Attributes
UniProt ID
Protein Name
Thymidylate synthase
Ligand Name
2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
DrugBank ID
PDB Ligand Accession
ChEMBL ID
n/a
PubChem ID
n/a
InChIKey
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
SMILES
c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O
Drug Action
No data available
Affinity Metrics
No affinity data available
3D Structure
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Structure: 1JU6
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Color Legend
Unassigned regionsLigand / hetero atomse1ju6A1e1ju6B1e1ju6C1e1ju6D1
ECOD domains from experimental PDB structures interacting with ligand DB00642
| UniProt | DrugBank | PDB Ligand | PDB ID | ECOD Domain | Range Definition |
|---|---|---|---|---|---|
| P04818 | DB00642 | LYA | 1ju6 | e1ju6A1 | A:28-313 |
| P04818 | DB00642 | LYA | 1ju6 | e1ju6B1 | B:28-313 |
| P04818 | DB00642 | LYA | 1ju6 | e1ju6C1 | C:28-313 |
| P04818 | DB00642 | LYA | 1ju6 | e1ju6D1 | D:28-313 |
| P04818 | DB00642 | LYA | 1juj | e1jujA1 | A:28-313 |
| P04818 | DB00642 | LYA | 1juj | e1jujB1 | B:28-313 |
| P04818 | DB00642 | LYA | 1juj | e1jujC1 | C:28-313 |
| P04818 | DB00642 | LYA | 1juj | e1jujD1 | D:28-313 |