Receptor
PDB id Resolution Class Description Source Keywords
1JTQ 2.5 Å EC: 2.1.1.45 E. COLI TS COMPLEX WITH DUMP AND THE PYRROLO(2,3-D)PYRIMIDIN ANTIFOLATE LY341770 ESCHERICHIA COLI ANTIFOLATE CANCER DRUG RESISTANCE DTMP SYNTHESIS TRANSFE
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
LY3 A:501;
B:502;
 Valid;
Valid;
 none;
none;
 submit data
451.439 C20 H21 N9 O4 c1cc(...
UMP A:565;
B:565;
 Part of Protein;
Part of Protein;
 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
1JTQ 2.5 Å EC: 2.1.1.45 E. COLI TS COMPLEX WITH DUMP AND THE PYRROLO(2,3-D)PYRIMIDIN ANTIFOLATE LY341770 ESCHERICHIA COLI ANTIFOLATE CANCER DRUG RESISTANCE DTMP SYNTHESIS TRANSFE
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 1JTQ - LY3 C20 H21 N9 O4 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 1JTQ - LY3 C20 H21 N9 O4 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: LY3; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 LY3 1 1
2 LYB 0.683168 0.867647
3 LYA 0.509434 0.880597
4 DX6 0.473118 0.727273
5 3Y9 0.429825 0.867647
6 4DW 0.413793 0.835821
7 GPB 0.4 0.768116
Similar Ligands (3D)
Ligand no: 1; Ligand: LY3; Similar ligands found: 5
No: Ligand Similarity coefficient
1 DHF 0.8951
2 MTX 0.8744
3 THG 0.8631
4 CB3 0.8584
5 D16 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JTQ; Ligand: LY3; 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: 1jtq.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JTQ; Ligand: LY3; 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: 1jtq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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