Research workbench
Ternary complex of thymidylate synthase from pneumocystis carinii
Analyse Ternary complex of thymidylate synthase from pneumocystis carinii in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1CI7
- Type
- protein
- Length
- 584 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (thymidylate synthase)
- EC
- 2.1.1.45
- UniProt
- P13100
- Ligands
- UMP, CB3
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protein (thymidylate synthase) (EC 2.1.1.45) | protein | 292 | 33% helix, 19% strand | P13100 |
Ligands and binding sites
- UMP · 2'-deoxyuridine 5'-monophosphate · ligand · 2 copies · chains A, B
- CB3 · 10-propargyl-5,8-dideazafolic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 511 | 0.80 | 0.87 | 52 | UMP, CB3 |
| 2 | 512 | 0.76 | 0.84 | 52 | UMP |
| 3 | 111 | 0.51 | 0.81 | 20 | empty |
| 4 | 92 | 0.41 | 0.77 | 20 | empty |
| 5 | 65 | 0.33 | 0.76 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2062 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P13100
- Elsewhere: RCSB PDB 1CI7 · PDBe 1CI7 · UniProt P13100
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