MolNFT v1 · #188065 · protein
Crystal structure of thymidylate synthase from acinetobacter baumannii
7TA9: “Crystal structure of thymidylate synthase from acinetobacter baumannii”. X-ray diffraction, 8 pockets (best druggability 0.62). MolNFT v1 #188065 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7TA9
- Type
- protein
- Length
- 535 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate synthase
- EC
- 2.1.1.45
- UniProt
- V5VIF5
- Pockets
- 8 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate synthase (EC 2.1.1.45) | protein | 275 | 38% helix, 25% strand | V5VIF5 |
| B | Thymidylate synthase (EC 2.1.1.45) | protein | 260 | 40% helix, 26% strand | V5VIF5 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 294 | 0.62 | 0.79 | 37 | EDO, PEG |
| 2 | 228 | 0.53 | 0.76 | 31 | empty |
| 3 | 57 | 0.49 | 0.86 | 20 | empty |
| 4 | 108 | 0.39 | 0.76 | 18 | empty |
| 5 | 87 | 0.36 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2011 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 7TA9 · Crystal Structure of thymidylate synthase from Acinetobacter baumannii · the same entry in another collection · chain A against A, TM-score 1.00
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 V5VIF5
- Elsewhere: RCSB PDB 7TA9 · PDBe 7TA9 · UniProt V5VIF5
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