MolNFT v1 · #121455 · protein
Crystal structure of TEM1 beta-lactamase in the presence of 2.0 mpa xenon
5HW5 · Beta-lactamase tem: “Crystal structure of TEM1 beta-lactamase in the presence of 2.0 mpa xenon”. X-ray diffraction, 1 ligand (XE), 7 pockets (best druggability 0.76). MolNFT v1 #121455 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5HW5
- Type
- protein
- Length
- 1,052 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase tem
- EC
- 3.5.2.6
- UniProt
- P62593
- Ligands
- XE
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Beta-lactamase tem (EC 3.5.2.6) | protein | 263 | 45% helix, 17% strand | P62593 |
Ligands and binding sites
- XE · Xenon · ion · 13 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1112 | 0.76 | 0.79 | 90 | empty |
| 2 | 839 | 0.75 | 0.79 | 72 | empty |
| 3 | 258 | 0.51 | 0.75 | 32 | empty |
| 4 | 68 | 0.43 | 0.81 | 16 | empty |
| 5 | 69 | 0.41 | 0.80 | 17 | empty |
Interfaces
5 interfaces between chains.
- A–B · 655 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 485 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 235 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 217 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 60 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 5HW5 · Crystal structure of TEM1 beta-lactamase in the presence of 2.0 MPa xenon · the same entry in another collection · chain D against D, TM-score 1.00
- P62593 · AlphaFold monomer V2.0 prediction for beta-lactamase tem (P62593) · a predicted model of the same protein · chain B 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 P62593
- Elsewhere: RCSB PDB 5HW5 · PDBe 5HW5 · UniProt P62593
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