MolNFT v1 · #27479 · protein
Crystal structure of the acylated beta-lactam sensor domain of BLAR1 from S. aureus
1XKZ · Regulatory protein BLAR1: “Crystal structure of the acylated beta-lactam sensor domain of BLAR1 from S. aureus”. X-ray diffraction, 2 ligands (CAZ, SO4), 4 pockets (best druggability 0.74). MolNFT v1 #27479 on GenesisL1: 3D…
- PDB
- 1XKZ
- Type
- protein
- Length
- 983 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Regulatory protein BLAR1
- UniProt
- P18357
- Ligands
- CAZ, SO4
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Regulatory protein BLAR1 | protein | 244 | 36% helix, 26% strand | P18357 |
| B | Regulatory protein BLAR1 | protein | 247 | 36% helix, 26% strand | P18357 |
| C | Regulatory protein BLAR1 | protein | 248 | 35% helix, 25% strand | P18357 |
Ligands and binding sites
- CAZ · Acylated ceftazidime · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 2 copies · chains B, C
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1081 | 0.74 | 0.77 | 106 | CAZ |
| 2 | 1021 | 0.70 | 0.75 | 105 | CAZ |
| 3 | 390 | 0.59 | 0.76 | 44 | SO4 |
| 4 | 66 | 0.27 | 0.72 | 20 | CAZ |
Interfaces
3 interfaces between chains.
- C–D · 469 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 297 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 249 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 1XKZ · Crystal structure of the acylated beta-lactam sensor domain of Blar1 from S. aureus · the same entry in another collection · chain D against D, TM-score 1.00
- P18357 · AlphaFold monomer V2.0 prediction for regulatory protein BLAR1 (P18357) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 1XKZ · PDBe 1XKZ · UniProt P18357
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