG 0.405405 0.853659
83 JB3 0.405172 0.865854
84 UCG 0.404762 0.876543
85 8OG 0.404255 0.855422
86 NGD 0.401709 0.876543
87 FEG 0.401709 0.869048
88 G A A A 0.4 0.864198
Ligand no: 2; Ligand: F89; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 F89 1 1
2 3TU 0.465649 0.847222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TLC; Ligand: DGP; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 1tlc.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PZM 5GP 0.01241 0.4034 0.947867
2 3MBI HSX 0.01456 0.40004 1.88679
3 3ZGE ASP 0.02311 0.40234 2.64151
4 2VBU CDP 0.003356 0.44908 5.14706
5 3R4S SIA 0.01194 0.40806 5.66038
6 4OWK NGA 0.003137 0.44308 7.97101
7 4LO2 GAL BGC 0.01059 0.41519 8.16327
8 5B6D C5P 0.0000001552 0.59 28.6792
Pocket No.: 2; Query (leader) PDB : 1TLC; Ligand: F89; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 1tlc.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XCL SAH 0.01692 0.41047 2.97872
2 1YTM OXD 0.01757 0.41072 4.5283
Pocket No.: 3; Query (leader) PDB : 1TLC; Ligand: F89; 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: 1tlc.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1TLC; Ligand: DGP; 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: 1tlc.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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