MolNFT v1 · #27123 · protein
Crystal structure of the benzylpenicillin-acylated BLAR1 sensor domain from staphylococcus aureus
1XA7 · Regulatory protein BLAR1: “Crystal structure of the benzylpenicillin-acylated BLAR1 sensor domain from staphylococcus aureus”. X-ray diffraction, 1 ligand (PNM), 4 pockets (best druggability 0.38). MolNFT v1 #27123 on GenesisL1: 3D…
- PDB
- 1XA7
- Type
- protein
- Length
- 482 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Regulatory protein BLAR1
- UniProt
- P18357
- Ligands
- PNM
- Pockets
- 4 · best druggability 0.38
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Regulatory protein BLAR1 | protein | 242 | 37% helix, 22% strand | P18357 |
| B | Regulatory protein BLAR1 | protein | 240 | 34% helix, 23% strand | P18357 |
Ligands and binding sites
- PNM · Open form - penicillin G · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 96 | 0.38 | 0.76 | 29 | empty |
| 2 | 65 | 0.33 | 0.76 | 21 | empty |
| 3 | 86 | 0.32 | 0.73 | 20 | PNM |
| 4 | 78 | 0.31 | 0.73 | 15 | PNM |
Modifications
Observed in the structure: 18 modified, 2 covalent (engineered, covalent ligand).
Compared structures
- 1XA7 · Crystal structure of the benzylpenicillin-acylated BlaR1 sensor domain from… · the same entry in another collection · chain A against A, TM-score 1.00
- P18357 · AlphaFold monomer V2.0 prediction for regulatory protein BLAR1 (P18357) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P18357
- Elsewhere: RCSB PDB 1XA7 · PDBe 1XA7 · UniProt P18357
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