Receptor
PDB id Resolution Class Description Source Keywords
1KCE 2 Å EC: 2.1.1.45 E. COLI THYMIDYLATE SYNTHASE MUTANT E58Q IN COMPLEX WITH CB3 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) ESCHERICHIA COLI TRANSFERASE REACTION INTERMEDIATE
Ref.: AN ESSENTIAL ROLE FOR WATER IN AN ENZYME REACTION M THE CRYSTAL STRUCTURE OF THE THYMIDYLATE SYNTHASE M E58Q. BIOCHEMISTRY V. 35 16270 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CB3 A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
477.469 C24 H23 N5 O6 C#CCN...
UMP A:301;
B:301;
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
1KCE 2 Å EC: 2.1.1.45 E. COLI THYMIDYLATE SYNTHASE MUTANT E58Q IN COMPLEX WITH CB3 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) ESCHERICHIA COLI TRANSFERASE REACTION INTERMEDIATE
Ref.: AN ESSENTIAL ROLE FOR WATER IN AN ENZYME REACTION M THE CRYSTAL STRUCTURE OF THE THYMIDYLATE SYNTHASE M E58Q. BIOCHEMISTRY V. 35 16270 1996
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1KCE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
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 1KCE - CB3 C24 H23 N5 O6 C#CCN(Cc1c....
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: CB3; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 CB3 1 1
2 PFG 0.902174 0.96875
3 DZF 0.459459 0.861538
4 NHS 0.445455 0.870968
5 3YA 0.433628 0.771429
6 3Y9 0.428571 0.782609
7 D16 0.422414 0.753425
8 9L9 0.419048 0.742857
9 83A 0.417391 0.811594
10 THF 0.40678 0.783784
11 1JY 0.406015 0.811594
12 21V 0.405172 0.739726
13 DDF 0.405172 0.739726
14 DHF 0.403509 0.785714
15 LYA 0.401786 0.794118
16 1YA 0.4 0.828571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KCE; Ligand: CB3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1kce.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1KCE; Ligand: CB3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1kce.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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