Receptor
PDB id Resolution Class Description Source Keywords
1kzi 1.75 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF ECTS/DUMP/THF COMPLEX ESCHERICHIA COLI ENZYME SUBSTRATE COMPLEX TRANSFERASE
Ref.: TRYPTOPHAN 80 AND LEUCINE 143 ARE CRITICAL FOR THE TRANSFER STEP OF THYMIDYLATE SYNTHASE BY CONTROLLIN SITE ACCESS. BIOCHEMISTRY V. 41 7021 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO3 A:803;
A:804;
A:805;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
60.009 C O3 C(=O)...
DTT B:802;
 Invalid;
 none;
 submit data
154.251 C4 H10 O2 S2 C([C@...
DTU A:800;
 Part of Protein;
 none;
 submit data
154.251 C4 H10 O2 S2 C([C@...
GOL A:801;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
THG A:303;
B:305;
 Valid;
Valid;
 none;
none;
 submit data
445.429 C19 H23 N7 O6 c1cc(...
UMP A:302;
B:304;
 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
1KZI 1.75 Å EC: 2.1.1.45 CRYSTAL STRUCTURE OF ECTS/DUMP/THF COMPLEX ESCHERICHIA COLI ENZYME SUBSTRATE COMPLEX TRANSFERASE
Ref.: TRYPTOPHAN 80 AND LEUCINE 143 ARE CRITICAL FOR THE TRANSFER STEP OF THYMIDYLATE SYNTHASE BY CONTROLLIN SITE ACCESS. BIOCHEMISTRY V. 41 7021 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 1KZI - THG C19 H23 N7 O6 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 1KZI - THG C19 H23 N7 O6 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: THG; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 THG 1 1
2 1YJ 1 1
3 1YA 0.66 0.954545
4 C2F 0.623762 0.887324
5 FFO 0.617647 0.926471
6 FON 0.518182 0.926471
7 THF 0.490909 0.873239
8 9L9 0.484848 0.892308
9 TLL 0.478632 0.863014
10 FGD 0.471698 0.846154
11 MEF 0.469027 0.84
12 DHF 0.462963 1
13 THH 0.455357 0.733333
14 GHC 0.454545 0.684211
15 29C 0.452174 0.838235
16 28Z 0.452174 0.838235
17 3TZ 0.452174 0.774648
18 29D 0.452174 0.838235
19 83A 0.45045 0.826087
20 GHW 0.449541 0.693333
21 GUE 0.431034 0.875
22 FOL 0.428571 0.863636
23 DZF 0.428571 0.848485
24 LYA 0.422018 0.782609
25 DXZ 0.401786 0.777778
26 DXY 0.401786 0.777778
27 DDF 0.4 0.910448
28 21V 0.4 0.910448
Similar Ligands (3D)
Ligand no: 1; Ligand: THG; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MTX 0.9330
2 GPB 0.8987
3 LY3 0.8631
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KZI; Ligand: THG; 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: 1kzi.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KZI; Ligand: THG; 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: 1kzi.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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