MolNFT v1 · #31138 · protein
Crystal structure of T.THERMOPHILUS phenylalanyl-tRNA synthetase complexed with P-cl-phenylalanine
2AKW · Phenylalanyl-tRNA synthetase alpha chain: “Crystal structure of T.THERMOPHILUS phenylalanyl-tRNA synthetase complexed with P-cl-phenylalanine”. X-ray diffraction, 3 ligands (200, MN, SO4), 15 pockets (best druggability 0.73). MolNFT…
- PDB
- 2AKW
- Type
- protein
- Length
- 1,051 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenylalanyl-tRNA synthetase alpha chain; Phenylalanyl-tRNA synthetase beta chain
- EC
- 6.1.1.20
- UniProt
- P27001, P27002
- Ligands
- 200, MN, SO4
- Pockets
- 15 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phenylalanyl-tRNA synthetase alpha chain (EC 6.1.1.20) | protein | 266 | 31% helix, 27% strand | P27001 |
| B | Phenylalanyl-tRNA synthetase beta chain (EC 6.1.1.20) | protein | 785 | 28% helix, 29% strand | P27002 |
Ligands and binding sites
- 200 · 4-chloro-L-phenylalanine · ligand · chains A
- MN · Manganese (II) ion · metal · chains A, B
- SO4 · Sulfate ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 86 | 0.73 | 0.97 | 21 | empty |
| 2 | 421 | 0.69 | 0.81 | 49 | empty |
| 3 | 539 | 0.69 | 0.78 | 42 | 200 |
| 4 | 444 | 0.65 | 0.78 | 41 | empty |
| 5 | 157 | 0.58 | 0.82 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 4390 Ų buried · 71 hydrogen bonds · protein-protein
Compared structures
- 2AKW · Crystal Structure of T.Thermophilus Phenylalanyl-tRNA synthetase complexed with… · the same entry in another collection · chain B against B, TM-score 1.00
- P27002 · AlphaFold monomer V2.0 prediction for phenylalanine--tRNA ligase beta subunit (P27002) · a predicted model of the same protein · chain B against A, TM-score 0.97
- P27001 · AlphaFold monomer V2.0 prediction for phenylalanine--tRNA ligase alpha subunit (P27001) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P27001
- Every structure of UniProt P27002
- Elsewhere: RCSB PDB 2AKW · PDBe 2AKW · UniProt P27001 · UniProt P27002
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