Receptor
PDB id Resolution Class Description Source Keywords
1JTU 2.2 Å EC: 2.1.1.45 E. COLI THYMIDYLATE SYNTHASE IN A COMPLEX WITH DUMP AND LY33 POLYGLUTAMYLATED PYRROLO(2,3-D)PYRIMIDINE-BASED ANTIFOLATE ESCHERICHIA COLI ANTIFOLATE DTMP SYNTHESIS CANCER DRUG RESISTANCE POLYGLUTAMYLATION TRANSFERASE
Ref.: MULTI-TARGETED ANTIFOLATES AIMED AT AVOIDING DRUG R FORM COVALENT CLOSED INHIBITORY COMPLEXES WITH HUMA ESCHERICHIA COLI THYMIDYLATE SYNTHASES. J.MOL.BIOL. V. 313 813 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYB A:501;
B:502;
 Valid;
Valid;
 none;
none;
 submit data
814.753 C35 H42 N8 O15 c1cc(...
UMP A:565;
B:565;
 Invalid;
Invalid;
 none;
none;
 submit data
308.182 C9 H13 N2 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JTU 2.2 Å EC: 2.1.1.45 E. COLI THYMIDYLATE SYNTHASE IN A COMPLEX WITH DUMP AND LY33 POLYGLUTAMYLATED PYRROLO(2,3-D)PYRIMIDINE-BASED ANTIFOLATE ESCHERICHIA COLI ANTIFOLATE DTMP SYNTHESIS CANCER DRUG RESISTANCE POLYGLUTAMYLATION TRANSFERASE
Ref.: MULTI-TARGETED ANTIFOLATES AIMED AT AVOIDING DRUG R FORM COVALENT CLOSED INHIBITORY COMPLEXES WITH HUMA ESCHERICHIA COLI THYMIDYLATE SYNTHASES. J.MOL.BIOL. V. 313 813 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 1JTU - LYB C35 H42 N8 O15 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1JTU - LYB C35 H42 N8 O15 c1cc(ccc1C....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 1DNA - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
10 6NNR - 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 6CDZ - UMC C9 H15 N2 O8 P C1CN(C(=O)....
21 1BQ1 - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
22 1KZI - THG C19 H23 N7 O6 c1cc(ccc1C....
23 1ZPR - UMP C9 H13 N2 O8 P C1[C@@H]([....
24 1F4G Ki = 330 nM TP4 C20 H25 N3 O10 S c1cc(ccc1C....
25 1TSD Kd = 0.04 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LYB; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 LYB 1 1
2 LY3 0.683168 0.867647
3 LYA 0.59596 0.983607
4 3Y9 0.504673 0.967742
5 GPB 0.485981 0.857143
6 DX6 0.483516 0.786885
7 28Z 0.478261 0.892308
8 29D 0.478261 0.892308
9 29C 0.478261 0.892308
10 83A 0.451327 0.9375
11 TLL 0.442623 0.717949
12 9L9 0.442308 0.779412
13 DXY 0.441441 0.726027
14 DXZ 0.441441 0.726027
15 3TZ 0.440678 0.823529
16 PFG 0.430894 0.811594
17 3YA 0.429825 0.863636
18 GHW 0.424779 0.811594
19 21V 0.413793 0.774648
20 DDF 0.413793 0.774648
21 4DW 0.408696 0.903226
22 OE7 0.405172 0.80303
23 GHC 0.405172 0.8
24 NHS 0.403509 0.885246
25 3YE 0.401786 0.951613
26 3YD 0.401786 0.951613
27 OEJ 0.4 0.854839
Similar Ligands (3D)
Ligand no: 1; Ligand: LYB; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JTU; Ligand: LYB; 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: 1jtu.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JTU; Ligand: LYB; 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: 1jtu.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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